Meetings & Events

Publishing Alliance

MRS publishes with Springer Nature

 

Corporate Partners

Fall 2008 Logo2008 MRS Fall Meeting & Exhibit

December 1-5, 2008 | Boston
Meeting Chairs:
 S. Ashok, Shenda M. Baker, Michael R. Fitzsimmons, Young-Chang Joo

Symposium W : Computational Materials Design via Multiscale Modeling

2008-12-01   Show All Abstracts

Symposium Organizers

Yue Qi General Motors R&D and Planning
H. Eliot Fang Sandia National Laboratories
Nick Reynolds Accelrys
Zi-Kui Liu The Pennsylvania State University
W1: New Approaches Toward Multiscale Matierals Design
Session Chairs
H. Eliot Fang
Yue Qi
Monday PM, December 01, 2008
Constitution B (Sheraton)

9:30 AM - **W1.1
Multiscale Modeling in Multilevel Materials Design.

David McDowell 1
1 School of Materials Science & Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States

Show Abstract

10:00 AM - **W1.2
The Prediction of Crystal Structure with Knowledge Methods as a Crucial Ingredient for Computational Materials Design.

Gerbrand Ceder 1 , Geoffroy Hautier 1 , Chris Fischer 1
1 , MIT, Cambridge, Massachusetts, United States

Show Abstract

10:30 AM - W1.3
From Molecular Grand-canonical Density Functional Theory towards the Rational Multiscale Design of Chemical Compounds from First Principles.

Anatole Lilienfeld 1
1 Multiscale Dynamic Material Modeling Department, Sandia National Laboratories, Albuquerque, New Mexico, United States

Show Abstract

10:45 AM - W1.4
Green's Function Molecular Dynamics: Applications to Tribology and Contact Mechanics.

Ling Ti Kong 1 , Carlos Campana 1 2 , Colin Denniston 1 , Martin Muser 1
1 Applied Mathematics, University of Western Ontario, London, Ontario, Canada, 2 , CANMET-Materials Technology Laboratory, Natural Resources Canada, Ottawa, Ontario, Canada

Show Abstract

11:00 AM - W1: Multi1
BREAK

11:30 AM - W1.5
Enhancing Molecular Dynamics to Capture Electronic Effects.

Normand Modine 1 , Reese Jones 1 , David Olmsted 1 , Jeremy Templeton 1 , Gregory Wagner 1 , Ryan Hatcher 2 , Matthew Beck 3
1 , Sandia National Laboratories, Albuquerque, New Mexico, United States, 2 , Lockheed Martin Advanced Technology Laboratories, Cherry Hill, New Jersey, United States, 3 , Vanderbilt University, Nashville, Tennessee, United States

Show Abstract

11:45 AM - W1.6
Coupled Quantum Mechanics and Finite-Element Simulations of Mechanical Properties of Defects.

Noam Bernstein 1 , Viacheslav Sorkin 2 , Ellad Tadmor 2 , Gabor Csanyi 3
1 Center for Computational Materials Science, Naval Research Laboratory, Washington, District of Columbia, United States, 2 Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, Minnesota, United States, 3 Engineering Laboratory, Cambridge University, Cambridge United Kingdom

Show Abstract

12:15 PM - W1.8
Phase-field Modeling of Reactive Fluid Flow with Solute Precipitation and Dissolution.

Zhijie Xu 1 , Paul Meakin 1
1 , Idaho National Lab, Idaho Falls, Idaho, United States

Show Abstract

12:30 PM - W1.9
Recursive Coarse-Grained Particle Method for Inhomogeneous Materials.

Takahide Nakamura 1 2 , Ryo Kobayashi 1 2 , Shuji Ogata 1 2
1 Department of Scientific and Engineering Simulation, Nagoya Institute of Technology, Nagoya Japan, 2 CREST, Japan Science and Technology Agency, Saitama Japan

Show Abstract

12:45 PM - W1.10
Computational Materials Design with the Configurational Forces Concept.

Otmar Kolednik 1 5 , Jozef Predan 2 , Narendra Simha 3 , Dieter Fischer 4 5
1 , Erich Schmid Institute of Materials Science, Austrian Academy of Sciences, Leoben Austria, 5 , Materials Center Leoben Forschung GmbH, Leoben Austria, 2 Faculty of Mechanical Engineering, University of Maribor, Maribor Slovenia, 3 Department of Orthopaedic Surgery, University of Minnesota, Minneapolis, Minnesota, United States, 4 Institute of Mechanics, Montanuniversität Leoben, Leoben Austria

Show Abstract

W2: Materials in Energy Applications
Session Chairs
H. Eliot Fang
Yue Qi
Monday PM, December 01, 2008
Constitution B (Sheraton)

2:30 PM - W2.1
Phase-Field Modeling of Intercalation Processes in Rechargeable Batteries.

Damian Burch 1 , Martin Bazant 2 1
1 Mathematics, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Mechanical Engineering, Stanford University, Stanford, California, United States

Show Abstract

2:45 PM - W2.2
Simulations Lithium Intercalation into a LixFePO4 Battery Electrode During Recharging with Kinetic Monte Carlo Method.

Celine Hin 1 , W. Craig Carter 1 , Yet Chiang 1
1 Materials Science and Engineering , MIT, Cambridge, Massachusetts, United States

Show Abstract

3:00 PM - **W2.3
Thermoelectric Materials by Design.

Jihui Yang 1
1 Materials and Processes Lab, GM R&D Center, Warren, Michigan, United States

Show Abstract

3:30 PM - W2.4
A General Strategy For Screening Hydrogen Purification Membranes by Modeling Amorphous Metals.

Shiqiang Hao 1 , David Sholl 2
1 Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania, United States, 2 School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States

Show Abstract

3:45 PM - W2.5
Metal Decorated Periodic Mesoporous Organosilicas (PMOs) for Hydrogen Storage.

Liping Huang 1 2 3 , Erik Santiso 1 4 , Keith Gubbins 1 , Marco Buongiorno Nardelli 2 5
1 Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina, United States, 2 Physics, North Carolina State University, Raleigh, North Carolina, United States, 3 Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York, United States, 4 Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 5 CSMD, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

Show Abstract

4:00 PM - W2: Engy1
BREAK

4:30 PM - **W2.6
Multi-scale Simulation Approach for Designing New Polymeric Materials in Fuel Cell Technology.

Seung Soon Jang 1
1 Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States

Show Abstract

5:00 PM - W2.7
Energetics and Electronic Properties of TiO2 Nanotubes by DFT Calculations.

Jian-jie Liang 1 , Alexander Goldberg 1 , Mathew Halls 1 , Paul Kung 1
1 , Accelrys Inc, San Diego, California, United States

Show Abstract

5:15 PM - W2.8
Toward the Nanoscale Design of Catalysts for Fuel Cells: A Computational Approach.

Guofeng Wang 1
1 Department of Mechanical Engineering, Indiana University Purdue University Indianapolis, Indianapolis, Indiana, United States

Show Abstract

2008-12-02   Show All Abstracts

Symposium Organizers

Yue Qi General Motors R&D and Planning
H. Eliot Fang Sandia National Laboratories
Nick Reynolds Accelrys
Zi-Kui Liu The Pennsylvania State University
W3: Nano Technology & Devices
Session Chairs
Nick Reynolds
Guofeng Wang
Tuesday AM, December 02, 2008
Constitution B (Sheraton)

9:30 AM - **W3.1
First Principles-based Atomistic Modeling for the Synthesis and Structure of Silicon Nanocrystals Embedded in Silica.

Gyeong Hwang 1
1 Chemical Engineering, The University of Texas at Austin, Austin, Texas, United States

Show Abstract

10:00 AM - W3.2
Point Defects and Interfacial Phases in Si:HfO2 Heterojunctions: A First principles Study.

Chunguang Tang 1 , Rampi Ramprasad 1
1 , University of Connecticut, Storrs, Connecticut, United States

Show Abstract

10:30 AM - W3.4
Modeling Facet Nucleation and Growth of Hut Clusters on Ge/Si(001).

John Venables 1 2 , Michael McKay 3 , Jeff Drucker 1
1 Physics, Arizona State University, Tempe, Arizona, United States, 2 LCN, University College, London United Kingdom, 3 , Lawrence Semiconductor Research Laboratory, Inc., Tempe, Arizona, United States

Show Abstract

10:45 AM - W3.5
Modeling of Self-organized Pattern Formation on Semiconductor Surfaces under Ion Sputtering.

Kun-Dar Li 1 2 , Qiangmin Wei 1 , Lumin Wang 1 2
1 Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States, 2 Nuclear Engineering and Radiological Science, University of Michigan, Ann Arbor, Michigan, United States

Show Abstract

11:00 AM - W3: device
BREAK

11:30 AM - **W3.6
Working in Relativity: Material Application Development Through the Use of Molecular Modeling.

Nancy Iwamoto 1
1 , Honeywell Specialty Materials, Ramona, California, United States

Show Abstract

12:00 PM - W3.7
Multi-scale Simulation of Metal/metal Interfacial Degradation under High Electromagnetic Stress.

Douglas Irving 1 , Clifford Padgett 2 , Donald Brenner 1
1 Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina, United States, 2 Department of Chemistry and Physics, Armstrong-Atlantic State University, Savannah, Georgia, United States

Show Abstract

12:15 PM - W3.8
Terthiophene on ZnO Surfaces: First-principles Calculations and Experiments.

Guowen Peng 1 , Peerasak Paoprasert 2 , John Uhlrich 1 , Soonjoo Seo 2 , Padma Gopala 2 , Paul Evans 2 , Thomas Kuech 1 , Manos Mavrikakis 1
1 Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin, United States, 2 Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin, United States

Show Abstract

12:30 PM - W3.9
Effective Work Functions and Phase Equilibria of TaCxN1-x and Pt in Contact with HfO2 Through ab Initio Thermodynamics.

Hong Zhu 1 , Rampi Ramprasad 1
1 Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, Storrs, Connecticut, United States

Show Abstract

12:45 PM - W3.10
Multi-Scale Transport Calculations for Molecular Wires and Carbon Nanotubes.

Kenji Hirose 1 , Hiroyuki Ishii 2 , Nobuhiko Kobayashi 3
1 , NEC, Tsukuba Japan, 2 , AIST, Tsukuba Japan, 3 , Univ. of Tsukuba, Tsukuba Japan

Show Abstract

W4: Hetrogenous Materials
Session Chairs
Seung Soon Jang
Nick Reynolds
Tuesday PM, December 02, 2008
Constitution B (Sheraton)

2:30 PM - **W4.1
Computational Thermodynamics Based Design of Cermets for Long Term Microstructural Stability.

Shiun Ling 1 , Thirumalai Neeraj 1 , ChangMin Chun 1 , Rao Bangaru 1 , Zi-Kui Liu 2
1 Corporate Strategic Research, ExxonMobil Research & Engineering Co., Annandale, New Jersey, United States, 2 Department of Materials Science and Engineering, Pennsylvania State University, State College, Pennsylvania, United States

Show Abstract

3:00 PM - W4.2
Auxetic to Non-auxetic Transition in Porous Carbon Networks.

Vitor Coluci 1 , Pedro Autreto 2 , Douglas Galvao 2 , Ray Baughman 3
1 , Center for Higher Education on Technology, University of Campinas, Limeira, Sao Paulo, Brazil, 2 Applied Physics, State University of Campinas, Campinas, Sao Paulo, Brazil, 3 , Alan MacDiarmid Nanotech Institute, Richardson, Texas, United States

Show Abstract

3:15 PM - W4.3
Multiscale Modeling in Polymer Clay Nanocomposites for Simulations Based Design.

Dinesh Katti 1 , Kalpana Katti 1
1 Civil Engineering, North Dakota State University, Fargo, North Dakota, United States

Show Abstract

3:30 PM - W4.4
Interfacial Friction of Carbon Nanotubes in Diamond Matrix Nanocomposites.

Lili Li 1 , Zhenhai Xia 1 , William Curtin 2
1 Department of Mechanical Engineering, University of Akron, Akron, Ohio, United States, 2 Division of Engineering, Brown University, Providence, Rhode Island, United States

Show Abstract

3:45 PM - W4.5
To What Extent Can Current Interatomic Potentials Accurately Describe Grain Boundaries in Strontium Titanate?

Nicole Benedek 1 2 , Alvin Chua 2 , Christian Elsasser 3 , Adrian Sutton 2 , Mike Finnis 1 2
1 Materials, Imperial College London, London United Kingdom, 2 Physics, Imperial College London, London United Kingdom, 3 , Fraunhofer Institute for Mechanics of Materials, Freiburg Germany

Show Abstract

4:00 PM - W4 hetro
BREAK

W5: Polymer & Biomaterials
Session Chairs
Seung Soon Jang
Nick Reynolds
Tuesday PM, December 02, 2008
Constitution B (Sheraton)

4:30 PM - **W5.1
Investigation of Epoxy Molecular Structural Features for Increased Polymer Deviatoric Deformation.

Stephen Christensen 1
1 Phantom Works, Boeing, Seattle, Washington, United States

Show Abstract

5:00 PM - W5.2
Morphologies of Perfloroalkylethylacrylated Co-Oligomers and Water Dynamics at Their Interface.

Gokhan Kacar 1 , Alimet Sema Ozen 2 , Canan Atilgan 3
1 Materials Science and Engineering, Sabanci University, Istanbul Turkey, 2 Materials Science and Engineering, Sabanci University, Istanbul Turkey, 3 Materials Science and Engineering, Sabanci University, Istanbul Turkey

Show Abstract

5:15 PM - W5.3
Phase Transition and Morphology of Polydispersed ABA’ triblock copolymers - Determined by Continuous and Discrete Simulations.

Armand Soldera 1 , Yue Qi 2 , Weston Capehart 2
1 Chemistry, Universite de Sherbrooke, Sherbrooke, Quebec, Canada, 2 R&D, General Motors, Warren, Michigan, United States

Show Abstract

5:30 PM - W5.4
Forces Between Functionalized Silica Nanoparticles.

Ahmed Ismail 1 , Matthew Lane 2 , Michael Chandross 3 , Kelly Anderson 4 , Chris Lorenz 5 , Gary Grest 2
1 Performance Assessment and Decisions Analysis, Carlsbad Programs Group, Sandia National Laboratories, Carlsbad, New Mexico, United States, 2 Surface and Interface Sciences, Sandia National Laboratories, Albuquerque, New Mexico, United States, 3 Computational Materials Science and Engineering, Sandia National Laboratories, Albuquerque, New Mexico, United States, 4 Modeling and Simulation, Proctor and Gamble, Cincinnati, Ohio, United States, 5 Division of Engineering, King's College, London, London United Kingdom

Show Abstract

5:45 PM - W5.5
Computational Investigations of Assembly and Stabilization of RNA Nanoparticles.

Yaroslava Yingling 1 , Andrey Semichaevsky 1 , Abhishek Singh 1
1 Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina, United States

Show Abstract

W6: Poster Session I: Computational Material Design
Session Chairs
Wednesday AM, December 03, 2008
Exhibition Hall D (Hynes)

9:00 PM - W6.1
An efficient Method to Study Ordering in Low-symmetry Materials.

Tim Mueller 1 , Gerbrand Ceder 1
1 Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Show Abstract

9:00 PM - W6.10
Knowledge-based Approach to Gas Sorption in Glassy Polymers by Combining Experimental and Molecular Simulation Techniques.

Matthias Heuchel 1 , Ole Hoelck 2 3 , Martin Boehning 2 , Martin Siegert 1 , Dieter Hofmann 1
1 Center for Biomaterial Development, Institute of Polymer Research, GKSS Research Center, Teltow Germany, 2 , Federal Institute for Materials Research and Testing (BAM), Berlin Germany, 3 Micro Materials Center, Fraunhofer Institute for Reliability and Microintegration IZM, Berlin Germany

Show Abstract

9:00 PM - W6.11
Modeling Equilibrium Concentrations of Bjerrum and Molecular Point Defects and their Complexes in Ice Ih.

Maurice de Koning 1 , Alex Antonelli 1
1 Instituto de Física, Universidade Estadual de Campinas, Campinas Brazil

Show Abstract

9:00 PM - W6.12
Modeling of Memorial Effects in Spinodal Decomposition of a Binary Systems.

Nicolas Lecoq 1 , Helena Zapolsky 2 , Peter Galenko 3
1 Groupe de Physique des Materiaux, University of Rouen, Saint Etienne du Rouvray France, 2 Groupe de Physique des Matériaux, University of Rouen, Saint Etienne du Rouvray France, 3 Institue of Materials Physics in Space , German Aerospace Center, Cologne Germany

Show Abstract

9:00 PM - W6.13
Calculation of Protein Dielectric Response using Molecular Dynamics Simulations.

George Patargias 2 , Sarah Harris 2 , John Harding 1
2 Department of Physics and Astronomy, University of Leeds, Leeds United Kingdom, 1 Engineering Materials , Univ. of Sheffield , Sheffield United Kingdom

Show Abstract

9:00 PM - W6.14
Multiscale Computer Simulation of Tensile Failure in Polymer-Coated Silica Aerogels.

Brian Good 1
1 Materials and Structures Division, NASA GRC, Cleveland, Ohio, United States

Show Abstract

9:00 PM - W6.15
Computational Study on the Morphological Instability of a Nematic/Isotropic Interface in a Temperature Gradient.

Ezequiel Soule 1 2 , Nasser Abukhdeir 1 , Alejandro Rey 1
1 Chemical Engineering, Mcgill University, Montreal, Quebec, Canada, 2 INTEMA, University of Mar del Plata - CONICET, Mar del Plata, Buenos Aires, Argentina

Show Abstract

9:00 PM - W6.16
Exfoliation of a Layer of Platelets in Polymer Matrix: Effect of Entropic Constraints and Solvent Quality by a Monte Carlo Simulation.

Ras Pandey 1 , Barry Farmer 2
1 Physics and Astronomy, University of Southern Mississippi, Hattiesburg, Mississippi, United States, 2 , Air Force Research Laboratory, Dayton, Ohio, United States

Show Abstract

9:00 PM - W6.17
Phase-field Modelling of Partially Molten Grain Systems.

Frank Wendler 1 , Britta Nestler 1
1 Institute of Computational Engineering, Karlsruhe University of Applied Sciences, Karlsruhe Germany

Show Abstract

9:00 PM - W6.20
Ab-initio Molecular Dynamics Simulations of Polyaromatic Hydrocarbons with Palladium (II) Acetylacetonate.

Samir Mushrif 1 , Gilles Peslherbe 2 , Alejandro Rey 1
1 Chemical Engineering, McGill University, Montreal, Quebec, Canada, 2 Centre for Research in Molecular Modeling and Dept. of Chemistry & Biochemistry, Concordia University, Montreal, Quebec, Canada

Show Abstract

9:00 PM - W6.21
The Effect of Extensional Flow on the Phase Diagram and Orientational Structure of Carbonaceous Mesophase Mixtures.

Mojdeh Golmohammadi 1 , Alejandro Rey 1
1 , McGill University, Montreal, Quebec, Canada

Show Abstract

9:00 PM - W6.22
Design Active Nanostructures: Simulated Nanorockets Propelled by Catalytic Chemical Reactions.

Yunfeng Shi 1
1 Department of Materials Science and Engineering, North Carolina State Univ., Raleigh, North Carolina, United States

Show Abstract

9:00 PM - W6.23
The Design and Calculation of Photonic Bandgaps in Two-Dimensional Photonic Quasi-crystals by FDTD Simulation Method.

Jong-Bin Yeo 1 2 , Sang-Don Yun 1 , Hyun-Yong Lee 2
1 Department of Functional Nano Fine Chemicals, Chonnam National University, Gwangju Korea (the Republic of), 2 Faculty of Applied Chemical Engineering, Chonnam National University, Gwangju Korea (the Republic of)

Show Abstract

9:00 PM - W6.24
Structural and Electronic Properties of a Buckycatcher.

Marcelo Flores 1 , Fernando Sato 1 , Douglas Galvao 1
1 Department of Applied Physics, University of Campinas - UNICAMP , Campinas, Sao Paulo, Brazil

Show Abstract

9:00 PM - W6.25
Transmission and Refraction of Electromagnetic Waves in Transmission Lines, Photonic Crystals and Left Handed Materials: Localized States in the Photonic Gap.

John Vassiliou 1 , Kevin Creedon 1
1 Physics, Villanova University, Villanova, Pennsylvania, United States

Show Abstract

9:00 PM - W6.26
Amorphous SiO2/SiC Interface Defect Structure Generated with First-principles Molecular Dynamics Simulation.

Atsumi Miyashita 1 , Toshiharu Ohnuma 2 , Misako Iwasawa 2 , Hidekazu Tsuchida 2 , Masahito Yoshikawa 1
1 Quantum Beam Science Dirctirate, Japan Atomic Energy Agency, Takasaki, Gunma, Japan, 2 Materials Science Research Laboratory, Central Research Institute of Electric Power Industry, Komae, Tokyo, Japan

Show Abstract

9:00 PM - W6.29
Quasiparticle Properties of Semiconductors from GW-Wannier Method.

Xiaofeng Qian 1 , Nicola Marzari 1 , Paolo Umari 2
1 Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Theory at Elettra Group, CNR-INFM Democritos, Basovizza (Trieste) Italy

Show Abstract

9:00 PM - W6.30
Surface Stability and Electronic Structure of Hydrogen and Fluorine Terminated Diamond Surfaces: a First Principles Investigation.

Fatih Sen 1 , Yue Qi 2 , Ahmet Alpas 1
1 Department of Mechanical, Automotive and Materials Engineering, University of Windsor, Windsor, Ontario, Canada, 2 Materials and Process Lab, GM Research and Development Center MC 480-106-224, Mound Road, Warren, Michigan, United States

Show Abstract

9:00 PM - W6.31
A Molecular Dynamics Study of the Rotational Dynamics and Polymerization of C60 in C60-Cubane Crystals.

Vitor Coluci 1 , Fernando Sato 2 , Scheila Braga 2 , Munir Skaf 3 , Douglas Galvao 2
1 , Center for High Education on Technology, University of Campinas , Limeira, SP, Brazil, 2 , Applied Physics Department, Institute of Physics, University of Campinas, Campinas, SP, Brazil, 3 , Institute of Chemistry, University of Campinas , Campinas, SP, Brazil

Show Abstract

9:00 PM - W6.32
Adaptive Hybridization of Density-Functional Theory and Molecular Dynamics: Reaction of Pressurized Water Molecule Trapped in Between Nano-Structured Diamond and Silicon.

Shuji Ogata 1 2 , Yuya Abe 1 2 , Ryo Kobayashi 1 2
1 Department of Scientific and Engineering Simulation, Nagoya Institute of Technology, Nagoya Japan, 2 CREST, Japan Science and Technology Agency, Saitama Japan

Show Abstract

9:00 PM - W6.33
Accelerated Kinetic Monte Carlo Simulations of Vacancy-Mediated Arsenic Diffusion and Clustering in Silicon.

Brian Puchala 1 , Michael Falk 3 1 , Krishna Garikipati 2
1 Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States, 3 Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland, United States, 2 Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan, United States

Show Abstract

9:00 PM - W6.37
A First Principles Study of Si and Y Doping of HfO2.

Chunguang Tang 1 , Rampi Ramprasad 1
1 , University of Connecticut, Storrs, Connecticut, United States

Show Abstract

9:00 PM - W6.38
Heteroepitaxial Modeling on Strained Surfaces using a Mean Field Approach.

James DeGraffenreid 1 , Ramon Grima 3 , John Venables 1 2
1 Physics, Arizona State University, Tempe, Arizona, United States, 3 Systems Biology, University of Edinburgh, Edinburgh United Kingdom, 2 LCN, University College, London United Kingdom

Show Abstract

9:00 PM - W6.4
Phase Diagram of Silicon Using a DFT-based Neural Network Potential.

Oliviero Andreussi 1 , Jörg Behler 3 , Michele Parrinello 2
1 DMSE, MIT, Cambridge, Massachusetts, United States, 3 , Ruhr-Universität, Bochum Germany, 2 , ETH , Zürich Switzerland

Show Abstract

9:00 PM - W6.6
Renormalization Method for the Multiscale Modeling of Aperiodic Materials.

Vicenta Sanchez 1 , Chumin Wang 2
1 Departamento de Fisica, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, Mexico D.F. Mexico, 2 Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Mexico D.F. Mexico

Show Abstract

9:00 PM - W6.8
Adsorption in flexible metal organic framework materials : Molecular simulations compared to experiments

Aziz Ghoufi 1 , Nilton Rosenbach 1 , Fabrice Salles 1 , Philip Llewellyn 2 , Sandrine Bourrelly 2 , Christian Serre 3 , Gérard Férey 3 , Guillaume Maurin 1
1 UMR CNRS 5253 UM2, Institut Charles Gerhardt Montpellier, Montpellier France, 2 UMR CNRS 6264, Laboratoire Chimie Provence, Marseille France, 3 UMR CNRS 8637, Institut Lavoisier, Versailles France

Show Abstract

9:00 PM - W6.9
Mechanical Testing and Material Modeling of Thermoplastics:Polycarbonate, Polypropylene and Acrylonitrile-Butadiene-Styrene.

Jean-Luc Bouvard 1 , H. Brown 1 , Esteban Marin 1 , P. Wang 1 , Mark Horstemeyer 1
1 Center for Advanced Vehicular Systems, Mississippi State University, Starkville, Mississippi, United States

Show Abstract