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Science@Ifpen N° 27 Sustainable mobility | N ew energies | Responsible oil and gas Science@ifpen Issue 27 - December 2016 SPECIAL ISSUE Publications by young researchers This edition takes a 2016 Yves Chauvin thesis prize look back at key results obtained by young researchers, PhD students and post- doctoral researchers, who have contributed to IFP Energies nouvelles’ fundamental research. After a very full scientific career, I find it genuinely satisfying to note that this foundation is still full of life in order to provide new material for innovation. This also reflects the scientific vibrancy of our researchers, including highly committed supervisors and subject promoters, who are responsible for capitalizing on our results and maintaining fruitful relationships with our academic partners. It is also a special pleasure for me to congratulate Kim Larmier, winner of the 2016 Yves Chauvin Prize, for his exemplary demonstration of the predictive power of ab initio calculation, combined with The 2016 Yves Chauvin Prize has been allowing a predictive kinetic model to be micro-kinetic modeling, in an entirely awarded to Kim Larmier for his doctoral constructed. ground-breaking multiscale approach thesis* defended in 2015 at the Pierre linking the detailed small-scale description et Marie Curie University. His research These results were set out in No. 25 of of active catalytic sites and the performance has made it possible to understand and the scientific newsletter, Science@ifpen, of a bio-based petrochemical process. predict the properties of alumina-based published in July 2016. The search for a Grail so close to my heart catalysts used in the dehydration of a bio- has thus not only been passed on, but has based alcohol, isopropanol. The approach The same approach has also been applied already started to produce great results. used by Kim Larmier brought together to the dehydration of isopropanol on ab initio calculations, kinetic modeling alumino-silicates. The approach provided Our readers will also appreciate the wealth and experimental measurements to a very original method for determining the of other results presented in this edition, understand this issue from the scale of nature of the active site, with the synergic which meet the challenges of an IFPEN reactive molecules to that of a catalytic use of Brønsted and Lewis acids to which is striving, now more than ever, reactor. accelerate the reaction. These results are to forge the energy of our future. currently in press in the prestigious journal In the case of gamma-alumina, this Angewandte Chemie, International Edition. Hervé Toulhoat, approach helped, firstly, to identify the Executive Vice-President, nature of the active site (Lewis acidic *Thesis entitled “Isopropanol conversions on Scientific Management aluminum atoms), and secondly, to access alumina-based solids: a mixed experimental/ the detailed reaction mechanism, thus multiscale modeling approach” IFP Energies nouvelles (IFPEN) is a major research and training player in the fields of energy, transport and the environment. From research to industry, technological innovation is central to all its activities. Science@ifpen Issue 27 • December 2016 Complex reactions? Supercritical microfluidics to the rescue! Thesis by Bruno Pinho Da Silva* Propylene is a key chemical intermediate After the mix to be tested has been produced through catalyzed selec- injected into the chip, the temperature is tive hydrogenation of hydrocarbons increased at constant pressure until the (C3 fractiona). Studying the consequent boiling and dew points can be observed. reaction is complex as it is an extremely The procedure is repeated at different quick, triphasic (gas-liquid-solid) pressures to obtain the range within reaction. To better understand this which the mixture reaches its super- Microfluidic chip for determining supercritical reaction, studies aiming to improve the critical point. conditions (P, T). catalysts have been carried out in a single pellet string reactor, in supercritical In these operating conditions, studies phaseb. using a single pellet string reactor *Thesis entitled “Specific properties of super- have shown the intrinsic performances critical fluids for fast and exothermic reactive This requires precise knowledge of the of the catalyst and provided a better systems” thermodynamic conditions (P,T) at which understanding of the reaction system. the real hydrocarbons/hydrogen mixes Managing the gas/liquid mass transfer under study reach this supercritical state. was thus revealed as a key for the Appropriate operating conditions can productivity of the process. (1) B. Pinho, S. Girardon, F. Bazer-Bachi, G. Bergeot, S. Marre, C. Aymonier, Lab on a Chip 2014, 14 (19), then be set to guarantee the desired state 3843–3849. for the reactants within the reactor. This methodology, in addition to DOI: 10.1039/c4lc00505h being appropriate for other industrial During this thesis, an original methodology processes, has proven that the use of a (2) B. Pinho, S. Girardon, F. Bazer-Bachi, G. Bergeot, S. Marre, C. Aymonier, The Journal of Supercritical for determining the "supercritical point" microfluidic chip is a quick, precise and Fluids 2015. was successfully developed(1). It is based inexpensive means which can be used DOI: 10.1016/j.supflu.2015.04.016 on the use of a microfluidic device — for determining other types of physico- high pressure and high temperature chemical properties(2). — on a silica/alumina chip, allowing a - Mix of hydrocarbons composed of molecules containing thermodynamic data to be acquired three carbon atoms Scientific contact: quickly for a given reaction mixture. b - Monophase intermediary state between gas and liquid [email protected] Have we solved the mystery of the sedimentary “black boxes”? Thesis by Vincent Crombez* The hydrocarbons produced by the oil sedimentology and stratigraphy, as well industry come from source rocks, rocks as basin modeling. that are rich in organic matter. In contrast with the traditional view, it has recently This methodology, which has been been shown that these source rocks are developed and tested on the West extremely heterogeneous. It is therefore Canadian basin (Trias, Montney and necessary to implement new integrated Doig formations), has already provided approaches to meet the needs of the a robust model capable of rendering upstream oil sector. These approaches the architecture and heterogeneities aim to combine the characterization of this source rock(1, 2). These results have and modeling of such heterogeneities helped improve IFPEN's basin modeling (cf. figure) in order to better identify tools. the resources available for production. Various modeling and characterization aspects used New research areas include the in this work. A. Stratigraphic modeling of the distribution of This thesis, centered on marine small-scale study of the mechanisms organic matter. sedimentary basins, aimed to define governing the generation and expulsion B. Analysis of Rock Eval 6 to calibrate the model. and implement a multi-disciplinary of hydrocarbons from source rocks. C. Facies rich in organic matter. methodology from pore to basin scale, A more detailed description of these D. Organic particles. in order to characterize, conceptualize areas also allows us to envisage a better and model these source rocks. This has understanding of changes to the climate (1) V. Crombez, S. Rohais, F. Baudin, T. Euzen, accepted for Bulletin of Canadian Petroleum Geology. been made possible through the use and oceanic dynamics on a geological of thousands of both continuous and time scale(2). (2) V. Crombez, F. Baudin, S. Rohais, L. Riquier, representative data on source rocks. T. Euzen, S. Pauthier, B. Caron, N. Vaisblat, accepted for Marine and Petroleum Geology. In addition to the significant data collec- *Thesis entitled “Petrofacies, sedimentology tion and handling work, this workflow and stratigraphic architecture of rocks rich in Scientific contact: used know-how from geochemistry, organic matter” [email protected] Science@ifpen Issue 27 • December 2016 Urban Traffic: Green lights for eco-travel Thesis by Giovanni De Nunzio* Optimal adaptation of driving to urban successive sets of traffic lights. The traffic conditions could help reduce energy possible speed profiles are then consumption and polluting emissions, as approximated using tools derived from well as traffic jams. Several situations graph theory. Resolving this convex could therefore be improved, such as optimization problem should make it turning a succession of tri-colored traffic possible to find the most appropriate lights to green as soon as the vehicle speed profile. exchanges information with the control infrastructure to know in advance the This marginally sub-optimal method sequences of these signals. provides a response in around one second, versus one hour to calculate Being able to determine in real time the optimum speed using a traditional Example of journey calculated to avoid stopping at the instruction to be given to the driver approach. The simulations carried out five successive traffic lights. will help obtain the speed profile, thus also show fuel savings of around 20% avoiding stopping at the traffic lights, as well as an average reduction in journey while limiting the energy consumption time of around 4%. and travel time. (1) G. De Nunzio, C. Canudas de Wit, P. Moulin, It will be possible to use this calculation D. Di Domenico, International Journal of Robust This is non-linear and non-convex
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