FCT Relatório Científico 2011 Print: 27-03-2012 14:38:52 [Centro de Investigação em Engenharia dos Processos Químicos e dos Produtos da Floresta]

General Information

(EQB-Centro-102) Name of Research Unit: Centro de Investigação em Engenharia dos Processos Químicos e dos Produtos da Floresta

Coordinator: Maria da Graça Bontempo Vaz Rasteiro

Main Scientific Domain: Engenharia Química e Biotecnologia

Other Subdomains: n/a

Host Institutions

Leading Host Institution: Faculdade de Ciências e Tecnologia - Universidade de CoimbraUniversidade de Coimbra

Other Institutions Involved:

Objectives & Achievements

Unit Description

As described in former reports the Chemical Process Engineering and Forest Products Research Centre (CIEPQPF) was established in 1994 to create a structured framework for the research activities in the Chemical Engineering Dep. (DEQ) of FCT-UC currently integrating 5 research groups The research activities have been coordinated by an executive board and by a scientific committee composed by all the research members with a PhD degree plus a representative of the non-PhD researchers. In 2011 new statutes were approved which altered the composition of the Scientific Committee. This committee is now composed of 11 members, 5 are the coordinators of the research groups and the others are indicated by the groups depending on their dimension. During 2011 the executive board of CIEPQPF was composed by Margarida Figueiredo (President), António Portugal and Nuno Oliveira. In December 2011 the Scientific Committee elected for director of the Center, Graça Rasteiro. The executive board comprises now the director and two vice-directors, Rosa Quinta Ferreira (coordinator of the research group on Reaction, Separation and Environment Eng.) and Marco Reis (coordinator of the research group on Process Systems Eng.) all Professors from DEQ/UC. In CIEPQPF’s organization it is also foreseen an Advisory Committee which includes both national (4) and foreign (3) experts. The composition of the Advisory Board can be found in CIEPQPF web page (www.uc.pt/fctuc/deq/ciepqpf). In 2011 CIEPQPF counted 43 integrated researchers holding a PhD degree (24 Professors from UC, 5 Professors from other schools, 5 auxiliary researchers and 9 Post Docs). These members supervise approximately 60 grant holders (PhD students and researchers hired by projects) which corresponds to an increase of 30% in relation to 2010. Presently 49 PhD students are developing their thesis work in CIEPQPF which corresponds to an increase of 26% relatively to 2010. Additionally 28 members from other institutions collaborate in the scientific activities of CIEPQPF. CIEPQPF was evaluated as Excellent in December 2008. As a result of this evaluation, the yearly budget of the Unit is now 183 838 € for the period 2011/2012 according to the contract signed with FCT (CIEPQPF Strategic Project). Additional resources were provided from individual granted projects. In 2011 the total amount of on-going I&D contracts was 4 869 565 €. FCT funded a total of 21 projects amounting to 1 739 695 €, while research contracts established with national and international companies (either in the QREN framework or directly funded by industry) amounted to 1 543 100 €. Regarding internationally funded projects including European projects (4), the total amount contracted in 2011 was 1 576 070 €. This corresponds to an increase of 18% of the total contracted research and to an increase of 30% on the internationally contracted research. The yearly budget is partly allocated to expenses associated to common needs and divided by the 5 research groups based on their dimension and scientific productivity.

General Objectives

As stated in previous reports, the general objectives of CIEPQPF, can be summarized as follows: • Consolidation of the accumulated know-how in a number of critical areas by increasing the research quality carried out in the centre namely in the area of forest products. This goal can be accomplished by taking advantage of all the available analytical equipment and prototypes, by intensifying the synergies between the research group activities around common objectives and by promoting interdisciplinary problem solving approaches. • Contribution to the development of integrated approaches for materials, for product and chemical plant design and development, bridging fundamental science and technological applications. New fields are being considered lately by CIEPQPF researchers, which include molecular modeling, nanomaterials production, biomaterials for special applications including health, nanotoxicology, development of new methodologies for process monitoring and control, among others. • Reduction of the environmental impact of chemical processes and contribution for the development of greener ways of production, namely in new fuels and wastes recovery, as well as on the development of advanced effluent treatment technologies. • Reinforcement of multilateral cooperation between CIEPQPF and other national and international research centers and industries. Participation in international networks. Scientific cooperation with European and worldwide R&D centers has been intensified aiming at a higher degree of internationalization. • Provision for sound technological support to industrial partners by strengthening the efforts of applied development with industry, namely through participation in consortium projects including with spin-off companies based on research developed in the research center. • Preparation of specialized training courses, organization of open days for the community, namely directed to secondary school teachers and students, as well as organization of workshops directed to the industrial sector in order to disclose information about CIEPQPF activities, are also important parts of the mission of CIEPQPF.

Main Achievements during the year of 2011

In comparison to last year, the rate of publication was again quite improved with 2 books published, 9 book chapters and 103 papers in international peer reviewed journals, many in high impact journals (46% increase relative to 2010) as well as 52 communications in international congresses published in their proceedings. Objectives & Achievements

A significant number of projects (19) was initiated in 2011, corresponding to a total of 1 413 620 €. The overall amount of on-going contracts was 4 869 565 €. An increase of 18% relatively to 2010. The number of European projects doubled (4 EU projects now going on) corresponding to a total amount contracted of 1 576 070 € (30% more than in 2010). Two new EU projects (Aersus – FP7/SPACE and ESA-AAM-MN-01) were approved to be started in 2012. The number of contracts signed with involvement of industry is now 5 corresponding to a total amount of 1 543 100 €. Several candidatures for research projects (7) were approved in 2011 which will start only in 2012. Two Doctoral Programmes, one in Chemical Eng. and the other in Refining, Petrochemical and Chemical Eng. (with 3 other universities) are going on. A collaboration exists as well on the Doctoral Program “Energy for Sustainability”. 12PhD students were admitted in 2011 for the former program. The total number of PhD students developing their work in CIEPQPF is now 49 (increase of 26% relative to 2010). The number of PhD theses finished positively during 2011 was 9. Ten candidatures for PhD grants were approved in 2011 including a BDE. Some of them will only start on January 2012. 3 new post-doc grants were initiated in 2011. CIEPQPF hosted in 2011 2 IAESTE trainees from Brazil and Turkey. The unit hosted in 2011 7 visiting professors and 7 visiting researchers from the following universities: Univ. Santiago Compostela; Univ. Federal São João Del-Rei and UNICAMP in Brazil; Univ. Buenos Aires and Univ. Nacional del Sur, Argentina; National Univ. of Colombia; Univ. Granada. The new Web Page of the unit was put on-line in 2011. A new collaborator was hired to work in the analytical sector of the center. The objective is to increase the amount of services rendered to outside entities namely to industry. CIEPQPF’s Advisory Committee was created in 2011 including 4 national and 3 foreign experts. The experimental program of the PILLS FP7 project “Process Intensification methodologies applied to Liquid-Liquid Systems in structured equipment” started in 2011. The midterm dissemination event of the project took place in CIEPQPF. A new facility to measure the speed of sound in liquids was built to measure this property for ionic liquids and mixtures. Organization of ENBIS-11th Annual conf., Coimbra Sept. 2011; co-organization of CMNE 2011, Coimbra June 2011; co-organization of Symp. “Repensar o Ensino da Engª” in CLME 2011, Maputo, Sept. 2011. The coordinator of the Process Systems Engineering group is currently vice-president of the European Network for Business and Industrial Statistics. The research center goes on being actively involved in international networks: RIMADEL, RIADICYP, RIARREC, BIOTECHUNTE and ERCOFTAC. In 2011 the unit got involved in a new COST Action: FP 1005 - Fiber suspension flow modeling – a key for innovation and competitiveness in the pulp & paper industry, coordination of the Working Group “Rheology Modelling”

Activities

Integrative/multidisciplinary activities during the year of 2011

Researchers of the various groups continued, in 2011, their collaboration in multidisciplinary projects that also included members of other institutions, either other universities or industrial partners. Intense activity was developed regarding projects involving trans and multidisciplinary activities as follows: biofuels and bioethanol; biomaterials, in close collaboration with experts in medicine, biochemistry and engineering; research activities in silica-based aerogels; preparation of stimuli- responsive magnetic functionalized nanoparticles; hydrogels; ionic liquids; supercritical fluid technologies; chemical process optimization and integrated supervision; waste management and separation processes; studies of attainable structures of microcapsules produced by solvent extraction/evaporation; development of improved methods for controlling biofouling of invasive bivalves (resulting in the establishment of a network of industrial partners); development of Innovation Systems approaches in renewable energy technologies; development of new electrical impedance tomography tools; studies of nanotoxicology, etc. These are all topics corresponding to research going on synergistically among groups and, in some cases, with researchers from outside Portuguese institutions. Regarding Portuguese institutions it is worth mentioning the cooperation with researchers from the Electrical Eng. Department of UC, with CNC and Univ. of Minho, with researchers from the Chemistry Department of UC and with researchers from Univ. of Aveiro. Collaborations with international entities were strengthened, namely with institutions from the following countries: UK - Imperial College, Manchester Metropolitan Univ., Univ. of Cambridge and Leeds Univ.; Switzerland - Ecole Polythecnique Fédérale de Lausanne; Poland - Warsaw Univ. of Technology, Czestochowa Univ.; Belgium – Univ. of Mons, Gent Univ.; France – Univ. of Grenoble Germany - Institut für Mikrotechnic Mainz, Technologie Transfer Zentrum Bremmerhaven, Faculty of Mechanical Engineering Aachen Univ.; Italy – University of Rovira & Virgili; Spain - Institute of Marine Research of Vigo, Universidad Complutense Madrid, Univ. of Girona, Universidad Autonoma Barcelona, Univ. Santiago Compostela, Univ. of Extremadura, University of Granada; Finland – Abo Akademi Univ., KCL; Slovenia – Univ. Ljubljana; USA - Massachusetts Institute of Technology, Carnegie Mellon Univ., State Univ. of NY, Pensylvania Univ., Univ. of California Los Angeles – UCLA; Brazil - Univ. of S. Paulo, Univ. Campinas-UNICAMP, Universidade Federal Pará, Univ. Federal São João Del-Rei; Argentina – Univ. Buenos Aires, Univ. San Martin, Univ. Misiones, Univ. Nacional del Sur, CONICET, Univ. Nacional de Cordoba; Colombia – Universidad Nacional de Colombia, among others, as will be described in more detail in the report of each research group. 3 seminars were hosted by the Center: Prof. Bob Powell from California Univ., Davies, Eng. Manuel Delgado from Prado-Cartolinas da Lousã S.A and Eng. David Vaz from SBM Offshore in Holland. Activities

Outreach activities during the year of 2011

Many activities to promote both the Department and the Research Center were organized during 2011 with the participation of CIEPQPF researchers and research students. In fact, from the results of similar actions held in previous years, it can be said that these actions helped in attracting more and better graduate students for our Integrated MSc. Many students from secondary schools visited the Chemical Engineering Department and, additionally, many researchers went to secondary schools to disseminate information about Chemical Engineering Science and profession. The unit went on receiving trainees (chemical laboratory technicians) from the professional school Jaime Cortesão in Coimbra, based on the protocol signed in 2010. In 2011 5 trainees were hosted by CIEPQPF. Under the Erasmus, Leonardo da Vinci and other bilateral scientific programs, many undergraduate students and chemical engineering graduates continued to be able to study and develop research or training abroad. Also under the new rules based on the Bologna treaty, many students from other European universities came to study in our Department, namely to develop their final thesis work in the framework of CIEPQPF. The relationship with PRODEQ was reinforced. In November 2011 and to celebrate the 10th anniversary of PRODEQ, the workshop “PRODEQ 10” took place in close cooperation with CIEPQPF. The workshop was aimed at showing to the industrial sector the competencies of CIEPQPF. Several researchers from the center presented work going on in CIEPQPF, in parallel with a poster exhibition. The workshop ended with a round table involving industrial partners and members of other institutions. The unit keeps a close cooperation with spin-off companies originated at CIEPQPF: CIENGIS and ADVANTECH, namely through involvement in QREN projects. In October 2011 DEQ and CIEPQPF hosted a seminar by the director of SOLVAY – Portugal, directed to our first year students. Intense collaboration is going on with the Portuguese Engineers Association (where members of CIEPQPF occupy relevant positions), as well as with the Portuguese Society for Engineering Education – SPEE. It was approved the organization of a special session “Talking about Teaching” included in the IGIP International Conference on Engineering Pedagogy, in Austria, 2012, involving one senior researcher from CIEPQPF. The new web page of CIEPQPF (www.uc.pt/fctuc/deq/ciepqpf), available on-line in 2011, constitutes a fundamental tool to reach different publics (secondary students, society in general, economic players, researchers, students looking for mobility placements, etc.).

Funding

2008 2009 2010 2011

LA FCT 0,00 0,00

Units FCT 113.400,00 169.125,00 170.500,00 183.838,00

Projects FCT 318.670,00 261.448,25 342.000,00 575.687,00

Other (National) 103.417,00 9.600,00 0,00 10.700,00

Other (International) 72.327,00 198.742,67 380.000,00 525.357,00

National Industry 67.180,00 358.773,93 537.000,00 711.349,00

International Industry 6.165,00 4.600,00 4.600,00 36.000,00

681.159,00 1.002.289,85 1.434.100,00 2.042.931,00

General Indicators

2007 2008 2009 2010 2011 Total

No. of Researchers Hired (Ciência Programme) 0,00 0,00 0,00 0,00 0,00 0,00

No. of Researchers integrated with PhD 0,00 0,00 0,00 0,00 45,00

Training PhDs (PhD thesis completed) 0,00 0,00 0,00 0,00 9,00 9,00

Researchers Hired

Name Start Date End Date Other Institution

No researchers found...

Technical Personnel Hired

Name Start Date End Date Other Institution

Universidade de Paula Cristina Nunes Ferreira Calvinho 02-01-2012 02-07-2012 Coimbra

Additional Comments

Additional Comments

Although the contract of the new collaborator Paula Calvinho, PhD had begun in January 2, 2012, the entire hiring process was done during the year 2011

Research Groups Research Groups

Reference Title / Principal Investigator

Thermodynamics and Thermophysical Properties of Fluis RG-Centro-102-1922 (Isabel Maria Almeida Fonseca)

Particles, Polymers and Biomaterials Technology RG-Centro-102-1923 (Maria Margarida Lopes Figueiredo)

Process Systems Engineering RG-Centro-102-1924 (Marco Paulo Seabra dos Reis)

Computing, Statistics and Materials RG-Centro-102-1925 (António Alberto Torres Garcia Portugal)

Reaction, Separation and Environment Engineering RG-Centro-102-1926 (Rosa Maria de Oliveira Quinta Ferreira)

Strategic Project Adjustments

There are no significant deviations in regard to the strategic Project approved in 2011. The only aspect worth of mention is the later hiring of the new research technician collaborator due to the later arrival of the transfer from FCT. We will refer here that 6 new projects have already been approved to start in 2012, 2 being European projects (Aersus, FP7-SPACE and AAM, European Space Agency) and several of them being with external partners including one financed by QREN. Four new industrial contracts are already foreseen for 2012 (CUF SA, Dow, Pfizer and AQUA+TECH). Additionally, the dissemination activities will be intensified in 2012 with the set up of a programme of monthly scientific seminars and the organization of a research workshop at the end of the year. Moreover, it is expected an increase of services supply to outside customers, as well as the preparation of two short courses on the topic of laboratory analytical techniques. FCT Relatório Científico 2011 Print: 27-03-2012 14:44:22 [Centro de Investigação em Engenharia dos Processos Químicos e dos Produtos da Floresta]

Group Description

(RG-Centro-102-1922) Title of Research Group: Thermodynamics and Thermophysical Properties of Fluis

Principal Investigator: Isabel Maria Almeida Fonseca

Main Scientific Domain: Engenharia Química e Biotecnologia

Group Host Institution: Faculdade de Ciências e Tecnologia - Universidade de Coimbra

Funding, source, dates

Funding, source, dates

FCT Base: 6.385.00 Euros

Objectives & Achievements

Objectives

(i) Determination of the solubilities of CF4, CH3F, CH2F2 and CHF3 in lower alcohols. Development of semiempirical correlations between the solubility of gases in the solvents at 298 K and atmospheric pressure. We will measure gas-liquid solubilities of hydrofluorocarbons, HFCs, in aromatic solvents determined near the room temperature range, at atmospheric pressure, using an automated apparatus recently assembled in our laboratory. The CPA EoS will be used to model these systems where association and cross-association by hydrogen bonds will be expected between solute and solvent molecules.

(ii) The measurement of thermophysical properties of pure ionic liquids will be an important issue. Density measurements of ammonium protic ionic liquids in large ranges of temperature. From these equations thermomechanical coefficients as the isothermal compressibility, thermal expansivity, thermal pressure, and internal pressure will be calculated.

(iii) Assembly of a new facility to measure the speed of sound in liquids will be used to measure this property for ionic liquids and ionic liquid mixtures with molecular solvents. This work is done in collaboration with the Departamento de Engenharia Electrotécnica of FCTUC. We expect high accuracy data from the measurements (uncertainty of the order 0.5 m.s-1).

Main Achievements

(i) Determination of the solubilities of CF4, CH3F, CH2F2 and CHF3 in lower alcohols. Semiempirical correlations have been developed between the solubility of gases in the solvents at 298 K and atmospheric pressure. (ii) Determination of gas-liquid solubilities of hydrofluorocarbons, HFCs, in aromatic solvents in the temperature range, [288, 310] K, at atmospheric pressure, using an automated apparatus recently assembled in our laboratory. (iii) The CPA EoS was used to model these systems where association and cross- association by hydrogen bonds were expected between solute and solvent molecules. Satisfactory results have been obtained.

(iv) The measurement of thermophysical properties of pure ionic liquids will be an important issue. Density measurements of ammonium protic ionic liquids in the ranges of temperature and pressure T = (273.15 to 318.15) K and p = (0.1 to 35) MPa will be made. The accuracy of data will be nearly 0.5 kg.m-3. The data is to be correlated using the selected equations of state of Goharshadi-Morsali-Abbaspour and Sanchez- Lacombe. From these equations thermomechanical coefficients as the isothermal compressibility, thermal expansivity, thermal pressure, and internal pressure will be calculated.

(v) A new facility to measure the speed of sound in liquids will be used to measure this property for ionic liquids and ionic liquid mixtures with molecular solvents. This work is done in collaboration with the Departamento de Engenharia Electrotécnica of FCTUC. We expect high accuracy data from the measurements (uncertainty of the order 0.5 m.s-1).

Group Productivity

Publications in peer review Journals

D. Cordier, O. Mousis, J. I. Lunine, S. Lebonnois, P. Rannou, P. Lavvas, L.Q. Lobo, A.G.M. Ferreira, “Titan's lakes chemical composition: sources of uncertainties and variability”, Planetary and Space Science, arXiv:1104.2131v2 [astro-ph.EP]. Available online on 1 Jun 2011

H.F. Costa, A.P.V. Egas, A.G.M. Ferreira, L.Q. Lobo, “Rheology of Eucalyptus Globulus Kraft Black Liquor”, Appl. Rheol. 21, 42533:1-8, 2011.

A.G.M. Ferreira, L.Q. Lobo, "The low-pressure phase diagram of sulfur", J. Chem. Thermodyn. 43, 95-104, 2011.

A.F. Ferreira, P.N. Simões, A.G.M. Ferreira, “Quaternary phosphonium-based ionic liquids: Thermal stability and heat capacity of the liquid phase”, J. Chem. Thermodynamics 45, 16–27. Available online on 31 Aug 2011.

C.E. Ferreira, N.M.C. Talavera-Prieto, I.M.A. Fonseca, A.T. Portugal, A.G.M. Ferreira, “Measurements of pVT, viscosity and surface tension of trihexyltetradecylphosphonium tris(pentafluoroethyl)trifluorophosphate ionic liquid and modelling with equations of state”, J. Chem. Thermodynamics, doi:10.1016/j.jct2011.10.012. Available online on 22 Oct 2011

F.A.M.M. Gonçalves, C.S.M.F. Costa, C.E. Ferreira, J.S. Bernardo, I. Johnson, I.M.A. Fonseca, A.G.M. Ferreira, "Pressure-volume-temperature (PVT) measurements of phosphonium-based ionic liquids and analysis with simple equations of state", J.Chem. Thermodyn. 43, 914-929, 2011.

F.A.M. M. Gonçalves, C.S.M F. Costa, J.S. Bernardo, I. Johnson, I.M.A. Fonseca, A.G.M. Ferreira, "Dichloromethane: Revision and extension of p,ρ,T relationships for the liquid", J. Chem. Thermodyn. 43, 105-116, 2011.

B.C. Lamas, M.A.L. Fonseca, F.A.M.M. Gonçalves, A.G.M. Ferreira, I.M.A. Fonseca, S. Kanagaraj, N. Martins, M.S.A. Oliveira, "EG/CNTs Nanofluids Group Productivity

Engineering and Thermo-Rheological Characterization", J. Nano Res. 13, 69-74, 2011.

J.M.M.V. Sousa, J.P.B. Almeida, A.G.M. Ferreira, H.C. Fachada, I.M.A. Fonseca, “Solubility of HFCs in lower alcohols”, Fluid Phase Equilibria 303, 115–119, 2011.

Other international publications

D. Cordier, O. Mousis, J.I. Lunine, S. Lebonnois, P. Rannou, P. Lavvas, L.Q. Lobo, A.G.M. Ferreira, “The hydrocarbon lakes of Titan: uncertainties on their chemical composition”, ,EPSC-DPS2011-595-1, Joint Meeting 2011, La Cité Internationale des Congrès Nantes Métropole02 – 07 October 2011, Nantes, France.

J.A.P. Coutinho, C.E. Ferreira, P.J. Carvalho, S. Mattedi, M. Iglesias, I.M.A. Fonseca, A.G.M. Ferreira, “Measurements and correlation of high pressure densities of protic ionic liquids”, 19th ECTP, August 28-Sptember 1, 2011, Thessaloniki, Greece.

F. Ferreira, P.N. Simões, A.G.M. Ferreira, “Quaternary phosphonium-based ionic liquids: thermal stability and heat capacity of the liquid phase”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

A.G.M. Ferreira, N. Deenadayalu, S. Sen “Extension of the Tait Equation to Mixtures”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

A.F. Ferreira, P.N. Simões, A.G.M. Ferreira. “Quaternary phosphonium-based ionic liquids: thermal stability and heat capacity of the liquid phase”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

A.C. Fonseca, R.A.S. Moreira, T.Zhil’tsova, M.S.A. Oliveira, J.A.O. Simões, F.A.M.M. Gonçalves, A.G.M. Ferreira, “New Shape Memory Polyurethanes Reinforced with Carbon Nanotubes,”, MATERIALS, 2011.

S. Marceneiro, A.M.A. Dias, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, M.E.M. Braga, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, C.M.M. Duarte, H.C. de Sousa, “Preparation and Characterization of Processable and Biocompatible Poly(vinyl chloride) Films Plasticized with Ionic Liquids”, 1º Encontro Nacional de Bioengenharia, IST, Lisboa, Portugal, March 1-4, 2011. (Oral)

S. Marceneiro, A.M.A. Dias, M.E.M. Braga, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, A. Matias, C.M.M. Duarte, L.C. Tomé, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, H.C. de Sousa, “Characterization of Biomedical Grade Poly(vinyl chloride) Films Plasticized With Ionic Liquids”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011. (Oral)

S. Marceneiro, A.M.A. Dias, M.E.M. Braga, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, A. Matias, C.M.M. Duarte, L.C. Tomé, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, H.C. de Sousa, “Characterization of Biomedical Grade Poly(vinyl chloride) Films Plasticized With Ionic Liquids”, ILSEPT 2011, 1st International Conference on Ionic Liquids in Separation and Purification Technology, Sitges, Spain, September 4-7, 2011. (Poster)

J.M.M.V. Sousa, A.G.M. Ferreira, H.C. Fachada, I.M.A. Fonseca, “Solubility of HFCs in aromatic solvents”, EQUIFASE 2011, Athenas, Greece.

J.M.M.V. Sousa, A.G.M. Ferreira, H.C. Fachada, I.M.A. Fonseca, “Solubility of CH3F ( X=F, Cl, Br ) in lower alcohols”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

Other national publications

1. A.G. Ferreira, A. Egas, A. Domingues, C. Fernandes, L.Q. Lobo, “Vapor Pressure and Boiling Point Elevation of Eucalyptus Kraft Black Liquors”, Silva Lusitana, 19, 13-22, 2011.

Ph.D. thesis completed

Esther Rilo, (Orientador: Professor Doutor Abel Ferreira), “Surface tension of mixtures of ionic liquids with water and ethanol at various temperatures and density measurements of these mixtures as a function of temperature and pressure”, University of A Coruña 2011.

Internationalization

Collaboration with Ramesh L. Gardas (South Gujarat University, India) Collaboration with Daniel Cordier ( Institut de Physique de Rennes, CNRS) Collaboration with Oscar Cabezas (Departamento de Física, Facultade deCiencias,Universidade da Coruña, A Zapateira ,A Coruña, Spain ).

Strategic Project Adjustments

There are no significant deviations in regard to the strategic Project approved in 2011. The only aspect worth of mention is the later hiring of the new research technician collaborator due to the later arrival of the transfer from FCT. We will refer here that 6 new projects have already been approved to start in 2012, 2 being European projects (Aersus, FP7-SPACE and AAM, European Space Agency) and several of them being with external partners including one financed by QREN. Four new industrial contracts are already foreseen for 2012 (CUF SA, Dow, Pfizer and AQUA+TECH). Additionally, the dissemination activities will be intensified in 2012 with the set up of a programme of monthly scientific seminars and the organization of a research workshop at the end of the year. Moreover, it is expected an increase of services supply to outside customers, as well as the preparation of two short courses on the topic of laboratory analytical techniques. FCT Relatório Científico 2011 Print: 27-03-2012 14:46:01 [Centro de Investigação em Engenharia dos Processos Químicos e dos Produtos da Floresta]

Group Description

(RG-Centro-102-1923) Title of Research Group: Particles, Polymers and Biomaterials Technology

Principal Investigator: Maria Margarida Lopes Figueiredo

Main Scientific Domain: Engenharia Química e Biotecnologia

Group Host Institution: Faculdade de Ciências e Tecnologia - Universidade de Coimbra

Funding, source, dates

Funding, source, dates

Plurianual funding 59 129.00 €

FCT PTDC/EQU-EQU/113547: 66000€. PTDC/QUI/71398: 77000€. PTDC/AGR-AAM/099645: 20000€. PTDC/CTM-POL/112289: 38000 €. PTDC/EQU-EQU/112388: 99900 €. PTDC/EQU-EQU/66669: 136402 €. PTDC/EQU-EQU/66670: 123195 €. PTDC/EQU-EPR/098662: 180000€. PTDC/EQU-EPR/114354: 126494€. PTDC/SAU-FAR/121109: 20000 €.

QREN/ADI Biodegrad Glove: 63317€. Corktobe:108631 €. RHED: 178055 €. naturalBIOPUR: 122070€. PADIS: 76834 € Valor5: 132000€. BIIPP: 160000€.

Industrial consulting BIM KEMI Sweden: 72000€. Bluepharma SA: 88344€. TMG Automotive: 33000€.

FP7 – European Project HEALTH- 2009-2.4.4-2: 667000€.

Other projects (with individual fundings < 20000€) = 7 (Σ funding = 48360 €)

Total funding = 2636602 € Average funding per project and per year = 31388 €

Objectives & Achievements

Objectives

According to the previous annual reports, this group continues to develop research activities in the following areas: Pulp and Paper The group continues to investigate topics related with the physico-chemical analysis, with the characterization and modification of pulps, fibers, and fines as well as papers, paper fillers and pigments. Surface sizing and coating (including the development of new formulations to improve inkjet printing) have also been under study. Pulp bleaching strategies, in order to optimize process conditions to improve selectivity and reduce pollution is another subject of research. Biorefinary, namely the extraction of hemicelluloses and their conversion into value added products (e.g. bioethanol) as well as the valorization of pulp sludge are also topics of research. The rheological characterization of fiber suspensions is also a on going project.

Multiphase Processes/Particle Technology Studies of particle aggregation induced by polyelectrolytes using LDS and relating the aggregates structure with the polyelectrolytes characteristics including modeling based on population balance models have been carried out. Modeling of multiphase flows using CFD applied to the flow of settling and fiber suspensions using approaches directed to the modeling of turbulence damping resulting from the presence of the particles is another topic under development. Electrical Impedance Tomography Systems to acquire information on the solids distribution in Objectives & Achievements a pipe cross-section as well as on the velocity profiles, based on a specially built pilot rig, is another topic investigated by the group. Additionally, studies related with nanotechnology of inorganic particles and with the production of microparticles by emulsification have been undertaken in cooperation with other department/university teams. A recent topic of interest is nanotoxicology through a cooperation with University of Aveiro. Finally, micro- and nanoparticle characterization studies using different techniques continues to be a relevant theme. Green Sustainable Processes Main research activities and strategies involve the use of “green”, sustainable, biomimetic and environmental-friendly processes for the development of high-value products, materials and applications. These activities include the use of supercritical fluids, ionic liquids, biomimetic catalysts, aqueous- and ethanolic-based solvents as well as natural-based polymers and extracts obtained from renewable sources (e.g., vegetable raw materials and agro-industrial residues). Foreseen applications are mostly focused on pharmaceutical and biomedical but also include food and cosmetic, agricultural, water treatment, low VOC-emission materials, biofuels, among others.

Polymers The group has been involved in the preparation of tailored (co)polymers (ranging from commodity polymers to stimuli-responsive polymers) through controlled/living radical polymerization (CLRP). Advanced self-assembly structures are also under development, taking advantage of the possibility to control the block copolymers molecular structure at a nanometric level. Most of our work in self-assembly polymeric systems is focused in drug delivery systems or in advanced coatings for multiple applications. Different strategies to prepare biodegradable polyesters are under study in order to achieve the mechanical and thermal properties of the fossil based polymers. The physical/chemical characterization of polymers is also focus of particular interest.

Biomaterials Most of the group members develop research work in this field namely, studies of hemocompatibility; magnetic and luminescent nanoparticles for cell labeling and separation; oxygen consumption rates by cells labeling/ separation; metabolic effects Cr(VI) induced carcinogenesis; modification of polymeric nanofibers as supports for enzyme immobilization; novel therapeutic approaches for wound healing in diabetes; bone surface modification for drug delivery applications; scaffold biofabrication for bone regeneration; injectable in situ forming chitosan hydrogels, tailoring biomaterials for vertebral repair; preparation and characterization of new biodegradable and bio-erodible materials for medical applications; development of polymeric composites for ophtalmology; and surface modifications for biomedical applications .

Finally, the group continues to develop work related with on-line tools for Education in Chemical Engineering.

Main Achievements

As a result of the research activities of the group members, a relevant increase in the number of publications was achieved: 55 papers were published in international peer-reviewed journals (17 more than in 2010) and nearly 70 works (42 in 2010) were presented in international conferences as oral presentations and posters (most of them published in the respective proceedings). Additionally, 5 book chapters were published and 5 PhD theses were discussed (and approved) in 2011.

In 2011, 8 new projects (mostly funded by FCT) were initiated which in addition to the on going FCT projects, QRENs (involving industrial companies) and direct contracts with national and foreign industry led to about 2.5 million € funding. In addition 3 other projects were approved which have started in 2012. One of the most significant changes, relatively to 2010, was the beginning of the research activities of the graduate students admitted last year to the Chemical Engineering Doctoral Program (in a total of 9). In fact, in the first year of this program, the students have to attend various courses in different subjects and only in the second year they are exclusively dedicated to the thesis topic. This leads to a relevant number of PhD theses currently in progress (28), supervised/co-supervised by the members of the group, which encompass the following topics:

Biofabrication of hydrogel scaffolds by stereolitography Development of biocompatible polyesters based formulations for microstereo-thermal-litrography Synthesis of functionalized nanoparticles based on poly(β-amino esters) segments by ‘self-assembly’ for drug delivery systems Development of controlled releasing systems of insulin for diabetes treatment Metal Catalyzed Living Radical Polymerization methods: mechanistic studies and application on the design of polymer drugs Design and synthesis of functional nanostructure carriers using LRP for biomedical applications Modeling, optimization and control of a metal catalyzed living radical polymerization reactor High performance hybrid coatings Optimization of concrete properties using polymeric materials Development of novel pharmaceutic forms for oral administration of bioactive agents Development of alfa-aminoacid/alfa-hydroxiacid copolymers for biomedical applications Tailoring biomaterials for vertebral body repair Preparação e caracterização de novos materiais biodegradáveis de base poli(ácido láctico) Desenvolvimento de formulações contendo nanopartículas Modificação química da superfície de enxertos ósseos alógenos para o transporte de fármacos Preparação de sistemas bioerodíveis para libertação de fármacos em oftalmologia Preparação de hidrogéis para administração por via injectável Hidrodinâmica e Transferência de Massa em Colunas de Borbulhamento Biofabricação de scaffolds para regeneração de tecido ósseo Development of polymeric particles to enhance high performance textiles Development of novel therapeutic approaches for wound healing in diabetes Green and biomimetic strategies for the development of silica-based composite materials for biomedical applications Composite materials using greener methodologies and biocompatible materials A mechanistic approach to the study of flocculation processes: the case study of papermaking Objectives & Achievements

Aplicação de ferramentas de CFD à modelização do escoamento de suspensões de fibras Estudo do escoamento de suspensões sólido/líquido-modelização e avaliação experimental Development of Bi-soft Segment Polyurethane Based Membranes for Extracorporeal Membrane Blood Oxygenators Valorização de Bagaços de Sementes de Oleaginosas

Additionally 4 new Phd students were admitted in 2011 which are also going to be supervised by the team members.

During 2011, the group members reinforced their relationships with national and international partners, not only in individual terms but also through international networks (CYTED, RIADICYP, RIARREC, BIOTECHUNTE, ERCOFTAC) as detailed in subsequent sections. Worth mentioning are also the many and strong collaborations with other research institutions (either national and international) in the fields of Health Sciences, Chemistry and Biochemistry, Pharmacy, Biomedical Engineering, Materials Science and Multiphase Processes not only for sharing students and skills but also to prepare joint projects.

Group Productivity

Publications in peer review Journals

P. Ferreira, J.F.J. Coelho, J.F. Almeida, M.H. Gil, Biomedical Eng/Book 4, InTech Publisher, 2011

J.A.F. Gamelas, J.M.R.C.A. Santos, P.J. Ferreira, Fine Structure of Papermaking Fibres, COST Action E54, 39-49, 2011.

M.H. Gil, J.F.J. Coelho, P. Ferreira, P. Alves, Nanocomposite particles in biotechnology: synthesis, properties and applications. Pan Stanford Publishing Pte Ltd., 2011

M.V. Natu, H.C. Sousa, M.H. Gil, Studies in Mechanobiology, Tissue Eng and Biomaterials, 8, 57-85, Springer-Verlag, 2011.

M.G. Rasteiro, Chap 11, in Teaching Strategies, Editors: Jamie P. Henderson and Adam D. Lawrence, 2011.

J.F. Almeida, P. Ferreira, A. Lopes, M.H. Gil, Int J Biological Molecules, 49, 948-954, 2011

P. Alves, S. Pinto, Jean-Pierre Kaiser, A. Bruinink, H.C. Sousa, M.H. Gil, Colloids Surf, B, 82, 371-377, 2011.

P. Alves, S. Pinto, H.C. Sousa, M.H. Gil, J Applied Polymer Sc., 122, 2302-2308, 2011

M.C. Area, F.E. Felissia, M.G.V.S. Carvalho, P.J. Ferreira, O. Barboza, D. Bengoechea, BioResources, 6(2): 2077-2090, 2011

M.E.M. Braga, V.P. Costa, M.J.T. Pereira, P.T. Fiadeiro, A.P.A.R. Gomes, C.M.M. Duarte, H.C. Sousa, Int J Pharm., 420, 231-243, 2011.

E. Campos, R. Cordeiro, A.C. Santos, C. Matos, M.H. Gil, Colloids and Surfaces B: Biointerfaces, 88, 477-482, 2011

T. Chimamkpam, M.G. Rasteiro, F.P. Garcia, E. Antunes, P.J. Ferreira, D. Hunkeler, C. Wandrey, Chem Eng Research and Design, 89, 1037-1044, 2011

J.F.J. Coelho, A.C. Fonseca, J.R. Góis, P.M.O.F. Gonçalves, A.V. Popov, Chem Eng J 169, 399-413, 2011.

J.F.J. Coelho, A.C. Gonçalves, P.M.F.O. Gonçalves, P.M.F.O Gonçalves, A.V. Popv, M.H. Gil, Polymer, 52, 2998-3010, 2011

P. Coimbra, P. Alves, T.A.M. Valente, R. Santos, I. Correia, P. Ferreira, Int J Biological Macromolecules, 49(4):573-579, 2011

P. Coimbra, P. Ferreira, H.C. Sousa, P. Batista, M.A. Rodrigues, I.J. Correia, M.H. Gil, Int. J. Biological Macromolecules, 48 , 112-118, 2011

A.M.A. Dias, M.E.M. Braga, I.J. Seabra, P.C. Ferreira, M.H. Gil, H.C. Sousa, Int J Pharm, 408, 9-19, 2011

A.M.A. Dias, P. Santos, I.J. Seabra, R.N.C. Júnior, M.E.M. Braga, H.C. Sousa, J Supercrit Fluids, 61, 62-70, (DOI: 10.1016/j.supflu.2011.09.020)

A.M.A. Dias, S. Marceneiro, M.E. Braga, J.F. Coelho, A.G. Ferreira, P.N. Simões, H.I. Veiga, L.C. Tomé, I.M. Marrucho, J.M. Esperança, A.A. Matias, C.M. Duarte, L.P. Rebelo, H.C. Sousa, Acta Biomat, doi = {10.1016/j.actbio.2011.10.034}

G.V. Duarte, B.V. Ramarao, T.E. Amidon, P.T. Ferreira, Industrial & Eng Chem Research, 50, 9949-9959, 2011

L. Durães, A. Moutinho, I.J. Seabra, B.F.O. Costa, H.C. Sousa, A.T. Portugal, Materials Chem and Physics, 130, 548-560, 2011.

P.M. Faia, R. Silva, M.G. Rasteiro, F.A.P. Garcia, A.R. Ferreira, M.J. Santos, J.B. Santos, A.P. Coimbra, Particulate Sc & Technology, DOI 10.1080/02726351.2011.575444 (2011)

M.M. Figueiredo, S. Cunha, G. Martins, J. Freitas, F. Judas, H. Figueiredo, Chem Eng Res Des 89 (1), 116-124, 2011.

A.C. Fonseca, S. Jarmelo, M.R. Silva , A.M.M. Beja , R. Fausto , M.H. Gil , P.N. Simoes, J Chem Physics, 134,124505, 2011

A.C. Fonseca, S. Jarmelo, J. Canotilho, M. Eusébio, R. Fausto, M.H. Gil, P.N. Simões, Thermochim Acta, 527, 83-90

E. Forján, I. Garbayo, M. Henriques, J.S. Rocha, J.M. Vega, C. Vílchez, Marine Biotechnology, 13:366-375, 2011

J.A.F. Gamelas, A.F. Lourenço, P.J. Ferreira, J Sol-Gel Sci Technol, 59, 25–31, 2011

M.J. Gonçalves, A.C.C. Santos, P. Coelho P.A.N. Costa, C.F.D. Rodrigues, A.J. Guiomar, M.S. Santos, M.C. Alpoim, A.M. Urbano, Toxicol Environ Chem, 93, 1202−1211. 2011

J.F. Granjo, M.G. Rasteiro, L.M. Gando-Ferreira, F.P. Bernardo, M.G. Carvalho, A.G. Ferreira, Computer Applications in Eng Education, DOI 10.1002/cae.20383

M.H.F. Henriques, C.J.D. Pereira, M.H. Gil, J Chem Eng 5, 316-324, 2011 Group Productivity

S. Jarmelo, D.A.S. Marques, P.N. Simões, R.A. Carvalho, C.M.S. G.Batista, C Araujo-Andrade, M.H. Gil, R. Fausto, J Phys Chem B, 116, 9-21

S. Kim, C. Silva, D.V. Evtuguin, J.A.F. Gamelas, A. Cavaco-Paulo, Appl Microbiol Biotechnol, 89, 981-987, 2011

P.E.G. Loureiro, A.J.S. Fernandes, F.P. Furtado, M.G.V.S. Carvalho, D.V. Evtuguin, J Raman Spectrosc, 42(5):1039-1045, 2011

P.E.G. Loureiro, A.S.M. Santos, D.V. Evtuguin, M.G.V.S. Carvalho, Appita J 64(1):83-88, 2011

P.E.G. Loureiro, D.V. Evtuguin, M.G.V.S. Carvalho, J Chem Technol Biot, 86(3):381-390, 2011

J. Maia, R.A. Carvalho, J.F.J. Coelho, P.N. Simões, M.H. Gil, Polymer, 52,2,258-265, 2011

S. Marceneiro, P. Coimbra, M.E.M. Braga, A.M.A. Dias, H.C. Sousa, Fluid Phase Equilib, 300, 1-8, 2011

S. Marceneiro, M.E.M. Braga, A.M.A. Dias, H.C. Sousa, J Chem Eng Data, 56, 4173-4182, 2011

J.S. Martín, J.B. Heredia, I.J. Seabra, M.E.M. Braga, H.C. Sousa, J Wood Chem Tech, 32(1), 28-50., DOI: 10.1080/02773813.2011.599467)

A.H.T. Mendes, S.W. Park, P.J.T. Ferreira, F.S. Almeida, Nordic Pulp & Paper Research J , 26 (3), 312-318, 2011

P.V. Mendonça, A.C. Serra, J.F.J. Coelho, A.V. Popov, T. Guliashvili, European Polymer J, 47, 1460-1466, 2011

M.J. Moura, H. Faneca, M.P. Lima, M.H Gil, M.M. Figueiredo, Biomacromolecules 12, 3275–3284, 2011

I.M.T. Moutinho, P.J.T. Ferreira, M.M. Figueiredo, Bioresources, 6(4), 4259-4270, 2011

C.R.D. Nabais, B.M. Heron, H.C. Sousa, M.H. Gil, A.J.F.N. Sobral, J Biomater Sci, Polym. Ed., 22, 139-152, 2011

M.V. Natu, H.C. Sousa, M.H. Gil, Tissue Eng and Biomaterials, 8, 57–85, Springer, ISBN 978-3-642-18064-4, DOI:10.1007/8415_2010_56, 2011

M.V. Natu, M.N. Gaspar, C.A. Fontes Ribeiro, I.J. Correia, D. Silva, H.C. Sousa, M.H. Gil, Biomed Mater, 6, 025003 (9pp), 2011

M.V. Natu, M.N. Gaspar, C.A.F. Ribeiro, A.M. Cabrita, H.C. Sousa, M.H. Gil, Int J Pharm, 415, 73-82, 2011

R. Pereira, T.A.P. Rocha-Santos, F.E. Antunes, M.G. Rasteiro, R. Ribeiro, F. Gonçalves, A.M.V.M. Soares, I. Lopes, J Hazardous Materials 194, 345–354, 2011

S. Pinto, P. Alves, A.C. Santos, R. Matos, M.H. Gil, J Biomedical Materials Research part A, 4, 535-543, 2011

M.G. Rasteiro, I. Pinheiro, F.A.P. Garcia, P.J. Ferreira, D. Hunkeler, Polymers, 3, 915-927, 2011.

M.G. Rasteiro, R. Silva, F.A.P. Garcia, P. Faia, KONA Powder and Particle J No.29, 2011

M.G. Rasteiro, Water&Technology, vol 2 (1), 2011

I.M. Rodrigues, J.F.J. Coelho, M.G.V.S.Carvalho, J Food Eng, 109, 337-346, DOI: 10.1016/j.jfoodeng.2011.10.027

I.J. Seabra, A.M.A. Dias, M.E.M. Braga, H.C. Sousa, J Supercrit Fluids, 62, 135-148, DOI: 10.1016/j.supflu.2011.10.016

A.T. Serra, A.A. Matias, A.P. Almeida, M.R. Bronze, P.M. Alves, H.C. Sousa, C.M.M. Duarte, J Supercrit Fluids, 55, 1007-1013, 2011

J.P.F. Simão, M.V.S. Carvalho, C.M.S.G. Baptista, Chem Eng J, 170, 264-269, 2011

H.C. Sousa, M.S. Costa, P. Coimbra, A.R.S. Sousa, M.M. Cardoso, C.M.M. Duarte, J Supercrit Fluids, (DOI: 10.1016/j.supflu.2011.12.004)

C.A.F. Ventura, F.A.P. Garcia, P.J. Ferreira, M.G. Rasteiro, Industrial & Eng Chem Research, 50, 9735–9742, 2011

F. Yañez, L. Martikainen, M.E.M. Braga, C. Alvarez-Lorenzo, A. Concheiro, C.M.M. Duarte, M.H. Gil, H.C. Sousa, Acta Biomater, 7, 1019-1030, 2011

Other international publications

A.M.R.C. Alexandre, A.M.A. Dias, I.J. Seabra, A.A.T.G. Portugal, H. C. de Sousa, M. E. M. Braga, 13th EMSF, The Netherlands, October 9-13, 2011.

P. Alves, J.F. Coelho, M.H.Gil, P.N. Simóes, EPF 2011, Granada, Spain, 2011

P. Alves, S. Pinto, J.P. Kaiser, A. Bruinink, , H.C. Sousa, M.H. Gil, Biofuture 2011, November 16-18, 2011, Ghent, Belgium

M.E.M. Braga, S.R. Marques, C. Alvarez-Lorenzo, A. Concheiro, C.M.M. Duarte, H.C. Sousa, 13th EMSF, Netherlands, October 9-13, 2011.

M.E.M. Braga, R.B. Chim, M.C. Alves, C.R. Ziegler, J.J. Watkins, H.C. de Sousa, 13th EMSF, Netherlands, October 9-13, 2011

H.J.M. Carreira, P.E.G. Loureiro, M.G.V.S. Carvalho, D.V. Evtuguin, IPBC 2011, October 05-07, 2011

M.G.V. S. Carvalho, C.V.T. Mendes, B.I.G. Soares, G.D.A. Sousa, J.M.S. Rocha, 5th ICEP, Porto Seguro, Brasil, Maio 9-12, 2011

M.G. Carvalho, C. Mendes, B. Soares, G. Sousa, J. Rocha, 5th ICEP, Porto Seguro, Brasil, Maio 9-12, 2011

A.J.S. Chambel, J.F.P. Rocha, C.I.C. Pinheiro, N.M.C. Oliveira, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

C. González-Chomón, M.E.M. Braga, H.C. Sousa, A. Concheiro, C. Alvarez-Lorenzo, European Polymer Congress, EPF 2011, XII GEP Congress, Granada, Spain, June 26- July 1, 2011

C. González-Chomón, M.E.M. Braga, A. Concheiro, C. Alvarez-Lorenzo, H.C. Sousa, 13th EMSF, Netherlands, October 9-13, 2011

C. González-Chomón, M.E.M. Braga, H.C. Sousa, A. Concheiro, C. Alvarez-Lorenzo, 3rd Congress of the Portuguese Society of Pharmaceutical Group Productivity

Sciences/9th Spanish-Portuguese Conference on Controlled Drug Delivery, Porto, Portugal, October 12-15, 2011

J.F.J. Coelho, P.C. Ferreira, P. Alves, R. Cordeiro, A.C. Fonseca, J.R. Gois, M.H. Gil, EPMA-World Congress 2011, Bonn, Germany, 2011

F.A.V. Coimbra, P.E.G. Loureiro, E.L.T. Conceição, D.V. Evtuguin, M.G.V.S. Carvalho, ENBIS, September 4-8, 2011, Coimbra, Portugal

P. Coimbra, P. Alves, T.A.M. Valente, R. Santos, I.J. Correia, P.C. Ferreira, Biofuture 2011, November 16-18, 2011, Ghent, Belgium

T.G. Costa, J.A. Gamelas, I.M. Moutinho, A.F. Lourenço, M.M. Figueiredo, P.J. Ferreira, Progress in Paper Physics Seminar, Graz – Austria, 59-65, 2011

R. Costa, J. Gomes, M.G. Rasteiro, J. Pereira, I. Rosa, F. Gonçalves, G. Moggridge, D. Aldridge, D. Hunkeler, Second World Conference on Biological Invasions and Ecosystem Functioning , Argentina, Nov 2011

A.M.A. Dias, P. Santos, I.J. Seabra, R N.C. Júnior, M.E.M. Braga, H.C. Sousa, 13th EMSF, Netherlands, October 9-13, 2011

A.F. Ferreira, P. Alves, J.F. Coelho, M.H. Gil, P.N. Simões, 5th International Conference on Advanced Computational Engineering and Experimenting, ACE-X 2011, Algarve, Portugal, 3-6 JULY, 2011

A.F. Ferreira, A.C. Fonseca, M.H. Gil, P.N. Simões, CMNE 2011, 14 a 17 de Junho, Universidade de Coimbra, Coimbra, Portugal.

A.C. Fonseca, P.N. Simões, M.H. Gil, European Polymer Congress - EPF2011, June 26th–July 1st 2011, Granada, Spain.

T.P.S. Galindo, R. Pereira, T.A.P. Rocha-Santos, M.G. Rasteiro, A.M.V.M.Soares, F. Gonçalves, I. Lopes, SETAC Europe 21st Annual Meeting: 15-19 May 2011, Milan, May 2011

P.E.G. Loureiro, S. Duarte, D.V. Evtuguin, M.G.V.S. Carvalho, IPBC2011, October 05-07, 2011, Portland, Oregon, USA

P.E.G. Loureiro, D.V. Evtuguin, M.V.S. Carvalho, 5th ICEP, Porto Seguro, Brasil, Maio 9-12, 2011

PE.G. Loureiro, M.G.V.S. Carvalho, D.V. Evtuguin, 16th ISWFPC, Tianjin, China, June 08-10, 2011,

A.F. Lourenço, J.A.F. Gamelas, P.J. Ferreira, PaperCon 2011, Kentucky – USA, 2011

A.F. Lourenço, J.A.F. Gamelas, P.J. Ferreira, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011.

S. Marceneiro, P. Coimbra, M.E.M. Braga, A.M.A. Dias, H.C. de Sousa, 13th EMSF, Netherlands, October 9-13, 2011

S. Marceneiro, A.M.A. Dias, M.E.M. Braga, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, A. Matias, C.M.M. Duarte, L.C. Tomé, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, H.C. de Sousa, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

S. Marceneiro, A.M.A. Dias, M.E.M. Braga, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, A. Matias, C.M.M. Duarte, L.C. Tomé, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, H.C. de Sousa, ILSEPT 2011, Sitges, Spain, September 4-7, 2011

D.S. Marques, M.H. Gil, C.M.S.G. Baptista, BIOPOL2011, Strasbourg, France, 29-31 August 2011

L. Moura, A.M.A. Dias, E. Leal, H. C. de Sousa, E. Carvalho, 6th International Meeting of the Portuguese Society for Stem Cells and Cell Therapy, Biocant, Cantanhede, Portugal, April 28-29, 2011

L. Moura, A.M.A. Dias, E. Leal, H. C. de Sousa, E. Carvalho, EASD Lisbon 2011, 47th Annual Meeting of the European Association for the Study of Diabetes, Lisbon, Portugal, September 12-16, 2011

W.G. Morales, J. Fernández, E. Chamorro, M.E.M. Braga, A. Sobral, H.C. Sousa, E.R. Herrero, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

W.G. Morales, J.D. Fernández, E. Chamorro, M.E.M. Braga, A.J.F.N. Sobral, H.C. Sousa, E. Herrero, HYFUSEN 2011, 4º Congreso Nacional - 3° Congreso Iberoamericano – Hidrógeno y fuentes sustentables de energía, Mar Del Plate, Argentina, June 6-9, 2011

W.G. Morales, J. Fernández, E. Chamorro, M.E.M. Braga, A. Sobral, H.C. Sousa, E. Herrero, XVII CAC-VI Mercocat, XVII Congreso Argentino de Catálisis - VI Congreso de Catálisis del Mercosur, Salta, Argentina, October 17-21, 2011

I. Pinheiro, P.J. Ferreira, F.A.P. Garcia, C. Wandrey, L. Amaral, D. Hunkeler, M.G. Rasteiro, 5th International Granulation Workshop, Lausanne – Switzerland, 2011

I. Pinheiro, C. Wandrey, P.J. Ferreira, F.A. Garcia, D. Hunkeler, M.G. Rasteiro, European Congress on Chemical Eng., Berlin – Germany, 2011

M.G. Rasteiro, 1st Experiment@, Lisboa, Nov. 2011

M.G. Rasteiro, F. Garcia, P.J. Ferreira, Euromech colloqium 513 - Dynamics of non-spherical particles in fluid turbulence, Udine, Italy, April 2011

M.G. Rasteiro, J.C. Teixeira, 6º Congresso Luso-Moçambicano de Engenharia, Moçambique, Setembro 2011

S.D. Santos, S. Ressurreição, R.F. Marques, J.M.S. Rocha, A.M. Silva, M.E. Pintado, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

I.J. Seabra, M.E.M. Braga, H.C. Sousa, 13th EMSF, Netherlands, October 9-13, 2011

R. Silva, H. Costa, P.M. Faia, M.G. Rasteiro, F.A.P. Garcia, A.R. Ferreira, M.J. Santos, J.B. Santos, A.P. Coimbra, Congress on Numerical Methods in Engineering 2011, Coimbra, June 14-17, 2011

A.C. Souza, A.M.A. Dias, H.C. Sousa, C.C. Tadini, NAFI 2011, International Food Congress - Novel Approaches in Food Industry, Izmir, Turkey, May 26-29, 2011 and 15 more Communications in ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011 Group Productivity

Other national publications

C.V.T. Mendes, J.M.S. Rocha, G.D.A. Sousa, M.G.V.S. Carvalho, “Extraction of hemicelluloses prior to kraft cooking: a step for an integrated biorefinery in the pulp Mill”, O papel, 72(9) 79-83, 2011

Ph.D. thesis completed

Inês José Abrantes de Oliveira Seabra Nunes Vicente, (Orientador: Professor Doutor Hermínio Sousa), “Extraction of valuable compounds from agroresidues of elder (Sambucus nigra), pine (Pinus pinaster) and tara (Caesalpinia spinosa)”, Universidade de Coimbra, 2010.

João Reina Maia e Silva, (Orientador: Professora Doutora Maria Helena Gil), “ Drug Delivery Systems for Tissue Engineering Applications”, Universidade de Coimbra, 2010.

José Filipe Lapa de Almeida, (Orientador: Professora Doutora Maria Helena Gil), “ Preparação de hidrogéis para aplicações biomédicas”, Universidade de Coimbra, 2010.

Madalina Victoria Natu Tavares (Orientador: Professores Doutores Maria Helena Gil e Hermínio Sousa) “Drug loading strategies and processing of polymer blends for intraocular controlled drug release application”, Universidade de Coimbra, 2010.

Pedro Emanuel Garcia Loureiro, (Orientador: Professora Doutora Maria Graça Carvalho), “Studies on the final bleaching of Eucalyptus globulus kraft pulps with hydrogen peroxide”, Universidade de Coimbra, 2010.

Organization of conferences

Organizing Committee of Symposium “Rheology of Nano- and Natural Composites, included in the XVIth International Congress on Rheology, to be held in Lisbon (2012)

Co-organization of the SPEE Special Session, “Talking About Teaching”, included in the “IGIP International Conference on Engineering Pedagogy”, Vilach, Austria September 2012.

Organizing Committee of the Symposium “Repensar o Ensino da Engenharia e Educação à distância “, included in the CLME 2011 (6th Congresso Luso Moçambicano de Engenharia), Maputo, Mozambique

Scientific Committee 5th ICEP (International Colloquium on Eucalyptus Pulp) Porto Seguro, Brasil, Maio 9-12, 2011

Industry contract research

Soporcel/Raiz - Integrated Biorefinery in the Pulp and Paper Industry: QREN: 2010-2012: 160000€. BIM KEMI Sweden: 2009-2011: 72000€. Cork Supply - Valor5. Valorização técnica e tecnológica de rolhas de cortiça pela incorporação de polímeros de origem natural: QREN/ADI: 2010-2012: 132000€. Consulting services for Bluepharma SA – Confidential Project: 2011-2012: 88344€. Marigold - Biodegrad Glove: QREN: 2009-2012: 63317€. Corticeira Amorim - Corktobe: QREN: 2010–2012: 108631 €. CIN - RHED: QREN: 2010-2012: 178055 €. Flex 2000 - naturalBIOPUR: QREN: 2012-2015: 122070€. Soporcel/Raiz - PADIS/5348: QREN: 2009-2011:76834€. TMG Automotive: 33000€. bioREFINA-TER, BLC3 Association: 2011:10700 euros

In addition to these formal contracts, collaborations were established with the following companies: Portucel/Soporcel; CIRES; Voith Paper (Germany); AQUA+TECH (Switzerland); Bluepharma; Gopaca; Collorobia; Hovione; Bresfor; CIN; Edol-Oftalder; Enersis; Mapril; Marigold; Micropolis; Resiquimica; Celbi/StoraEnso; BIM KEMI; RAIZ; Resibras; Curtumes J. B. Salgueiro.

Internationalization

Networks RIMADEL – Rede Iberoamericana de Nuevos Materiales para el Diseño de Sistemas Avanzados de Liberación de Fármaco RIADICYP - RedIberoamericana de Docencia y Investigacionen Celulosa y Papel RIARREC – RedIberoamericana para la revalorizacióndel reciclado celulósico BIOTECHUNTE – Teaching and research on biotechnology ERCOFTAC – European research community on flow , turbulence and combustion.

COST actions E54 - characterization of the fine structure and properties of paper making fibers using new technologies COST Action FP1005 – Fiber suspension flow modeling – a key for innovation and competitiveness in the pulp & paper industry, coordination of the Working Group “Rheology Modelling”

Cooperation with research institutions of the following countries were also established (or reinforced): ARGENTINA: Univ.; Misiones Univ. Tecnológica Nacional, Univ. Nacional del Sur (Bahia Blanca); CONICET; Univ. Nacional de Córdoba Group Productivity

COLÔMBIA: Universidad Nacional de Colombia BELGIUM: Gent Univ. BRAZIL: Univ. São Paulo; Univ. Federal Pará; UNICAMP SPAIN: Complutense Univ. (Madrid); Girona Univ.;Autonoma Univ. (Barcelona); INIA; Univ. Santiago Compostela, Univ. Extremadura FINLAND: Abo Akademi Univ. and KCL FRANCE: Univ. Grenoble UK: Leeds Univ USA: State University of New York; Pennsylvania Univ.; Univ. Massachusetts POLAND: Czestochowa Univ . SLOVENIA: Ljubljana Univ. SWITZERLAND:EPFL (Lausanne)

Strategic Project Adjustments

There are no significant deviations in regard to the strategic Project approved in 2011. The only aspect worth of mention is the later hiring of the new research technician collaborator due to the later arrival of the transfer from FCT. We will refer here that 6 new projects have already been approved to start in 2012, 2 being European projects (Aersus, FP7-SPACE and AAM, European Space Agency) and several of them being with external partners including one financed by QREN. Four new industrial contracts are already foreseen for 2012 (CUF SA, Dow, Pfizer and AQUA+TECH). Additionally, the dissemination activities will be intensified in 2012 with the set up of a programme of monthly scientific seminars and the organization of a research workshop at the end of the year. Moreover, it is expected an increase of services supply to outside customers, as well as the preparation of two short courses on the topic of laboratory analytical techniques. FCT Relatório Científico 2011 Print: 27-03-2012 14:46:34 [Centro de Investigação em Engenharia dos Processos Químicos e dos Produtos da Floresta]

Group Description

(RG-Centro-102-1924) Title of Research Group: Process Systems Engineering

Principal Investigator: Marco Paulo Seabra dos Reis

Main Scientific Domain: Engenharia Química e Biotecnologia

Group Host Institution: Faculdade de Ciências e Tecnologia - Universidade de Coimbra

Funding, source, dates

Funding, source, dates

Plurianual funding 24 568.10 €

91 000€, Project PTDC/EQU-ESI/108374/2008, Participants: FCTUC (Coordination: Prof. Marco Seabra), 2010-2013 62 000€, Project PTDC/EQU-ESI/108597/2008, Participants: FCTUC (Coordination: Prof. Marco Seabra), 2010-2013 689 960 € (total; 475 448 € from EC- 7thFP, 75% funding), PILLS, participant FCTUC, (Coordinator Cristina Gaudêncio Baptista), January 2009- March 2012. 160 000 €, Project PTDC/AAC-AMB/113515/2009, in collaboration with the University of Aveiro, Participants: FCTUC (Coordination: Prof. Raquel Costa), 2011-2014 28 481 €, Project: APCFAME, QREN, candidatura nº. 3509/2008, Participants: FCTUC (Coordenador: Prof. Lino Santos), 2008-2011 74 532 €, Project: PTDC/EQU-ESI/73458/2006, Participants: FCTUC (Coordenador: Prof. Nuno M. C. Oliveira), 2009-2012 52 139 €, Project: nG2P, Participants: FCTUC (Coordenador: Prof. Nuno M. C. Oliveira), 2011-2014 454 888€, Project QREN 5438/2009 – CUFTECH, Participants: FCTUC (Coordination: Prof. Nuno Oliveira), 2009-2012.

Objectives & Achievements

Objectives

The group goals in 2011 were centred on conducting research activities within the broad scope of Product and Process Systems Engineering (PPSE), and on developing the corresponding applications, methodologies, results and publications, at a high international level. In this context, the research objectives established were the following ones, according to the PPSE domain they are relative: Control & Optimization of Chemical Processes • Development of optimization-based algorithms to address problems in applied statistics, namely: i. semi infinite programming (SIP) based strategies to determine acceptance sampling plans under uncertainty; ii. SIP based strategies to determine min-max optimal designs for nonlinear probabilistic models; iii. Semi definite programming (SDP) based algorithms to address discrete optimal designs for mixture models. • Investigation and analysis of the outcome from the application of robust nonlinear model control predictive control strategies for parameter distributed systems, and for fed-batch cultures of micro-organisms exhibiting overflow metabolism. • Development of mathematical models and nonlinear model predictive control strategies for the biodiesel production with used vegetable oils in batch reactors (in collaboration with Ciengis S.A.). Process Monitoring & Applied Statistics • To develop a procedure for monitoring, simultaneously, a large number of variables (>15000), concerning geometrical dimensions of solder paste deposits (SPD’s), in an electronic devices assemblage line. • To develop a fast and reliable method for long- and short-term wine age prediction, based on analytical measurements (UV–Vis, GC-MS, HPLC-DAD). • To develop a new methodology for the monitoring of large scale dynamical systems, based on DPCA, that improves the detection performance of current methodologies under autocorrelation conditions. • Development of improved integrated SPC/EPC schemes for multivariate stationary and non-stationary processes. • To develop a new definition and systematization (ontology) of profiles, for supporting the development of flexible and generalized multi-way data analysis frameworks. Process Modeling & Simulation • Testing of new polymerization routes and techniques for poly(lactic acid) production. • Testing the performance of new structured equipment for process intensification, at a pilot scale, for processing liquid-liquid reactions from the bulk chemical industry. • Development of a phenomenological-based model to represent the dynamics of intensive properties in the detonation of heterogeneous matrices in cylindrical chambers. Here, two main aspects were addressed: a. the fluid dynamics; b. the influence of the fluid dynamics on the particulate process. Chemical Product & Process Design • Systematic study of attainable structures of microcapsules produced by solvent extraction/evaporation. Two projects are being developed under this topic: (i) effect of formulation and processing conditions on microcapsules structure and (ii) monitoring of the kinetics of microcapsules formation using light diffraction spectroscopy (LDS). The final goal is to construct a map of attainable microstructures as a function of initial product formulation and processing conditions. • Development of improved methods for controlling biofouling invasive bivalves in freshwater-dependent industries, by employing systematic chemical product design principles and the documentation of the impacts of this sort of pests in the national industry. Quality Engineering & Innovation Management Objectives & Achievements

• To use an Innovation Systems approach to perform a comparative analysis of the Renewable Energy sector with respect to other, more established technology-based industries (Telecommunications and Biotechnology): i) to highlight similarities and differences between the structures and dynamics of innovation systems with a focus in each technology; ii) to identify local innovation systems or clusters active in the innovation of renewable energy technologies and to determine possible success factors; iii) to develop lessons and guidelines for managers and policymakers to accelerate innovation in renewable energy technologies

Main Achievements

The main research achievements of the PSE group in 2011 were the following ones, according to the PPSE domain they are relative Control & Optimization of Chemical Processes • An algorithm employing SIP coupled with discretization based techniques was developed to solve min-max programming problems. The algorithm was then applied to two problems: i. design of acceptance sampling plans for variables under; ii. determination of min-max optimal designs of nonlinear models. Furthermore, a SDP formulation was used to determine optimal designs of mixture models, involving only linear dependences on the parameters. • A multi-model nonlinear model predictive control strategy to control distributed parameter systems was proposed. This strategy was demonstrated by simulation to feature robust control in a nonlinear convection-diffusion-reaction system. The control loop stability is ensured by a reduced model selection based on the allowable process-model mismatch. The nonlinear model predictive control (NMPC) of a lab-scale fed-batch culture of Escherichia coli is addressed by simulation, where the objective function is formulated in terms of the kinetics of the main metabolic pathways, and aimed at maximizing glucose oxidation, while minimizing glucose fermentation. • The potential of a robust NMPC scheme using a min-max optimization formulation were demonstrated in simulation using Monte-Carlo analysis. Results obtained by simulation demonstrate the effectiveness of NMPC to target the desired final biodiesel composition produced through the transesterification reaction of used vegetal oils in a batch reactor. • To support these developments on biodiesel production, a computational framework to estimate the physical properties of the reacting mixture was also developed, based on group contributions methods. Process Monitoring & Applied Statistics • A large-scale statistical process control approach for the monitoring of electronic devices assemblage was developed and tested. • A fast and reliable method for long- and short-term wine age prediction, based on UV-Vis spectra, was developed, tested and validated. • A new methodology for the monitoring of large scale dynamical systems was developed, based on DPCA and missing data imputation techniques, that improves the detection performance and statistical properties of the monitoring statistics relatively to the current state of the art approaches. • Several integration SPC/EPC schemes were studied and tested for multivariate continuous and batch processes, using 2-way and 3-way monitoring methodologies. • A new systematization of profile analysis methods was proposed, that provides a sound and systematic basis for the development of flexible and generalized multi-way data analysis frameworks. Process Modeling & Simulation • Successful testing of microstrutured and meso-structured devices. The tests were carried out at pilot scale using liquid/liquid reactions, under adiabatic operation conditions. • Confirmation of alternative routes for producing poly (lactic acid) by bulk/melt polycondensation, bulk/melt polytransesterification and solution polycondensation. • A 1-D dynamic model was developed to describe the detonation phenomena for producing nano particles. A model representing the dynamics of PSD regarding the coagulation and coalescence phenomena was also developed. An algorithm based on the method of moments was used to simulate the complete system, and a computational methodology was developed to perform the calculations. With the help of this tool, product design based approaches were developed to optimize the operation conditions. Chemical Product & Process Design • Methodologies for the systematic design of molluscicide cocktails have been proposed. A new formulation of encapsulated biocide, which provides faster and more efficient control, has been developed. • As far as the evaluation of the impacts of biofouling bivalves in the national industry are concerned, an extensive survey involving plants from the relevant sectors (e.g. waterworks, pulp and paper mills, power stations) was carried out. This work resulted in the documentation of the current challenges and practices amongst Portuguese companies (published in the journal Ecological Economics). In the context of this work, a network of industrial partners which have interest in this topic, was also established.

Group Productivity

Publications in peer review Journals

P. Sampaio, P. Saraiva, “Qualidade e as Normas ISO 9000: mitos, verdades e consequências”, livro publicado Verlag Dashofer, 219 páginas, Lisboa (2011) [ISBN 978-989-642-126-7]

P. Saraiva, “Empreendedorismo: do conceito à aplicação, da ideia ao negócio, da tecnologia ao valor”, segunda edição, livro publicado pela Imprensa da Universidade de Coimbra, 272 páginas, Coimbra (2011) [ISBN 978-989-26-0102-1].

I. Ferreira, J. Cabral, P. Saraiva, "An Integrated Quantitative Framework for Supporting Product Design in the Mold Scetor", capítulo do livro Injection Molding: Process, Design and Applications, Nova Science Publishers (2011).

A.S.R. Brásio, A. Romanenko, L.O. Santos, N.C.P. Fernandes, “Modeling the effect of mixing in biodiesel production”, Bioresource Technology 102 (11), 6508-6514. Available at: http://dx.doi.org/10.1016/j.biortech.2011.03.090, 2011

S. Cantarero, A. Zafra-Gómez, O. Ballesteros, A. Navalón, M.S. Reis, P.M. Saraiva, J.L. Vílchez, “Environmental monitoring study of linear alkylbenzene sulfonates and insoluble soap in Spanish sewage sludge samples”, Journal of Environmental Science and Health Part A. 46, p. 617-626, 2011 Group Productivity

R. Costa, D. Aldridge, G. Moggridge, “Preparation and evaluation of biocide-loaded particles to control the biofouling zebra mussel, Dreissena polymorpha” Chemical Engineering Research & Design, 89:2322-2329; 2011.

R. Costa, P. Elliott, D. Aldridge, G. Moggridge, “Enhanced mortality of the biofouling zebra mussel, Dreissena polymorpha, through the application of combined control agents”, Journal of Great Lakes Research, 37:272-278; 2011.

B.P.M. Duarte, N.M.C. Oliveira, M.J.C. Moura, “Optimal design of chitosan-based scaffolds for controlled drug release using dynamic optimization”, 21st European Symposium on Computer Aided Process Engineering - ESCAPE 21, (E.N. Pistikopoulos, M.C. Georgiadis, A.C. Kokossis, eds.), Elsevier B.V., Computer Aided Chemical Engineering, vol. 29, ISBN: 978-0-444-53711-9, p. 1553-1557 (2011)

M.R. García, C. Vilas, L.O. Santos, A.A. Alonso, “A robust multi-model predictive controller for distributed parameter systems”, Journal of Process Control 22 (1), 60-71. Available online 4 November 2011 http://dx.doi.org/10.1016/j.jprocont.2011.10.008

J.F. Granjo, M.G. Rasteiro, L.M. Gando-Ferreira, F.P. Bernardo, M.G. Carvalho, A.G. Ferreira, “A Virtual Platform to Teach Separation Processes”, Computer Applications in Engineering Education, DOI 10.1002/cae.20383. Available online on 28 Oct 2009

S. Jarmelo, D.A.S. Marques, P.N. Simões, R.A. Carvalho, C.M.S. G.Batista, C Araujo-Andrade, M.H. Gil, R. Fausto, “Experimental (IR/Raman and 1H/13C NMR) and Theoretical (DFT) Studies of the Preferential Conformations Adopted by l-Lactic Acid Oligomers and Poly(l-lactic acid) Homopolymer”, J. Phys. Chem. B, 116, 9-21. Available online on 14 Nov 2011.

C.M.S.S. Neves, J.F.O. Granjo, M.G. Freire, A. Robertson, N.M.C. Oliveira, J.A.P. Coutinho, "Separation of ethanol–water mixtures by liquid–liquid extraction using phosphonium-based ionic liquids", Green Chemistry, 13(6), 1517-1526, 2011.

A.C. Pereira, M.S. Reis, P.M. Saraiva, J.C. Marques, “Development of a fast and reliable method for long- and short-term wine age prediction”, Talanta. 86, p. 293-304, 2011.

A.C. Pereira, M.S. Reis, P.M. Saraiva, J.C. Marques, “Madeira wine ageing prediction based on different analytical techniques: UV–vis, GC-MS, HPLC-DAD”, Chemometrics and Intelligent Laboratory Systems 105, p. 43-55, 2011.

T.J. Rato, M.S. Reis, “Statistical Process Control of Multivariate Systems with Autocorrelation”, In Computer-Aided Chemical Engineering, vol. 29 – Parte A. Ed. by E.N. Pistikopoulos, M.C. Georgiadis and A. Kokossis. Amsterdam: Elsevier, 2011. ISBN: 978-0-444-53711-9, p 497-501.

M.S. Reis, P. Delgado, “A large-scale statistical process control approach for the monitoring of electronic devices assemblage”, Computers and Chemical Engineering. doi:10.1016/j.compchemeng.2011.12.008. Available online on 21 Dec 2011.

S. Renzo, P. Marques, G. Ambrogio, D. Umbrello, P. Saraiva, J. Requeijo, “White and Dark Layer Analysis using Response Surface Methodology”, artigo aceite para publicação na revista Total Quality Management & Excellence, 39(4), 2011.

I.C. Rosa, J.L. Pereira, J. Gomes, P.M. Saraiva, F. Gonçalves, R. Costa, “The Asian clam Corbicula fluminea in the European freshwater-dependent industry: A latent threat or a friendly enemy?”, Ecological Economics, 70, 1805–1813, 2011

P. Sampaio, P. Saraiva, A. Rodrigues, "The economic impact of quality management systems in portuguese certified firms: empirical evidence", International Journal of Quality and Reliability Management (IJQRM), 28(9), p. 929-950, 2011.

P. Sampaio, P. Saraiva, A. Rodrigues, "ISO 9001 Certification Forecasting Models", International Journal of Quality and Reliability Management (IJQRM), 28(1), p. 5-26, 2011.

L.O. Santos, L. Dewasme, D. Coutinho, A.V. Wouwer, “Nonlinear model predictive control of fed-batch cultures of micro-organisms exhibiting overflow metabolism: Assessment and robustness”, Computers & Chemical Engineering, http://dx.doi.org/10.1016/j.compchemeng.2011.12.010. Available online 29 Dec 2011

J.P.F. Simão, M.V.S. Carvalho, C.M.S.G. Baptista, “Heterogeneous studies in pulping of wood: Modelling mass transfer of dissolved lignin”, Chemical Engineering Journal 170, 264-269, 2011. doi:10.1016/j.cej.2011.03.046

Other international publications

C.M.S.G. Baptista, T. Mendes, C. Dias, M.S. Reis, P. Löb, “Multivariate Linear Regression Models for Heterogeneous Liquid-Liquid Reactions in Microstructured Reactors”. ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

A.J.S. Chambel, J.F.P. Rocha, C.I.C. Pinheiro, N.M.C. Oliveira, "Equation oriented modelling of UOP FCC units with high-efficiency regenerators", ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

R. Costa, J. Gomes, M.G. Rasteiro, J. Pereira, I. Rosa, F. Gonçalves, G. Moggridge, D. Aldridge, D. Hunkeler, “Invasive biofouling bivalves: novel engineered solutions for an old problem”, Second World Conference on Biological Invasions and Ecosystem Functioning , Argentina, Nov 2011

B.P.M. Duarte, N.M.C. Oliveira, J.F.O. Granjo, “On the optimal design of solid-liquid extraction units”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

B.P.M. Duarte, N.M.C. Oliveira, L.O. Santos, “Optimal strategies for Quality improvement programs - a discrete time Mathematical Programming formulation”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

B.P.M. Duarte, W.K. Wong, “A Semi-Infinite Programming based algorithm to handle minimax D-optimal designs for logistic models”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

B.P.M. Duarte, J.F.O. Granjo, N.M.C. Oliveira, “A MINLP formulation for designing solid-liquid extraction units based on countercurrent moving-bed schemes employing the equilibrium-stage model”, Lisbon, Portugal, September, 5-7, 2011

I. Ferreira, J. Cabral, P. Saraiva, “A Quantitative Approach Based on DFSS to Support Injection Mould Design”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

A.F. Ferreira, N.C. Oliveira, A.T. Portugal, P.N. Simões. "Parallel computing in chemical engineering testing classical and ab initio molecular dynamics packages''. Congresso de Métodos Numéricos em Engenharia - CMNE 2011, 14 a 17 de Junho, Coimbra, Portugal. Group Productivity

V.M. Gomes, A.C. Pereira, P.M. Saraiva, M.S. Reis, “Towards a systematization of profile analysis methods as a basis for the development of flexible and generalized data analysis frameworks”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

V.M. Gomes, P.M. Saraiva, M.S. Reis, “A Comparison Study of Several Multiway Calibration Methodologies”, Lisbon, Portugal, September, 5-7, 2011

D.S. Marques, M.H. Gil, C.M.S.G. Baptista, “Influence of Thermal Stabilizers Addition on Lactic Acid Melt Polycondensation”, BIOPOL2011: 3rd International Conference on Biodegradable and Biobased Polymers, Strasbourg, France, 29-31 August 2011.

D.S. Marques, M.H. Gil, C.M.S.G. Baptista, “L-Lactic Acid Bulk Polycondensation: the Influence of Different Multifunctional Initiators”, Lisbon, Portugal, September, 5-7, 2011.

R.D. Moita, , T.J. Rato, P.M. Saraiva, L.O. Santos, M.S. Reis, “Integration of SPC/EPC in Multivariate Stationary and Non-Stationary Processes”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

R.D. Moita, T.J. Rato, P.M. Saraiva, L.O. Santos, M.S. Reis, “Multivariate SPC/EPC Integration in MIMO Dynamic Processes”, Lisbon, Portugal, September, 5-7, 2011

C.M.S.S. Neves, J.F.O. Granjo, M.G. Freire, A. Robertson, N.M.C. Oliveira, J.A.P. Coutinho, "Liquid-liquid extraction of ethanol from mixtures with water using phosphonium-based ionic liquids", Lisbon, Portugal, September, 5-7, 2011.

C.M.S.S. Neves, J.F.O. Granjo, M.G. Freire, A. Robertson, N.M.C. Oliveira, J.A.P. Coutinho, "Phosphonium-based ionic liquids to Improve the Separation of Ethanol-Water Mixtures", 4th Congress on Ionic Liquids (COIL-4), Arlington, VA, 2011

A.G. Nogueira, D.C.M. Silva, C.M.S.G. Baptista, “Modelling industria nitration reactors”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011.

S.W. Park, M.S. Reis, G.M. Almeida, “Multivariate Control Charts Based on Signal Processing Tools”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

A.C. Pereira, M.S. Reis, P.M. Saraiva, V. Pereira, J.C. Marques, “Madeira Wine ageing process: a strategy for process control”, XXXIV World Congress of Vine and Wine, Porto, Portugal, 20-27 Junho, 2011

A.C. Pereira, V.M. Gomes, P.M. Saraiva, M.S. Reis, “A Comparison of Two-way and Three-way Methodologies for the Prediction of Wine Age”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

T.J. Rato, M.S. Reis, “Multivariate SPC of Dynamic Processes: Application of DPCA-MD to the Tennessee Eastman Process”, ENBIS11 – 11th Annual ENBIS Conference, Coimbra, Portugal, 4-8 Setembro, 2011

T.J. Rato, M.S. Reis, “Fault detection in the Tennessee Eastman process using integrated dynamic principal components analysis and missing data methods”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

M.S. Reis, V. Gomes, P. Saraiva, “A Comparison of Several Multiway Calibration Methodologies”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

A.F.G. Ribeiro, A.G. Nogueira, D.C.M. Silva, T.J.G. Costa, C.M.S.G. Baptista, “Adiabatic industrial benzene nitration by-products quantification”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011.

R. Costa, “Distribution and economic impacts of the Asian clam Corbicula fluminea in Portugal: helping to manage the pest in Europe”, International Conference on Ecohydrology and Climate Change – EcoHCC’11, 15-17 September, Tomar, Portugal. 2011

I. Rosa, J. Gomes, J. Pereira, R. Costa, F. Gonçalves, R. Prezant, “The mucous drogue line in corbicula fluminea: fundamental research to understand dispersal and invasion patterns”, BIOLIEF 2011, 21-24 Nov 2011, Mar del Plata, Argentine.

I. Rosa, J. Pereira, J. Gomes, P. Saraiva, F. Gonçalves, R. Costa, “Distribution and economic impacts of the asian clam Corbicula fluminea in Portugal: helping to manage the pest in Europe”, Int. Conf. on Ecohydrology and Climate Change 2011, EcoHCC11

J. Rosa, L. Costa, M.S. Reis, P.A. Saraiva, “Development of a model for the thermal control of photobioreactors based on first-principles”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011

P. Sampaio, P. Saraiva, "A Worldwide Analysis of Management Systems Cerification", 2011 Industrial Engineering Research Conference, 2011

P. Sampaio, P. Saraiva, "Management Systems: a path to organizational sustainability", 55th EOQ (European Organization for Quality) Congress, "Navigating Global Quality in a New Era", Budapeste 2011

Other national publications

C. Pereira, M.S. Reis, P. Saraiva, J. Marques, “Análise da Qualidade do Vinho Madeira”, Guia de Empresas Certificadas – Ano de 2010, editado pela CEMPALAVRAS em parceria com o Jornal de Negócios, p. 27-31, Lisboa, 2011.

P. Sampaio, P. Saraiva, "Barómetro da Certificação: um retrato da certificação de sistemas de gestão em Portugal", Qualidade, XL (1), p. 32-39, 2011.

I.C. Rosa, R. Costa, F. Gonçalves, J. Pereira, “Corbicula fluminea: Utilização de uma espécie invasora como organismo experimental”. CAPTAR 3: 1-14; 2011.

Ph.D. thesis completed

Andrey Valerievitch Romanenko, (Orientador: Professores Doutores Lino Santos e Paulo Afonso), “Fault-Tolerant Control Systems in Chemical Processes”, Universidade de Coimbra, 2011

Organization of conferences Group Productivity

• 11th annual meeting of the European Network for Business and Industrial Statistics (ENBIS 11, (4-8/9/2011)) (Prof. Marco Seabra Reis was the President of the local organization committee). • Workshop: Teaching Statistics to Blackbelts, by Roland Caulcutt (4/9/2011), organized by a committee headed by Prof. Marco Seabra Reis. • Workshop: Building a Strong Healthcare Quality Management System (8/9/2011), by Dr. A. Blanton Godfrey, organized by a committee headed by Prof. Marco Seabra Reis. • Workshop: Methods for Designing & Analyzing Mixture Experiments (8/9/2011), by Dr. Greg F. Piepel, organized by a committee headed by Prof. Marco Seabra Reis. • Midterm Dissemination Event (PILLS project). 9 and 10th December 2010 with circa 60 participants, most from European chemical companies

Industry contract research

• CIENGIS - Advanced Process Control Systems, SA. • CIRES - Companhia Industrial de Resinas Sintéticas, S.A. • CUF - Químicos Industriais, S.A. • FLUIDINOVA - Engenharia de Fluidos • GIVAUDAN • HUNTSMAN • INNOVNANO, S.A. • PORTUCEL - Grupo Portucel Soporcel, S.A. • SUZANO - Pulp and Paper, Brasil • TECNIA - Processos Equip. Industriais e Ambientais, Lda • CUFTECH - consortium project (QREN) with CUF-QI as project leader and coordinator. • EURORESINAS, S.A. • EGEO Solventes, S.A. • Supervision and co-supervision of 3 doctoral thesis in cooperation with industry (CUF-QI and EURORESINAS). Supervisors at DEQ-FCTUC: Cristina Gaudêncio Baptista and Nuno Oliveira.

Internationalization

• Participation in a 7thFP project (PILLS) involving 10 partners, three of which are Portuguese. Two other Chemical Engineering Departments are involved in this project: EPFL- École Polytechnique de Lausanne and WUT- Warsaw Technical University. Among the industrial partners three main chemical companies are to be considered: Huntsman, Givaudan and CUF-Químicos Industriais. One of the experimental rigs built in the frame of this project is housed in a DEQ/CIEPQPF laboratory and several partners have been visiting DEQ in order to take part in the experimental program. • Marco Seabra Reis is currently vice-president of the European Network for Business and Industrial Statistics (2011-2013). • Over 2011, the links previously established with the Department of Chemical Engineering and Biotechnology and the Department of Zoology of the University of Cambridge were strengthened. This collaboration resulted in two joint publications in 2011 and another already accepted, which will come out in 2012. • Collaborative research activities during 2009 have been developed, namely with: • Nonlinear Model Predictive Control of bioprocesses, Faculté Polytechnique de Mons (FPMs), University of Mons (UMONS), Belgium. • Nonlinear Model Predictive Control of distributed parameter systems, Institute of Marine Research of Vigo (CSIC), Spain. • The group has established international collaborative research with several foreign institutions: o UCLA - University of California Los Angeles o CMU - Carnegie Mellon University o EPFL - EcolePolythecniqueFédérale de Lausanne o IC - Imperial College o IIM - Institute of Marine Research of Vigo o IMM – Institutfür Mikrotechnic Mainz, GmbH o IIM-CSIC - Marine Research Institute of Vigo o MMU - Manchester Metropolitan University o MIT - Massachusetts Institute of Technology o RMIT - Royal Melbourne Institute of Technology o TTZ - Technologie Transfer Zentrum Bremmerhaven o WUT - Warsaw University of Technology o UCam - University of Cambridge o UMONS - University of Mons

Strategic Project Adjustments

There are no significant deviations in regard to the strategic Project approved in 2011. The only aspect worth of mention is the later hiring of the new research technician collaborator due to the later arrival of the transfer from FCT. We will refer here that 6 new projects have already been approved to start in 2012, 2 being European projects (Aersus, FP7-SPACE and AAM, Strategic Project Adjustments

European Space Agency) and several of them being with external partners including one financed by QREN. Four new industrial contracts are already foreseen for 2012 (CUF SA, Dow, Pfizer and AQUA+TECH). Additionally, the dissemination activities will be intensified in 2012 with the set up of a programme of monthly scientific seminars and the organization of a research workshop at the end of the year. Moreover, it is expected an increase of services supply to outside customers, as well as the preparation of two short courses on the topic of laboratory analytical techniques. FCT Relatório Científico 2011 Print: 27-03-2012 14:47:23 [Centro de Investigação em Engenharia dos Processos Químicos e dos Produtos da Floresta]

Group Description

(RG-Centro-102-1925) Title of Research Group: Computing, Statistics and Materials

Principal Investigator: António Alberto Torres Garcia Portugal

Main Scientific Domain: Engenharia Química e Biotecnologia

Group Host Institution: Faculdade de Ciências e Tecnologia - Universidade de Coimbra

Funding, source, dates

Funding, source, dates

Plurianual funding 13 216 €

The funding of the group has been done in 2011 through the on going projects listed in section 4 together with a small budget made available by CIEPQPF´ management for the research groups. An estimate of the total amount of funding for CEM from these two sources for the year 2011 is 200 000 €.

Objectives & Achievements

Objectives

As stated in other previous reports, the efforts of the CEM group are primarily directed to the study of new materials through a combination of theoretical and experimental approaches. The research activities span over different but somehow interconnected areas, including the production of environmental friendly fuels, development and preparation of (nano)materials, characterization techniques, and advanced modeling and simulation issues. The group is currently searching for new synthetic routes to transform crude glycerol, a by-product of biodiesel production, in ethers derivatives of industrial value. The primary production of biodiesel is also being investigated and the use of ionic liquids in the process is being analyzed. Within the scope of nanotechnology, and taking advantage of the accumulated experience in the field of energetic materials, work is continuing in exploring new uses of sol-gel chemistry to synthesize nanomaterials for engineering applications, namely in aerospace, biomedical and environmental areas. New precursors are being studied and the synthesis of organic/inorganic hybrid nanomaterials is being tested. The group also gathers many skills in the characterization of materials, with special emphasis in the thermal analysis of materials. The modelling/simulation domain is covered by a variety of different studies. One lies in the field of advanced statistical, such as study of the performance of several robust estimators for nonlinear regression both in single and multiresponse models. Data reconciliation technics have also been approached. Advanced numerical methods are being applied in the development of numerical software for steep front chemical engineering models, namely to test and validate adaptive mesh refinement strategies. Operating conditions optimization and modern control strategies constitute other area of investigation within the group, namely new control studies for the biodiesel production process. A new goal being pursued is the study and practical use of the complexity approach, namely by using a cellular automaton as the framework for our computational implementation of the KCL-PAKKA model for the 3D structure of paper. Molecular modeling and simulation is another line of research that looks toward product engineering guided by a unified approach, which incorporates theory, molecular modeling/simulation, and experiment. High-performance computing is a crucial element in such approach, in which the major challenge is a multiscale modeling, starting from the subatomic level and expanding to manifold length and time scales. This approach started to be applied to the production of silica aerogels for space applications. The main target areas and subdomains are listed below: Nanomaterials – Sol-gel technology for the synthesis of different Si/metal oxides. Modeling and Simulation in Chemical Engineering and Paper Engineering. Cellular Automata for modeling of paper and textile nanowebs. Adaptive grids for the solution of PDEs. Energy – Biofuels – Production and characterization of first and second generation biofuels. Combustion and Detonics – Formulations and equilibrium calculations of energetic materials. Synthesis of ceramics from energetic materials. Thermal analysis of materials – Thermal characterization of materials. Thermophysical and thermochemical properties of materials. Molecular modeling and simulation by high performance computing – Ab initio, DFT, and (classical and ab initio) molecular dynamics methods. Multiscale molecular modeling/simulation in product engineering.

Main Achievements

One PhD thesis and 5 MSc thesis were completed and approved during the course of 2011. 5 new PhD students, 3 of which foreigner, started their PhD programs supervised by members of the group. Computational resources have been improved by the installation of a high performance computing system. One previously approved project by FCT (Refª PTDC/EQU-EPR/099998/2008: GelSpace - Silica Based Aerogels for Insulation of Spatial Devices) is started and a new PhD student has initiated her work. A previously approved fct project was initiated (Refª PTDC/EQU-EPR/114354/2009: Nanohybrid – Preparation of stimuli-responsive magnetic functionalized hybrid nanoparticles via Self Assembly of the ABCDE type block copolymers for high performance coatings applications) and collaborative work with Professor J. Coelho belonging to a different research group in CIEPQPF was initiated. This synergy with other groups, in this case at a national level ,but also at the international level by means of the consortium European projects (AerSUS and MANANO) opens the way for CEM to pursuit with research in the area of organic/inorganic hybrid aerogels. The European FP7-PEOPLE-2010-ITN program MANANO - Manufacturing and Applications of Nanostructured Materials, Grant agreement #264710 started and already a recent workshop in London was organized involving two PhD students under the group´s responsibility. The cooperation with Active Space Technologies enterprise (AST), which ensures the link of the nanomaterials research to space applications, was consolidated by the approval and start of an FP7 project - AerSUS - Aerogel European Supplying Unit for Space Applications, Proposal No Objectives & Achievements

284494. Balance population methodologies were successful applied for the description of biodiesel process A parallel implementation of a nonlinear regression procedure for the two adjustable parameters of the group's paper simulator simPAPER has been further developed and published. Several research works were started in collaboration with industry.

Group Productivity

Publications in peer review Journals

A.S.R. Brásio, A. Romanenko, L.O. Santos, N.C.P. Fernandes, “Modeling the effect of mixing in biodiesel production”, Bioresource Technology 102 (11), 6508-6514.

E.L.T. Conceição, A.A.T.G. Portugal, “Comparison of two robust alternatives to the Box-Draper determinant criterion in multiresponse kinetic parameter estimation”, Industrial & Engineering Chemistry Research, 51. 1118-1130. dx.doi.org/10.1021/ie2005324,

E.L.T. Conceição, A.A.T.G. Portugal, “Finite-sample comparison of robust estimators for nonlinear regression using Monte-Carlo simulation: Part I. Univariate response models”, Computers and Chemical Engineering, 35, 530-544, 2011.

J.M.R Curto, E.L.T. Conceição, A.T.G. Portugal, R.M.S. Simões, “Three dimensional modeling of fibrous materials and experimental validation”, Materialwissenschaft und Werstofftechnik, Materials Science and Engineering Technology, Wiley-vch, Germany, Wiley-Blackwell, USA, vol.42 no.5 (2011): pp. 370-374. ISSN: 0933-5137 (Print). ISSN 1521-4052 (Online). ISI IDS no.: 762EM.

A.M.A. Dias, S. Marceneiro, M.E. Braga, J.F. Coelho, A.G. Ferreira, P.N. Simões, H.I. Veiga, L.C. Tomé, I.M. Marrucho, J.M. Esperança, A.A. Matias, C.M. Duarte, L.P. Rebelo, H.C. Sousa, “Phosphonium-based ionic liquids as modifiers for biomedical grade poly(vinyl chloride)”. Acta Biomat., doi = {10.1016/j.actbio.2011.10.034}.

B.P.M. Duarte, N.M.C. Oliveira, M.J.C. Moura, “Optimal design of chitosan-based scaffolds for controlled drug release using dynamic optimization”, 21st European Symposium on Computer Aided Process Engineering - ESCAPE 21, (E.N. Pistikopoulos, M.C. Georgiadis, A.C. Kokossis, eds.), Elsevier B.V., Computer Aided Chemical Engineering, vol. 29, 1553-1557, 2011

L. Durães, A. Moutinho, I.J. Seabra, B.F.O. Costa, H.C. Sousa, A.T. Portugal, “Characterization of iron(III) oxide/hydroxide nanostructured materials produced by sol-gel technology based on the Fe(NO3)3∙9H2O-C2H5OH-CH3CHCH2O system”, Materials Chemistry and Physics, 130, 548-560, 2011.

L. Durães, O. Oliveira, L. Benedini, B.F.O. Costa, A. Matos Beja, A.T. Portugal, “Sol-Gel Synthesis of Iron(III) Oxyhydroxide Nanostructured Monoliths Using Fe(NO3)3∙9H2O/CH3CH2OH/NH4OH Ternary System”, Journal of Physics and Chemistry of Solids, 72, p.678-684, 2011.

A.F. Ferreira, P.N. Simões, A.G.M. Ferreira, “Quaternary phosphonium-based ionic liquids: Thermal stability and heat capacity of the liquid phase”, J. Chem. Thermodynamics 45, 16–27. 2011

A.C. Fonseca, S. Jarmelo, M.R. Silva , A.M.M. Beja , R. Fausto , M.H. Gil , P.N. Simoes, “Study of N-alpha-benzoyl-L-arginine ethyl ester chloride, a model compound for poly(ester amide) precursors:X –ray diffraction ,infrared and Raman spectroscopies, and quantum chemistry calculations”, Journal of Chemical Physics, 134,124505, 2011

A.C. Fonseca, S. Jarmelo, J. Canotilho, M. Eusébio, R. Fausto, M.H. Gil, P.N. Simões, “Thermoanalytical study of N-benzoyl-l-argininate ethyl ester chloride”, Thermochim. Acta, 527, 83-90. Available online on 20 Oct 2011

S. Jarmelo, D.A.S. Marques, P.N. Simões, R.A. Carvalho, C.M.S. G.Batista, C Araujo-Andrade, M.H. Gil, R. Fausto, “Experimental (IR/Raman and 1H/13C NMR) and Theoretical (DFT) Studies of the Preferential Conformations Adopted by l-Lactic Acid Oligomers and Poly(l-lactic acid) Homopolymer”, J. Phys. Chem. B, 116, 9-21. 2011

J. Maia, R.A. Carvalho, J.F.J. Coelho, P.N. Simões, M.H. Gil, “The insight on the periodat oxidation of dextran and its structural vicissitudes”, Polymer, 52,2,258-265, 2011.

M. Ochoa, L. Durães, A.M. Beja, A.T. Portugal, “Study of the suitability of silica based xerogels synthesized using ethyltrimethoxysilane and/or methyltrimethoxysilane precursors for aerospace applications”, J Sol-Gel Sci Technol, 61:151-160, DOI 10.1007/s10971-011-2604-7.

Other international publications

A.M.R.C. Alexandre, A.M.A. Dias, I.J. Seabra, A.A.T.G. Portugal, H. C. de Sousa, M. E. M. Braga, “Biodiesel obtained from supercritical carbon dioxide oil extracts of Cynara cardunculus L.”, 13th EMSF, European Meeting on Supercritical Fluids, Den Hague, Netherlands, October 9-13, 2011.

P. Alves, J.F. Coelho, M.H.Gil, P.N. Simóes, “Development of Stimuli-Responsive Polymers for Liposome Based Drug Delivery Systems” (2011), EPF 2011, Granada, Spain

P. Brito, A. Portugal, “Adaptive collocation methods for the numerical solution of differential models”, Numerical Methods in Engineering 2011, Coimbra, Portugal, 14-17 June 2011,

P. Brito, L. Durães, A. Portugal, “Modeling and Simulation of Radial Combustion Propagation of Fe2O3/Al Thermite Systems”, 5th International Conference on Advanced Computational Engineering and Experimenting (ACE-X2011), Vilamoura, Portugal, July 3-6, 2011.

J. Campos, J. Góis, L. Durães, A. Portugal, “Fluidised Bed Incineration of Energetic Materials”, 9th European Conference on Industrial Furnaces and Boilers (INFUB9), Rio Tinto, 2011.

F.A.V. Coimbra, P.E.G. Loureiro, E.L.T. Conceição, D.V. Evtuguin, M.G.V.S. Carvalho, “ Development of kinetic models in the final ECF bleaching of E. globulus kraft pulps with hydrogen peroxide”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011. Group Productivity

F.A.V. Coimbra, P.E.G. Loureiro, E.L.T. Conceição, D.V. Evtuguin, M.G.V.S. Carvalho, “Modelling of the brightening and degradation kinetics of cellulosic pulps in the final alkaline hydrogen peroxide bleaching stage”, ENBIS-11, September 4-8, 2011, Coimbra, Portugal

E.L.T. Conceição, J.M.R. Curto, R.M.S. Simões, A.A.T.G. Portugal, “Parallelization of a parameter estimation problem in a 3D model of paper”, Métodos Numéricos em Engenharia 2011 (CMNE|2011), Coimbra, 14 a 17 de Junho 2011, Portugal.

J.M.R. Curto, E.L.T. Conceição, A.T.G. Portugal, R.M.S. Simões, “The Influence of Eucalyptus and reinforcement fibers flexibility on paper properties: experimental and 3D paper model evaluation”, 5th ICEP International Colloquium on Eucalyptus Pulp held in May 9-12, Porto Seguro, Brazil (2011)

J.M.R. Curto, A.H. Hekmati, J.Y. Drean, E.L.T. Conceição, A.T.G. Portugal, R.M.S. Simões, M.J.S. Silva, “Three dimensional polyamide-6 nanowebs modeling and simulation”, 11th World Textile Conference, AUTEX 2011, France, June, vol.2 (2011):

J.M.R. Curto, E.L.T. Conceição, A.T.G. Portugal, R.M.S. Simões, “The fiber properties influence on a three dimensional web model: reinforced office paper and cellulose nanowebs case studies”, 5th International Conference on Advanced Computational Engineering and Experimenting, ACE-X2011, Algarve, Portugal (2011).

L. Durães, J. Campos, T. Matias, A.T. Portugal, “Flame Velocity Experiments of Heterogeneous Pyrotechnic Mixtures”, 42th International Annual Conference of ICT – Modelling, Simulation and Characterization of Pyrotechnics, Propellants and Explosives, DWS Werbeagentur und Verlag GMbH, Karlsruhe, 2011,

L. Durães, L. Benedini, B.F.O. Costa, A.T. Portugal, “Sol-Gel Synthesis and Washing of Amorphous g-FeO(OH) Xerogels”, 5th InternationalConference on Advanced Computational Engineering and Experimenting (ACE-X2011), Vilamoura, Portugal, July 3-6, 2011.

F. Ferreira, P.N. Simões, A.G.M. Ferreira, “Quaternary phosphonium-based ionic liquids: thermal stability and heat capacity of the liquid phase”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011.

A.F. Ferreira, P. Alves, J.F. Coelho, M.H. Gil, P.N. Simões. "Molecular dynamics study of oligomer-membrane complexes with biomedical relevance''. 5th International Conference on Advanced Computational Engineering and Experimenting, ACE-X 2011, Algarve, Portugal, 3-6 JULY, 2011.

A.F. Ferreira, P.N. Simões, A.G.M. Ferreira. “Quaternary phosphonium-based ionic liquids: thermal stability and heat capacity of the liquid phase”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011.

A.F. Ferreira, A.C. Fonseca, M.H. Gil, P.N. Simões. "Molecular dynamics studies of oligomers with biomedical relevance''. Congresso de Métodos Numéricos em Engenharia - CMNE 2011, 14 a 17 de Junho, Universidade de Coimbra, Coimbra, Portugal.

A.F. Ferreira, N.C. Oliveira, A.T. Portugal, P.N. Simões. "Parallel computing in chemical engineering testing classical and ab initio molecular dynamics packages''. Congresso de Métodos Numéricos em Engenharia - CMNE 2011, 14 a 17 de Junho, Universidade de Coimbra, Coimbra, Portugal.

A.C. Fonseca, P.N. Simões, M.H. Gil “Poly(ester amide)s based on -amino acids and alpha-hydroxy acids oligomers: Synthesis, characterization and biodegradation studies”, European Polymer Congress - EPF2011, June 26th–July 1st 2011, Granada, Spain.

S. Marceneiro, A.M.A. Dias, M.E.M. Braga, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, A. Matias, C.M.M. Duarte, L.C. Tomé, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, H.C. de Sousa, “Characterization of Biomedical Grade Poly(vinyl chloride) Films Plasticized With Ionic Liquids”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011.

S. Marceneiro, A.M.A. Dias, M.E.M. Braga, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, A. Matias, C.M.M. Duarte, L.C. Tomé, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, H.C. de Sousa, “Characterization of Biomedical Grade Poly(vinyl chloride) Films Plasticized With Ionic Liquids”, ILSEPT 2011, 1st International Conference on Ionic Liquids in Separation and Purification Technology, Sitges, Spain, September 4-7, 2011.

T. Matias, L. Durães, A. Andrade-Campos, J. Campos, A.T. Portugal, “Predicting Performance of Energetic Systems Using THOR Code with Adapted Gordon & McBride Polynomials”, in Proc. of the 42th International Annual Conference of ICT – Modelling, Simulation and Characterization of Pyrotechnics, Propellants and Explosives, DWS Werbeagentur und Verlag GMbH, Karlsruhe, 2011,

T. Matias, L. Durães, J. Campos, A. Andrade-Campos, A.T. Portugal, “Prediction of Reaction Pollutants and Products Properties of Pyrolysis and Combustion Processes Using THOR Code”, 9th European Conference on Industrial Furnaces and Boilers (INFUB9), Cenertec – Centro de Energia e Tecnologia & Karlsruhe Institute of Technology & University of Glamorgan, Rio Tinto, 2011,

T. Matias, M.Ochoa, N. Rocha, A.T. Portugal, L. Durães, “Effect of the R and R’ Groups (Methyl and Ethyl) on the Microstructure of Xerogels/Aerogels Synthesized from RSi(OR’)3 Precursors”, ChemPor 2011, Lisbon, Portugal, September, 5-7, 2011.

M. Ochoa, L. Durães, N. Rocha, A.T. Portugal, “Influence of Additives on the Properties of Silica Based Xerogels”, ChemPor 2011, 11th Lisbon, Portugal, September, 5-7, 2011.

Other national publications

S. Marceneiro, A.M.A. Dias, J.F.J. Coelho, A.G.M. Ferreira, P.N. Simões, M.E.M. Braga, I.M. Marrucho, J.M.S.S. Esperança, L.P.N. Rebelo, C.M.M. Duarte, H.C. de Sousa, “Preparation and Characterization of Processable and Biocompatible Poly(vinyl chloride) Films Plasticized with Ionic Liquids”, 1º Encontro Nacional de Bioengenharia, IST, Lisboa, Portugal, March 1-4, 2011.

Ph.D. thesis completed

Paulo Miguel Brito, (Orientador: Professor Doutor António Alberto Torres Garcia Portugal), “Estudo da Utilização do Extracto da Casca de Pinheiro na Indústria dos Derivados de Madeira”, Universidade de Coimbra, 2010.

Organization of conferences

Antonio Portugal was part of the organizing committee of the Congresso de Métodos Numéricos em Engenharia - CMNE 2011 in COIMBRA, 14 a 17 de Junho 2011. Group Productivity

Industry contract research

Two FCT projects and two QREN projects count with the participation of Active Space Technologies (AST), Ventil Aqua, Ciengis and Resiquímica industrial companies. Sociedade Portuguesa de Investimentos is the coordinator of the AerSUS European Program initiated in 2011.

Internationalization

Cooperative work involving partners from the Department of Chemistry of FCTUC (Prof. Rui Fausto and Dra. Susana Jarmelo) and Centro de Investigación y Desarrollo en Criotecnología de Alimentos (Dr. Andrea Gómez-Zavaglia) from Universidad de Buenos Aires. European projects (Manano and AerSUS partners) involve large consortia with many European universities and industries as partners. Universities – London South Bank University, Kingston University in London, Eindhoven Technical University. Lurederra Centro para el Desarrollo Tecnologico y Social (LUD). Industries – Arkema France SA (FR), Tecnologia Navarra de Nanoproductos SL (SP), Acrosoma NV Structural Composite Technology (Begium), Advanced Composites Group Ltd (UK), Glass Techonogy Services Ltd (UK), Active Space Technologies (DE), ARMINES (FR), THALES ALENIA (IT), STFC (UK), SEPAREX (FR), DLR (DE).

Strategic Project Adjustments

There are no significant deviations in regard to the strategic Project approved in 2011. The only aspect worth of mention is the later hiring of the new research technician collaborator due to the later arrival of the transfer from FCT. We will refer here that 6 new projects have already been approved to start in 2012, 2 being European projects (Aersus, FP7-SPACE and AAM, European Space Agency) and several of them being with external partners including one financed by QREN. Four new industrial contracts are already foreseen for 2012 (CUF SA, Dow, Pfizer and AQUA+TECH). Additionally, the dissemination activities will be intensified in 2012 with the set up of a programme of monthly scientific seminars and the organization of a research workshop at the end of the year. Moreover, it is expected an increase of services supply to outside customers, as well as the preparation of two short courses on the topic of laboratory analytical techniques. FCT Relatório Científico 2011 Print: 27-03-2012 14:47:54 [Centro de Investigação em Engenharia dos Processos Químicos e dos Produtos da Floresta]

Group Description

(RG-Centro-102-1926) Title of Research Group: Reaction, Separation and Environment Engineering

Principal Investigator: Rosa Maria de Oliveira Quinta Ferreira

Main Scientific Domain: Engenharia Química e Biotecnologia

Group Host Institution: Faculdade de Ciências e Tecnologia - Universidade de Coimbra

Funding, source, dates

Funding, source, dates

Plurianual funding 21 538 €

Sequencial Batch Reactor - Processos químicos combinados de forma sequencial num mesmo reactor PTDC/AGR-AAM/101643/2008, QREN, (in colaboration ADVENTECH / UC-DEQ) Starting date: 01-01-2010 Ending date: 31-12-2012

NanoDC – Electrokinetic remediation of PCB-contaminated soil using iron nanoparticles PTDC/AGR-AAM/101643/2008 Starting date: 01-03-2011 Ending date: 28-02-2014

PTDC/EQUERQ/113308/2009 – Olive Mill Wastewaters depuration by integrated chemical processes Starting date: 01-04-2011 Ending date: 31-03-2014

Objectives & Achievements

Objectives

The research embraced during 2011 within GERSE (Group on Environment Reaction and Separation Engineering) activities was focused in different branches that can be resumed in the following main lines: - Advanced Oxidation Processes - Separation Engineering Processes - Solid Waste Management and Soil Remediation

Advanced Oxidation Processes Investigation of continuous operation of fluidized bed and bubble column reactors under different multiphase flow dynamics is our main purpose to realize the intrinsic advantages provided by three-phase reactors. Among them, bubble column reactors have been retained by the attractive heat and mass transfer rates when compared to other conventional equipment as long as they allow to process high capacities and throughputs following a straightforward operation and control implementation. In this regard, different modeling approaches are required to explain the multiphase reacting flow in terms of universal framework based on state-of-the-art CFD codes.. Important goals in the domain of laboratory studies involved tests for ambient operating oxidation technologies based on ozonation and Fenton processes. The treatment of several real wastewaters was performed by catalytic ozonation over Mn-Ce-O, revealing that biodegradability can be truly enhanced. The work developed under the Fenton process evaluated the calcination temperature of previously selected Fe-Ce-O catalysts and the utilization of wastes from iron processing industry, which showed to be an economical solution on the remediation of cumbersome effluents.

Separation Engineering Processes The research activities in the separation engineering field were directed to recovery of metals from spent Zn-C batteries and CO2 sequestration using magnesium silicates. In recent years, there has been a growing consumption of batteries mainly driven by a new generation of electronic devices, such as digital cameras, camera phones and high performance portable computing devices. The European Union market for batteries and accumulators is estimated to be 800,000 ton of automotive batteries, 190,000 of industrial batteries, and 160,000 ton of portable batteries each year. The disposal of spent batteries, considered as hazardous waste, is a serious environmental due to the high content of heavy metals. The hydrometallurgical route based on the solvent extraction was evaluated for the separation and subsequent recovery of zinc manganese contained in alkaline and Zn-C batteries. The process for CO2 mineralization using magnesium silicate minerals has been studied in cooperation with the ÅboAkademi University, Finland. The research studies are ongoing in order to evaluate optimal conditions for the magnesium hydroxide production (first process step) from different Portuguese serpentinite rocks. Moreover, efforts have also been done to improve the process simulation using Aspen Plus Software.

Solid Waste Management and Soil Remediation For the past 15 years, solid waste management in Portugal has been developed mainly drivenby EU legislation, which has been implementedby governmentsand private companies. However, several problems related with wastes remain unresolvedor require improvedsolutions. In this framework, several studies are in progress to achieve its characterization, management/treatment/recycling or in order to improve its final disposal. In particular, leaching behavior of inorganics, solidification/stabilization, and valorization in lightweight aggregates has also been addressed, including Life Cycle Assessment (LCA) framework. With respect biowastes, composting has been tested as an environmentally sound alternative to landfill disposal, which is in accordance to the current EU policies. In this scope, several studies have been performed at laboratory scale in order to optimize mixtures, operating conditions and monitoring along the composting process. More recently it has been addressed soil remediation, involving the analysis of soil contaminated with PCB (polychlorinated biphenyls), which are organic toxic and persistent pollutants widespread in environment. The studies are based on coupling electrokinetic techniques and nanoparticle remediation for in-situ applications. Objectives & Achievements

Main Achievements

Advanced Oxidation Processes State-of-the-art CFD codes have been evaluated in the design and operation of bubble column reactors at non-catalytic conditions. The decontamination of high-strength wastewaters was investigated in the ozonation of liquid pollutants by developing a discrete particle CFD model coupling the transport processes. The model has been reasonably accounted for the dependency of flow regimes and extent of interaction among gas and liquid phases. A quantitative assessment between computed and experimental gas and liquid superficial velocities indicated that ozone velocity and concentration play a prominent role on the mineralization rate. At the experimental level, single ozonation and O3/H2O2 systems showed high oxidizing power when applied to vegetable wash and chemical production wastewaters. The application of a Pt/Al2O3 catalyst on ozonation was studied to overcome the leaching drawbacks associated to transitions metals, showing, however, low activity. In what regards the Fenton’s process it was analysed the applicability of Fenton-like zero valent iron process on the remediation of landfill leachate. Flocculation, Fenton’s process and ozonation were integrated on the depuration of high charged distilleries wastewaters. Within these strategies it was possible to conclude that ozone oxidation did not improved COD degradation, but it was essential to improve biodegradability.

Separation Engineering Processes Recovery of metals from spent Zn-C batteries: Solvent extraction studies of zinc and manganese from synthetic solutions enabled to conclude that Cyanex 272 diluted in kerosene is a better extractant and more selective to Zn than DEHPA. The effect of extraction condition (equilibrium pH, extractant concentration, aqueous/organic ratio and temperature) on response variables (efficiencies of the extraction of Zn, YZn, efficiency of the extraction of Mn, YMn, and separation factor, β) were analysed using a full-factorial design. It was concluded that the most significant main effect in YZn is the extractant concentration; for the case of YMnthe main effect is equilibrium pH. The extraction isotherms and the application of the McCabe-Thiele construction showed that one extraction step is enough to attain high extraction of zinc. Extraction kinetics experiments revealed that in 15 minutes almost all zinc is extracted while less than the 20% of the manganese remains in the extract.

CO2 mineralization using magnesium silicate minerals: The Northeast of Portugal has significant resources of Mg rich silicate minerals (metaperidotites and serpentinites) with a CO2 fixation potential of 239-518 Gt of CO2. All the tested samples showed a good reactivity for Mg extraction, especially in the presence of water, which greatly enhances the reaction rate and decreases the extraction temperature by ~50oC. Hence, there is a significant potential for the application of the staged process for CO2 sequestration by mineralization. Simulations using Aspen Plus software were based on the most reactive sample, metaperidotite and they confirm that the mineralization process is a strong candidate/substitute to CO2 geological storage. Additionally the direct carbonation of the magnesium with flue gases allows eliminating the “conventional” CO2 capture systems, resulting in an energy savings of 40-57%.

Solid Waste Management and Soil Remediation Several wastes/biowastes has been analyzed in what respects physical and chemical properties in order to manage them adequately. The biodegradability was assessed as a main parameter to determine the best mixtures for composting. In this scope, mathematical modeling and experimental and statistical mixture design have been used as tools for optimizing composting processes. Aiming soil remediation, nano zero valent iron (nZVI) particles are produced at laboratory scale in order to use them for kinetic studies for PCB reduction (dechlorination).

Group Productivity

Publications in peer review Journals

R.J.G. Lopes, R.M. Quinta-Ferreira, “Utilization of activated carbon as catalyst in wet air oxidation”. In REMOVALS EU Project 018525 - Reduction, Modification and Valorisation of Sludge, 157 - 170. . UK: IWA International Water Association. ISBN: 9781843393450, 2011

R.J.G. Lopes, R.M. Quinta-Ferreira, “Computational Flow Modelling of Multiphase Reacting Flow in Trickle-bed Reactors with Applications to the Catalytic Abatement of Liquid Pollutants”. In Computational Fluid Dynamics Technologies and Applications, ed. Igor V. Minin and Oleg V. Minin, 161 - 180. ISBN: 978-953-307-169-5. InTech. 2011.

M.J. Quina, J.C.M. Bordado, R. Quinta-Ferreira, “Air Pollution Control in Municipal Solid Waste Incinerators, in The Impact of Air Pollution on Health, Economy, Environment and Agricultural Sources”, Edited by Mohamed K. Khallaf, InTech, cap.16, 331-358 (2011).

S. Fernandes, L.M. Gando-Ferreira, “Kinetic modeling analysis for the removal of Cr(III) by Diphonix resin”, Chemical Engineering Journal, 2011, vol. 172, no2-3, 623- 633, doi:10.1016/j.cej.2011.06.020, 2011.

L.M. Gando-Ferreira, I.S. Romão, M.J. Quina, “Equilibrium and kinetic studies on removal of Cu2 + and Cr3+ from aqueous solutions using a chelating resin”, Chemical Engineering Journal, 172 (1), 277-286, 2011. doi:10.1016/j.cej.2011.05.105

J.F. Granjo, M.G. Rasteiro, L.M. Gando-Ferreira, F.P. Bernardo, M.G. Carvalho, A.G. Ferreira, “A Virtual Platform to Teach Separation Processes”, Computer Applications in Engineering Education, DOI 10.1002/cae.20383. Available online on 28 Oct 2009

R.J.G. Lopes, R.M. Quinta-Ferreira, “Detoxification of high-strength liquid pollutants in an ozone bubble column reactor: Gas-liquid flow patterns, interphase mass transfer and chemical depuration”, Chemical Engineering Journal 172, 1, 47-486, 2011. DOI: 10.1016/j.cej.2011.06.043

R.J.G. Lopes, R.M. Quinta-Ferreira, “Numerical assessment of diffusion– convection–reaction model for the catalytic abatement of phenolic wastewaters in packedbed reactors under trickling flow conditions”, Computers & Chemical Engineering 35, 12, 2011. 2706-2715 DOI: 10.1016/j.compchemeng.2011.01.013

R.J.G. Lopes, R.M. Quinta-Ferreira, “CFD and experimental studies of reactive pulsing flow in environmentally-based trickle-bed reactors”, Chemical Engineering Science 66, 14: 3280-3290, 2011. DOI: 10.1016/j.ces.2011.01.058

R.J.G. Lopes, T.S.Almeida, R.M. Quinta-Ferreira, “Integrated detoxification methodology of hazardous phenolic wastewaters in environmentally based trickle-bed reactors: Experimental investigation and CFD simulation”, Journal of Hazardous Materials 189, 1-2, 108-118, 2011. DOI: 10.1016/j.jhazmat.2011.02.010

R.J.G. Lopes, V.S.L. Sousa, R.M. Quinta-Ferreira, “Numerical simulation of reactive pulsing flow for the catalytic wet oxidation in TBR using a VOF technique”, AIChE Journal DOI: 10.1002/aic.12585. Available online on 14 Mar 2011.

R.J.G. Lopes, R.M. Quinta-Ferreira, “High-Pressure Modeling of Unsteady-State Hydrodynamics in Cocurrent Gas-Liquid Trickle-bed Reactor”, Group Productivity

Industrial and Engineering Chemistry Research, 50 (5), 2706–2714, 2011. DOI: 10.1021/ie100750v.

R.J.G. Lopes, R.M. Quinta-Ferreira, “Euler-Lagrange CFD simulation of a gas-liquid fluidized bed reactor for the mineralization of high-strength phenolic wastewaters”, Industrial and Engineering Chemistry Research, DOI: 10.1021/ie2021366. Available online on 21 Nov 2011

R.J.G. Lopes, R.M. Quinta-Ferreira, “Mathematical modelling of catalytic wet oxidation in trickle-bed reactors by a diffusion-convection-reaction approach embedded with an interstitial CFD framework”, Applied Mathematical Modelling, DOI: 10.1016/j.apm.2011.11.080. Available online on 3 Dec 2011

R.C. Martins, A.M.T. Silva, S. Castro-Silva, P. Garção-Nunes, R.M. Quinta-Ferreira, “Advanced oxidation processes for the treatment of effluents from detergent industries”, Environmental Technology 32:9, 1031-1041, 2011. (DOI: 10.1080/09593330.2010.523439.) (IF = 1.007, NC= 0)

R.C. Martins, R. Quinta-Ferreira, “Phenolic wastewaters depuration and biodegradability enhancement by ozone over active catalysts”, Desalination 270, 90-97, 2011. doi:10.1016/j.desal.2010.11.026 |. (IF = 1.851, NC = 0)

R.C. Martins, R. Quinta-Ferreira, “Remediation of Phenolic Wastewaters by Advanced Oxidation Processes (AOPs) at Ambient Conditions: Comparative Studies”, Chemical Engineering Science 66, 3243-3250, 2011 (doi:10.1016/j.ces.2011.02.023). (IF = 2.379, NC = 0).

R.C. Martins, R. Quinta-Ferreira, “Comparison of Advanced Oxidation Processes AOPs) based on O3 and H2O2 for the Remediation of Real Wastewaters”, Journal of Advanced Oxidation Technologies, 14(2), 282-291, 2011. (IF = 0.859, NC = 0).

M.J. Quina, J.C.M. Bordado, R. Quinta-Ferreira, “Percolation and batch leaching tests to assess release of inorganic pollutants from municipal solid waste incinerator residues”, Waste Manage., 31(2), 236-245, 2011. doi: 10.1016/j.wasman.2010.10.015 IF2010: 2.433

M.J. Quina, J.C.M. Bordado, R. Quinta-Ferreira, “Environmental impact of APC residues from municipal solid waste incineration: Reuse assessment based on soil and surface water protection criteria”, Waste Manage. 31 (9-10), 1984-1991, 2011. doi: 10.1016/j.wasman.2011.05.018

M.J. Quina, R. Pedro, L.M. Gando-Ferreira, R. Quinta-Ferreira, “A national inventory to estimate release of polychlorinated dibenzo-p-dioxins and dibenzofurans in Portugal”, Chemosphere, 85 (11), 1749-1758, 2011. Doi: 10.1016/j.chemosphere.2011.09.028 IF2011: 3.559

I. Romão, E. Nduagu, J. Fagerlund, L.M. Gando-Ferreira, R. Zevenhoven, “CO2 fixation using magnesium silicate minerals. Part 2: Integration with iron-and steelmaking”, Energy, http://dx.doi.org/10.1016/j.energy.2011.08.026. Available online on 25 Sep 2011

Other international publications

S. Belo, M.R.Soares, C. Matsinhe, M.J. Quina, J.C. Góis, R. Quinta-Ferreira, (2011) “Phytotoxicity assessment through Lepidium sativum of wastes potentially recycled by composting”, Proc. WASTES’2011- International Conference Wastes: Solutions, Treatments and Opportunities, Guimarães, 12-14 Setembro.

L. Falco, H. Thomas, G. Curutchet, M.J. Quina, L.M. Gando-Ferreira, “Recovery of metals from spent alkaline and Zn-C batteries by solvent extraction ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

A.F. Ferreira, M.J. Quina, L. Gando-Ferreira, “Recovery of zinc from solid wastes produced in the energetic valorisation of used lubricant oils”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

A.S. Jesus, M.J. Quina, J.C. Góis, “Biowastes produced at canteens of the University of Coimbra: estimation and economical gains of recycling”, Proc. WASTES’2011- International Conference Wastes: Solutions, Treatments and Opportunities, Guimarães, 12-14 Setembro. 2011

D.V. Lopes, R.C. Martins, M.J. Quina, J.C. Góis, R. Quinta-Ferreira, “Studies on the improvement of treatment of urban landfill leachates by Fenton-like process using ZVI”, Proc. WASTES’2011- International Conference Wastes: Solutions, Treatments and Opportunities, Guimarães, 12-14 Setembro. 2011

R.J.G. Lopes, R.M. Quinta-Ferreira, “Euler-Lagrange CFD simulation of a gas-liquid fluidized bed reactor for the detoxification of high-strength phenolic wastewaters”, International Symposia on CAtalysis in MUltiphase REactors (CAMURE-8) and on Multifunctional Reactors (ISMR-7), Naantali, Finland, 22-25 May 2011.

R.J.G. Lopes, R.M. Quinta-Ferreira, “Numerical simulation of a fluidized bed reactor and validation of Eulerian-based model for the ozonation of high-strength phenolic wastewaters”, GLS10 – 10th International Conference on Gas-Liquid and Gas-Liquid-Solid Reactor Engineering, Braga, Portugal, 26-29 June 2011.

R.J.G. Lopes, R.M. Quinta-Ferreira, “CFD and experimental studies of reactive pulsing flow in environmentally-based trickle-bed reactors”, GLS10 – 10th International Conference on Gas-Liquid and Gas-Liquid-Solid Reactor Engineering, Braga, Portugal, 26-29 June 2011.

R.J.G. Lopes, V.S.L. Sousa, R.M. Quinta-Ferreira, “Process Intensification of Agro- Wastewaters Remediation in Trickle-bed Reactors” AGRO 2011: 8th IWA International Symposium on Waste Management Problems in Agro-Industries, Cesme, Turkey, 22-24 June 2011.

R.J.G. Lopes, R.M. Quinta-Ferreira, “Volume-of-fluid CFD modelling of reactive flow in gas-liquid-solid fluidized bed reactors for wastewater depuration” ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

L.C. Martins, M.J. Quina, J.C. Góis, “Medical waste management system – a case study in a northwest Portuguese city”, Proc. WASTES’2011- International Conference Wastes: Solutions, Treatments and Opportunities, Guimarães, 12-14 Setembro, 2011.

R.C. Martins, F. Pinto, S. Castro-Silva, R.M. Quinta-Ferreira, “Advanced oxidation processes in the treatment of a distillery effluent: Ozonation and Fenton Technologies”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

R.C. Martins, B.M. Jiménez, S. Castro-Silva, R.M. Quinta-Ferreira, “Enhancing Agro- Industrial Wastewaters Depuration by Ozone Oxidation”, 8th IWA International Symposium on Waste Management Problems in Agro-Industries (Agro’2011) 22-24 June 2011, Cesme, Izmir, Turquia.

R.C. Martins, R. Quinta-Ferreira, “Gas-Liquid-Solid reactors for environment protection: Remediation of phenolic wastewaters by advanced oxidation processes (AOPs) at ambient conditions”, GLS10, 26-29 June, 2011, Braga, Portugal. Group Productivity

C. Matsinhe, M.R. Soares, M.J. Quina, R. Quinta-Ferreira, “Wastes biodegradability assessment during humification processes”, Proc. WASTES’2011- International Conference Wastes: Solutions, Treatments and Opportunities, Guimarães, 12-14 Setembro. 2011

I. Morais, I. Romão, M. Vinha Silva, L.M. Gando-Ferreira, “CO2 sequestration in ultrabasic rocks from NE Portugal: preliminary results”, VIII Congresso Ibérico de Geoquímica, September 24-28, Castelo Branco, Portugal. 2011

M.J. Quina, R.S. Pedro, L. Gando-Ferreira, R. Quinta-Ferreira, “Application of a straightforward methodology to estimate a national inventory of PCDD/PCDF release”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

I. Romão, L.M. Gando-Ferreira, I. Morais, M. Vinha, J. Fagerlund, R. Zevenhoven, “CO2 sequestration with Portuguese Serpentinite and Metaperidotite”, CleanAir 2011, July 5-8, Lisbon, Portugal. 2011

A.F. Rossi, R.C. Martins, N. Amaral-Silva, R. Quinta-Ferreira, “Environmental heterogeneous Fenton using ceria based solid catalysts: effect of the calcination temperature in the process efficiency”, GLS10, 26-29 June, 2011, Braga, Portugal.

N. Amaral-Silva, R.C. Martins, S. Castro-Silva, R.M. Quinta-Ferreira, “Optimization of the depuration of chemical industry wastewaters by ozonation for industrial application”, GLS10, 26-29 June, 2011, Braga, Portugal.

M.R. Soares, S. Andrade, R.C. Martins, M.J. Quina, R. Quinta-Ferreira, “Eggshell waste composting: experimental and statistical mixture design analysis”, AGRO’2011- 8th IWA International Symposium on Waste Management Problems in Agro-Industries, 22-24 June, Çesme, Turkey (2011).

M.R. Soares, C. Matsinhe, M.J. Quina, R. Quinta-Ferreira, “Studies on the recycling of calcium rich waste for producing high quality fertilizers”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

M.R. Soares, M. Peetri, A.P. Gomes, M.J. Quina, R. Quinta-Ferreira, “Composting of industrial potato-peel waste in self heating reactors: aeration influence”, ChemPor 2011, 11th International Chemical and Biological Engineering Conference, Lisbon, Portugal, September, 5-7, 2011.

Other national publications

C.S. Magalhães, A. Ribeiro, M.J. Quina, C. Cameira, M.R. Soares, “Tratamento e valorização agrícola da casca de ovo”, Revista das Ciências Agrárias, XXXIV, nº 2, 191-204, 2011.

Ph.D. thesis completed

Rui Carlos Cardoso Martins, (orientador: Professora Doutora Rosa Quinta Ferreira), “Advanced Oxidation Processes at Ambient Conditions for Liquid Effluents Depuration: Ozonation and Fenton Technologies”, Universidade de Coimbra, 2011.

Internationalization

- Cooperation with the University of Rovira I Virgili, Tarragona, Spain, in the ambit of an European research project - Cooperation with Prof. Ron Zevenhoven of Thermal and Flow Engineering Laboratory, ÅboAkademi University, Åbo/Turku, Finland, in the co-supervision of PhD studies of InêsRomão on dioxide sequestration by mineral carbonation process. -Cooperation with University AgostinhoNeto, Luanda, Angola, in the supervision of Master thesis in the domain of environmental engineering. -Cooperation with Prof. Matthias Wessling of Chemical Process Engineering chair of the Faculty of Mechanical of Engineering - Aachen University, Germany, in the area of separation of protein mixtures with ion-exchange hollow-fiber membranes. - Cooperation with Prof. Ron Zevenhoven of Thermal and Flow Engineering Laboratory, ÅboAkademi University, Åbo/Turku, Finland, in the co-supervision of PhD studies of InêsRomão on dioxide sequestration by mineral carbonation process. - Cooperation with Comisión de Investigaciones Científicas Prov. de Buenos Aires, Argentina, and Escuela de ciencias y Tecnología Universidad de San Martín, Argentina, in theambit of Eramus Doctoral Programe.

Strategic Project Adjustments

There are no significant deviations in regard to the strategic Project approved in 2011. The only aspect worth of mention is the later hiring of the new research technician collaborator due to the later arrival of the transfer from FCT. We will refer here that 6 new projects have already been approved to start in 2012, 2 being European projects (Aersus, FP7-SPACE and AAM, European Space Agency) and several of them being with external partners including one financed by QREN. Four new industrial contracts are already foreseen for 2012 (CUF SA, Dow, Pfizer and AQUA+TECH). Additionally, the dissemination activities will be intensified in 2012 with the set up of a programme of monthly scientific seminars and the organization of a research workshop at the end of the year. Moreover, it is expected an increase of services supply to outside customers, as well as the preparation of two short courses on the topic of laboratory analytical techniques.