Innovation and Exploration
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Ins#Tute for Advanced Computa#Onal Science
Instute for Advanced Computaonal Science Robert J. Harrison, Director [email protected] 1 What is IACS? • A muldisciplinary instute with a focus on computaonal and data science • $20M endowment to support 3 endowed chairs and operaons (~$13M) • 12 core faculty, 32 affiliate faculty, 100+ students with plans to grow to 16+ core and 150+ students • Newly renovated space – ~6000 sq. ., 17 faculty offices, 45 students • Vision and mission to excel, lead and serve • Educaon and research without walls 2 IACS Organizaonal Chart Vision Our vision is to be an internaonally recognized center in data and computaonal science, having vibrant muldisciplinary research and educaon programs, with broad leadership and benefit across Stony Brook and SUNY, and with demonstrated economic benefit to New York State. 4 IACS Faculty and Community Community • Benefing from our instuonal Community and intellectual leadership, educaon and training, shared resources, and online materials Affiliated Affiliated faculty & students • Collaborators and strategic partners • Have full access to IACS resources and student awards/fellowships Core faculty and students Core • Faculty have 50% appointment in IACS with MOU • Fundamentals and applicaons of computaonal science 5 IACS Core Faculty - I • Alan Calder (astro. phys.) Deputy Director • Barbara Chapman (comp.sci.) • Rezaul Chowdhury (comp. sci.) • Marivi Fernández-Serra (cond. ma.) 6 IACS Core Faculty - II • Robert J. Harrison (chemistry) Director • Predrag KrsBć • Xiangmin Jiao (app. math.) • Marat Khairoutdinov (atmos. sci.) 7 IACS Core Faculty - III • Artem Oganov (materials) • Ma Reuter (math/chem. phys.) • Arnout van de Rijt (sociology) 8 IACS Research Themes Numerics and algorithms: Numerics and Jiao, Chowdhury, Harrison, (all) algorithms Materials and chemistry by design: Producvity Materials and Fernández-Serra, Oganov, KrsBć, and chemistry by Harrison, Reuter performance design Interdisciplinary faculty in Social sciences and humanies: foundaons and van de Rijt (and affiliates) applicaons of computaonal science Physical, env. -
X-Ray Diffraction & Elemental Analysis Welcome
X-ray Diff raction & Elemental Analysis Featured Rigaku Journal Article 2 Welcome X-ray thin-fi lm measurement techniques VII. (Pole fi gure All of us who put The Bridge together wish our readers a happy holiday period as we end measurement) one year and begin another. In 2014 we will be adding some interesting new features to The Bridge that should be useful from a training and educational perspective. The AZX400 Sequential 2 This particular issue has a number of articles concerning thin fi lms, both their production WDXRF Spectrometer and their properties. The use of thin fi lms continues to play a big part in the advancement AZX400 Application Report of new materials and The Bridge is committed to highlighting areas involving thin fi lm Analysis of MTJ structures technology in our overall mission of keeping abreast of advances in materials analysis. Featured Application Note 3 Enjoy the newsletter. Chemical Bath for Copper Foil Surface Treatment A bridge is often used to symbolize a connection or link between two places, and thus we felt The Bridge would be the perfect name for our eNewsletter, as we hope that it will act Rigaku Conferences 4 as a vehicle for the transmission of ideas and information between Rigaku and interested readers around the world. Supermini200 Spectrometer 5 BioSAXS-1000 6 Customer in the Spotlight 6 The fi rst BioSAXS-1000, The University of Texas Medical And a bridge is a two-way Branch at Galveston, UTMB structure, a concept that we will keep in mind as we not The Adventures of Captain Nano 7 only provide information about Rigaku, but also report Scientifi c Book Review 8 on interesting research and the associated laboratories Training Classes 9 around the world, publish technical book reviews that might help our readers in Recent Scientifi c 10 Papers of Interest their work, and highlight general news topics that are of interest to many Material Analysis in the News 11 people involved in materials analysis. -
Title: Unexpected Stable Stoichiometries of Sodium Chlorides
Title: Unexpected stable stoichiometries of sodium chlorides Authors: Weiwei Zhang1, 2, *, Artem R. Oganov2, 3, 4*, Alexander F. Goncharov5,6, Qiang Zhu2, Salah Eddine Boulfelfel2, Andriy O. Lyakhov2, Elissaios Stavrou5, Maddury Somayazulu5, Vitali B. Prakapenka7, Zuzana Konôpková8 Affiliations: 1 Department of Applied Physics, China Agricultural University, Beijing, 100080, China. 2Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, U.S.A. 3Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny city, Moscow Region, 141700, Russia 4School of Materials Science, Northwestern Polytechnical University, Xi'an,710072, China 5Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, D.C. 20015, U.S.A. 6Center for Energy Matter in Extreme Environments and Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, 350 Shushanghu Road, Hefei, Anhui 230031, China 7Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, U.S.A. 8Photon Science DESY, D-22607 Hamburg, Germany *To whom correspondence should be addressed. E-mail: [email protected], [email protected]. Abstract: Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance, and B1-type crystal structure. Here, by combining theoretical predictions and diamond anvil cell experiments we show that new materials with different stoichiometries emerge at pressure as low as 20 GPa. Compounds such us Na3Cl, Na2Cl, Na3Cl2, NaCl3 and NaCl7 are theoretically stable and have unusual bonding and electronic properties. -
Reinforcement of Natural Rubber Latex Using Jute Carboxycellulose Nanofibers Extracted Using Nitro-Oxidation Method
nanomaterials Article Reinforcement of Natural Rubber Latex Using Jute Carboxycellulose Nanofibers Extracted Using Nitro-Oxidation Method Sunil K. Sharma 1 , Priyanka R. Sharma 1,* , Simon Lin 1, Hui Chen 1, Ken Johnson 1, Ruifu Wang 1, William Borges 2, Chengbo Zhan 1 and Benjamin S. Hsiao 1,* 1 Department of Chemistry, Stony Brook University, Stony Brook, NY 11794-3400, USA; [email protected] (S.K.S.); [email protected] (S.L.); [email protected] (H.C.); [email protected] (K.J.); [email protected] (R.W.); [email protected] (C.Z.) 2 Roslyn High School, Roslyn, NY 11576, USA; [email protected] * Correspondence: [email protected] (P.R.S.); [email protected] (B.S.H.); Tel.: +1-631-5423506 (P.R.S.); +1-631-6327793 (B.S.H.) Received: 28 February 2020; Accepted: 29 March 2020; Published: 8 April 2020 Abstract: Synthetic rubber produced from nonrenewable fossil fuel requires high energy costs and is dependent on the presumed unstable petroleum price. Natural rubber latex (NRL) is one of the major alternative sustainable rubber sources since it is derived from the plant ‘Hevea brasiliensis’. Our study focuses on integrating sustainably processed carboxycellulose nanofibers from untreated jute biomass into NRL to enhance the mechanical strength of the material for various applications. The carboxycellulose nanofibers (NOCNF) having carboxyl content of 0.94 mmol/g was prepared and integrated into its nonionic form (–COONa) for its higher dispersion in water to increase the interfacial interaction between NRL and NOCNF. Transmission electron microscopy (TEM) and atomic force microscopy (AFM) analyses of NOCNF showed the average dimensions of nanofibers were length (L) = 524 203 nm, diameter (D) 7 2 nm and thickness 2.9 nm. -
'Forbidden' Chemistry 11 February 2016
Scientists gain insights into 'forbidden' chemistry 11 February 2016 "We showed how the insights gained in the present study can be used to rationalize the stability of recently discovered high-pressure compounds," say the authors in their paper. In a previous experiment, Oganov and his colleagues discovered several 'forbidden' compounds- Na3Cl, NaCl3, NaCl7,and even Na3Cl2. These compounds are only stable under extreme pressure (approximately 200,000 atmospheres) and they decompose under normal conditions on Earth. However, understanding how new compounds become stable under high pressure is of utmost importance for planetary science. The structures of 'textbook' NaCl (left) and 'forbidden' A3Y (A=Li, Na, K; Y= Cl, Br) (right) are shown. Credit: The principle that explains the unusual ratio of Na MIPT press office and Cl atoms in 'forbidden' compounds is that the number of interactions between Na and Cl atoms increases while interactions between sodium atoms break down. Gabriele Saleh, a research fellow at MIPT, and Prof. Artem Oganov, a Laboratory Supervisor at The interactions between neighbouring atoms in a MIPT and Professor at the Skolkovo Institute of crystal are responsible for the structure and Science and Technology (Skoltech), have properties of the crystal (remember carbon and discovered what causes the stability of various graphite). compounds that are not commonly found in 'textbook' chemistry. Upon formation of these 'forbidden compounds', new Na-Cl interactions are formed at the expenses The reorganisation of the chemical interactions of Na-Na metallic bonds. The competition between results in the stability of the 'new' structure of the these two bonding types, influenced by pressure, compounds. -
March 14-18 Baltimore, MD
March 14‐18 Baltimore, MD Division of Polymer Physics SPECIAL ACTIVITIES AND EVENTS DPOLY SHORT COURSE Polymer Nanocomposites: Challenges and Opportunities Saturday, Sunday, March 12-13 DPOLY RECEPTION Sunday, March 13, 5:00PM – 8:00PM The Pratt Street Ale House, 206 W Pratt St, Baltimore, MD 21201 DPOLY AWARDS SYMPOSIA Polymer Physics Prize Symposium – Prize sponsored by Dow Chemical Session E4: Tuesday, March 15, 8:00AM – 11:00AM; Room: Ballroom IV Anna Balazs: Designing "Materials that Compute" - Exploiting the Properties of Self-Oscillating Polymer Gels Padden Prize Symposium – Prize sponsored by University of Akron Session F38: Tuesday, March 15, 11:15AM – 1:15PM; Room: 341 Selected Gradute Students Talks Dillon Medal Symposium – Prize sponsored by Elsevier, publisher of Polymer Session H4: Tuesday, March 15, 2:30PM – 5:30PM; Room: Ballroom IV Thomas Epps: Tapered Block Copolymers: Tuning Self-Assembly and Properties by Manipulating Monomer Segment Distributions DPOLY GRADUATE STUDENT LUNCH WITH EXPERTS Tuesday, March 15, 12:30PM - 2:00PM. (Free Registration) Graduate students enjoy complimentary box-lunch while participating in an informal and stimulating discussion with experts. This year’s DPOLY team of experts includes: Professor Rachel A. Segalman, University of California, Santa Barbara Expertise: Molecular structure and self-assembly of polymers Dr. Pieter J. in 't Veld, BASF Expertise: Computational polymer physics in industry Free Registration will be on a first-come, first-served basis. Participation is limited to eight students per topic. Sign-up will open Sunday, March 13 at 3:00PM, near the APS Registration Desk in Hall D. DPOLY BUSINESS MEETING Tuesday, March 15, 2016; 5:45PM - 6:45PM; Room: 336 DPOLY NSF QUESTION AND ANSWER SESSION Tuesday, March 15, 2016; 6:45PM - 7:30PM; Room: 336 INDUSTRY DAY Wednesday, March 16; sponsored by DPOLY, FIAP DPOLY POSTER SESSION Wednesday, March 16, 11:00AM - 2:30PM Exhibit Hall A Poster Awards: 2:00 PM DPOLY poster awards are sponsored by Journal of Polymer Science: Polymer Physics. -
Superconductivity and Unexpected Chemistry of Germanium Hydrides Under Pressure
Superconductivity and unexpected chemistry of germanium hydrides under pressure 1 1, 2, 3, 4, 1 1 M. Mahdi Davari Esfahani, Artem R. Oganov, ∗ Haiyang Niu, and Jin Zhang 1Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, NY 11794-2100, USA 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel St., Moscow 143026, Russia 3Department of Problems of Physics and Energetics, Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region 141700, Russia 4International Center for Materials Design, Northwestern Polytechnical University, Xi’an,710072, China (Dated: August 13, 2021) Following the idea that hydrogen-rich compounds might be high-Tc superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high Tc = 203 K, ab initio evolutionary algorithm for crystal structure prediction was employed to find stable germanium hydrides. In addition to the earlier structure of germane with space group Ama2, we propose a new C2/m structure, which is energetically more favorable at pressures above 278 GPa (with inclusion of zero point energy). Our calculations indicate metallicity of the new C2/m phase of germane with Tc = 67 K at 280 GPa. Germane is found to exhibit thermodynamic instability to decomposition to hydrogen and the new compound Ge3H11 at pressures above 300 GPa. Ge3H11 with space group I4¯m2 is found to become stable at above 285 GPa with Tc = 43 K. We find that the pressure-induced phase stability of germanium hydrides is distinct from its analogous isoelectronic systems, e.g., Si-hydrides and Sn-hydrides. -
Nils Chr. Stenseth, Dr. Philos
1 Nils Chr. Stenseth, Dr. philos. Professor of Ecology and Evolution, University of Oslo, Norway Past President, Norwegian Academy of Science and Letter; Foreign member of US, French, Russian Academy of Science, and others www.mn.uio.no/cees/stenseth Areas of focus: Evolutionary biology Theoretical biology (ecology and evolution) Statistical modelling of time-space data (specifically time-series data) Effects of climate variation on ecological and evolutionary processes Disease modelling e.g. of plague (past and present), dengue, hanta and COVID-19 Positions Held includes Professor & Strategic Advisor at the Faculty of Mathematics and Natural Sciences, Univ. of Oslo 2018- Founding Chair of the Centre for Ecological and Evolutionary Synthesis (CEES), Univ. of Oslo 2007-2018 Research Professor of Ecology and Evolution, University of Oslo 2004- Professor of Zoology, University of Oslo 1990-2003 Professor of Population Dynamics, University of Oslo (until 1985 as Ass. Prof) 1980-1989 Associate Professor of Ecology, University of Lund, Sweden 1979-1982 Research Associate, University of Oslo 1975-1978 Education Dr. philos. University of Oslo, Norway. Thesis title; “Theoretical studies on fluctuating 1978 populations” (thesis defended on 04.03.1978) Cand. Mag. University of Oslo, Norway (Biology, Zoology, Mathematics, Statistics, Computer 1972 Science, Chemistry) Scientific Roles and Responsibilities includes Advisor to the Eötvös Loránd Research Network of the Hungarian Academy of Sciences (since 2019) Advisor to the Dean of Mathematics -
Quantum Crystallography: Current Developments and Future
DOI:10.1002/chem.201705952 Concept & Physical Chemistry Quantum Crystallography:CurrentDevelopments and Future Perspectives Alessandro Genoni,*[a] Lukas Bucˇinsky´,[b] NicolasClaiser,[c] JuliaContreras-García,[d] Birger Dittrich,[e] PaulinaM.Dominiak,[f] Enrique Espinosa,[c] Carlo Gatti,[g] Paolo Giannozzi,[h] Jean-Michel Gillet,[i] Dylan Jayatilaka,[j] Piero Macchi,[k] AndersØ.Madsen,[l] Lou Massa,[m] ChØrifF.Matta,[n] Kenneth M. Merz,Jr. ,[o] Philip N. H. Nakashima,[p] Holger Ott,[q] Ulf Ryde,[r] Karlheinz Schwarz,[s] Marek Sierka,[t] and SimonGrabowsky*[u] Chem. Eur.J.2018, 24,10881 –10905 10881 2018 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim Concept Abstract: Crystallographyand quantum mechanics have Nevertheless, many other active andemerging research always been tightly connected because reliable quantum areas involving quantum mechanics andscattering experi- mechanical models are neededtodetermine crystal struc- ments are not covered by the originaldefinition although tures. Due to this natural synergy,nowadays accurate distri- they enable to observeand explain quantum phenomenaas butions of electrons in space can be obtained from diffrac- accurately and successfully as theoriginalstrategies. There- tion and scattering experiments.Inthe original definition of fore, we give an overview over current research that is relat- quantum crystallography (QCr) given by Massa,Karle and ed to abroader notion of QCr,and discuss optionshow QCr Huang, direct extraction of wavefunctions or density matri- can evolve to become acomplete and independent domain ces from measured intensities of reflectionsor, conversely, of natural sciences. The goal of this paper is to initiate dis- ad hoc quantum mechanical calculations to enhancethe ac- cussionsaround QCr,but not to find afinal definition of the curacy of the crystallographic refinement are implicated. -
Journal of Undergraduate Chemical Engineering Research (JUCER
Volume VII May 2018 FAR BEYOND CME Kennewick man Journal of Undergraduate Chemical Engineering Research (JUCER) https://you.stonybrook.edu/jucer Stony Brook University Department of Materials Science and Chemical Engineering Engineering 208 Stony Brook, NY 11794 Phone: (631) 632-6269 [email protected] Cover Art (1st row/2nd row, left to right): SEM images captured using RBSD of PS with 0.15% surfactant at 1000x magnification (see page 46) Model of PMP polymer adhesion and substrate surface diffusion diminishment effects (see page 21) A half lumen composed of gelatin with a fibrin coating (see page 50) Optical microscopy of 5 weight% parallel printed sample (see page 35) SEM image of nitro-oxidized agave fibers suspended in 500 ppm of Pb water (see page 64) TEM image of 20/80/15 EVA/PP/GNP blend (see page 40) TEM image of Au-Ag nanoparticles (see page 13) Light microscopy picture (100X) of collagenous membrane with pollution (see page 8) JUCER is an annual publication by the Chemical and Molecular Engineering Program at the State University of New York at Stony Brook. ISSN: 2373-4221 Author Inquiries: For inquiries relating to the submission of articles, please contact Miriam Rafailovich [[email protected]] JUCER 2018 logo suite designed by Jessica Hofflich 2 Staff Editors Jessica Hofflich Justin Cheung Jenna Mallon Timothy Hart Arthur Ronne Arthur Rozario Advisors Miriam Rafailovich Yuval Shmueli Faculty Advisor Graduate Advisor 3 A Letter From the Editors We, the editorial board, are proud and honored to present the latest edition of the Journal of Un- dergraduate Chemical Engineering Research (JUCER). -
EGU2010-484, 2010 EGU General Assembly 2010 © Author(S) 2009
Geophysical Research Abstracts Vol. 12, EGU2010-484, 2010 EGU General Assembly 2010 © Author(s) 2009 Iron Silicides at the Earth’s inner core conditions Feiwu Zhang (1) and Artem Oganov (2,3) (1) Curtin University of Technology, Nanochemistry Research Institute, Perth, Australia ([email protected], +61-(0)8-9266-4699), (2) Department of Geosciences, Department of Physics and Astronomy, and New York Center for Computational Sciences, Stony Brook University, Stony Brook, NY 11794-2100, USA. ([email protected]), (3) Geology Department, Moscow State University, 119992 Moscow, Russia. The Earth’s core plays a fundamental role in the evolution of our planet. It has liquid outer and solid inner regions, and it is accepted that the inner core is formed as a result of cooling and crystallization of the outer core. It is expected to contain around 10 wt % light elements (S, Si, O, possibly C, H, etc.) alloyed with Fe and Ni. Very little is known about these alloys at pressures and temperatures of the core. Silicon has been proposed to be a major alloying light element in the Earth’s core based on its cosmochemical abundance, the solubility in liquid Fe at high pressures and temperatures and the thermoelastic properties in Fe-Si alloys. Studying the phase relations and the stabilities of the Fe silicides at the Earth’s inner core conditions is thus essential for our understanding of Earth’s core. Using the evolutionary crystal structure prediction methodology, we could investigate Fe-Si compounds at pressures of up to 400 GPa, i.e. covering the pressure range of the Earth’s core. -
DPOLY Meeting Program
Session A5. DPOLY: Simulations of the Structure and Session A18. DPOLY: Biopolymers. Dynamics of Polymers. Monday morning, 08:00, Room 307-308, Washington State Monday morning, 08:00, Room 602-603, Washington State Convention Center Convention Center Chair: David Martin, University of Michigan. Chair: Sharon Glotzer, National Institute of Standards and Technology. 08:00 A18.001 Exploring Heterogeneities in Actin Networks 08:00 A5.001 Hierarchical modeling of rheological and adhesion properties of Margaret Gardel, Megan T. Valentine, Michael Nikolaides (Harvard University), polymers John C. Crocker (California Institute of Technology), Andreas R. Bausch, David A. Doros Theodorou (Department of Chemical Engineering, University of Patras and Weitz (Harvard University) ICE/HT-FORTH, Patras, Greece and Institute of Physical Chemistry, NRCPS 08:12 A18.002 Mechanical Properties Of Entangled And Crosslinked Actin "Demokritos", 15310 Athens, GREECE) Solutions 08:36 A5.002 Molecular Simulations of Nanoscale Systems with Application to Alois Popp (Physicsamp; DEAS, Harvard University), Guenther Gerisch (Max- Nanopatterning Planck- Institut fuer Biochemie, Martinried (Germany)), Erich Sackmann Juan J. de Pablo (Department of Chemical Engineering, University of Wisconsin, (Technische Universitaet Muenchen, Garching (Germany)), Erwin Frey (Physics Madison) Dept., Harvard University) 09:12 A5.003 Interfacial fracture in polymer adhesives 08:24 A18.003 Effect of Hydrophobic Modification Methods on the Gelation and Mark Stevens (Sandia National Laboratories)