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2014 MRS Fall Meeting Logo2014 MRS Fall Meeting & Exhibit

November 30-December 5, 2014 | Boston
Meeting Chairs: Husam N. Alshareef, Amit Goyal, Gerardo Morell, José A. Varela, In Kyeong Yoo

Symposium NN : Mathematical and Computational Aspects of Materials Science

2014-12-01   Show All Abstracts

Symposium Organizers

Carme Calderer, University of Minnesota
Robert Lipton, Louisiana State University
Dio Margetis, University of Maryland
Felix Otto, Max Planck Institute for Mathematics

Symposium Support

National Science Foundation
Society for Industrial and Applied Mathematics
NN2: Quantification of Multiscale Phenomena in Materials
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Monday PM, December 01, 2014
Hynes, Level 1, Room 102

2:30 AM - NN2.01
Mesoscale to Molecular Model for Particle Mediated Crystal Growth

Maria Sushko 1 Greg Schenter 1 Jaehun Chun 1 Kevin Rosso 1 Chris Mundy 1 Jim De Yoreo 1

1Pacific Northwest National Laboratory Richland USA

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2:45 AM - NN2.02
Physics of Local Crystallography: Phases, Symmetries, and Defects from the Bottom Up

Alexei Belianinov 1 Qian He 1 Albina Borisevich 1 Stephen Jesse 1 Sergei Kalinin 1

1Oak Ridge National Lab Oak Ridge USA

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3:00 AM - NN2.03
First Principles Simulations of Objective Structures

Amartya Sankar Banerjee 1 Ryan S Elliott 1 Richard D James 1

1University of Minnesota, Minneapolis Minneapolis USA

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3:15 AM - *NN2.04
Why is NiTi the Best Shape Memory Alloy (and How to Make a Better One)?

Richard James 1 Xian Chen 1 Yintao Song 1

1University of Minnesota Minneapolis USA

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3:45 AM - NN2
BREAK

4:15 AM - NN2.05
Modeling Active Liquid Crystals and Applications to Complex Biological Systems

Qi Wang 1 2 Xiaogang Yang 2

1University of South Carolina Irmo USA2Beijing Computational Science Research Center Beijing China

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4:30 AM - *NN2.06
Hyper-QC: A Method to Coarse-Grain Space and Accelerate Time

Mitchell Luskin 1

1University of Minnesota Edina USA

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5:00 AM - NN2.07
Optimization-Based Coupling of Nonlocal and Local Diffusion Models

Marta D'Elia 1 Pavel Bochev 1

1Sandia National Labs Albuquerque USA

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5:15 AM - NN2.08
Brownian Motion in a Rayleigh Gas Confined in a Slit Pore (A Generalized Langevin Equation Approach)

Changho Kim 1 George Karniadakis 1

1Brown University Providence USA

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5:30 AM - NN2.09
A Parallel Implicit Implementation of Smoothed Particle Hydrodynamics for Electrokinetic Applications

Kyungjoo Kim 2 Martin Maxey 3 Wenxiao Pan 1 Michael Parks 2 Mauro Perego 2 Nathaniel Trask 3 Christopher Siefert 2

1Pacific Northwest National Laboratory Richland USA2Sandia National Laboratories Albuquerque USA3Brown University Providence USA

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5:45 AM - NN2.10
A Mathematical Description of Size Effects in Phonon Transport by Asymptotic Solution of the Boltzmann Equation

Jean-Philippe Peraud 1 Nicolas Hadjiconstantinou 1

1Massachusetts Institute of Technology Cambridge USA

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NN3: Poster Session I: Mathematical Models and Computational Methods for Materials
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Monday PM, December 01, 2014
Hynes, Level 1, Hall B

9:00 AM - NN3.02
Toward Electron-Phonon Self-Energy in the KKR Formalism

Carsten Eberhard Mahr 1 Christian Heiliger 1

1Justus Liebig University Giessen Giessen Germany

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9:00 AM - NN3.03
Application of Bogoliubov-de Gennes Equations to Vortices in Hubbard Superconductors

Chumin Wang 1 Cesar G. Galvan 1 Luis A. Perez 2

1Universidad Nacional Autonoma de Mexico Mexico D.F. Mexico2Universidad Nacional Autonoma de Mexico Mexico City Mexico

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9:00 AM - NN3.04
2D and 3D Acoustic Metamaterials Using Space Coil Design

Santosh Kumar Maurya 1 Manu Sahay 1 Rohit Singh Solanki 1 Shobha Shukla 1 Sumit Saxena 1

1Indian Institute of Technology Bombay Mumbai India

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9:00 AM - NN3.05
Quantum Dot Formation via the Topological Instabilities of the Epitaxially Strained Thin Films

Aytac Celik 1 Mert Yigit Sengul 1 Sanam Haddadian 2 Tarik Omer Ogurtani 2 Ersin Emre Oren 1 3

1TOBB University of Economics and Technology Ankara Turkey2Middle East Technical University Ankara Turkey3TOBB University of Economics and Technology Ankara Turkey

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9:00 AM - NN3.06
Wavelet-Based Reconstruction for Multiresolution Modeling of Polymer Solutions and Self-Assembled Monolayers

Carl Simon Adorf 1 2 Animesh Agarwal 3 Christopher R. Iacovella 4 Ahmed E. Ismail 1 2

1RWTH Aachen Univ. Aachen Germany2RWTH Aachen University Aachen Germany3Freie Universitamp;#228;t Berlin Berlin Germany4Vanderbilt University Nashville USA

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9:00 AM - NN3.07
Confinement Effect on Bulk and Surface States of Single-Crystal Bismuth Nanowires

Shiang Fang 1 Bertrand I. Halperin 1 Efthimios Kaxiras 1

1Harvard University Cambridge USA

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9:00 AM - NN3.08
Kinetic Monte Carlo Enabled Modeling of Diffusion Assisted Plastic Deformation

James Martino 1

1Northeastern University Boston USA

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9:00 AM - NN3.09
Swimming and Energy Dissipation Enhancement Induced by the Rostrum of the Paddlefish (Polyodon Spathula): A Multiphysics, Fluid-Structure Interaction Analysis

Guillermo Riveros 1 Reena Patel 1 Jan Hoover 1

1ERDC Vicksburg USA

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9:00 AM - NN3.10
Scaffold Architecture and Properties for Osteoblasts Cell Culture: An Optimization Model and Application by Genetic Algorithm

Maraolina Dominguez Diaz 1 Marco Antonio Cruz-Chavez 1

1Universidad Autamp;#243;noma del Estado de Morelos Cuernavaca Mexico

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9:00 AM - NN3.11
A Simple Polarizable Model for the Simulation of FCC Metals at Biological Interfaces

Hadi Ramezani-Dakhel 1 Isidro Lorenzo Geada 2 Marialore Sulpizi 2 Hendrik Heinz 1

1University of Akron Akron USA2Johannes Gutenberg Universitat Mainz Germany

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9:00 AM - NN3.12
Spontaneous Evolution of Anisotropy in Solid Nucleus during Solidification of Iron: Million-Atom Molecular Dynamics Simulation Performed on Graphic Processing Unit

Yasushi Shibuta 1 Kanae Oguchi 1 Munekazu Ohno 2

1The University of Tokyo Tokyo Japan2Hokkaido University Sapporo Japan

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9:00 AM - NN3.14
Computational Approach to Design Materials for Gas Storage and Separation

Rodion Belosludov 1 Oleg S. Subbotin 2 Ravil K Zhdanov 2 Vladimir R. Belosludov 2 Yoshiyuki Kawazoe 3 4

1Institute for Materials Research Sendai Japan2Nikolaev Institute of Inorganic Chemistry, SB RAS Novosibirsk Russian Federation3New Industry Hatchery Center, Tohoku University Sendai Russian Federation4Kutateladze Institute of Thermophysics, SB RAS Novosibirsk Russian Federation

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9:00 AM - NN3.16
Continuum Dislocation Dynamics (CDD): Properties of a Novel Field Theory of Crystal Plasticity

Peter Gumbsch 1 2 Doyl Dickel 1 Severin Schmitt 1 Daniel Weygand 1 Katrin Schulz 1

1KIT Karlsruhe Germany2Fraunhofer IWM Freiburg Germany

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9:00 AM - NN3.17
MD Simulation of Protein and Carbon Nanotube Interface: A Binding Perspective

Bhushan V Dharmadhikari 2 Yunfeng K Jiang 3 Prabir K Patra 1

1University of Bridgeport Bridgeport USA2University of Bridgeport Bridgeport USA3University of Bridgeport Bridgeport USA

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9:00 AM - NN3
Moved from NN3.15 to NN8.23

Show Abstract

9:00 AM - NN3
moved from NN3.01 to NN8.22

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NN1: Stability, Evolution, and Microstructure
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Monday AM, December 01, 2014
Hynes, Level 1, Room 102

9:30 AM - *NN1.01
A Theory and Challenges for Coarsening in Microstructure

David Kinderlehrer 1

1Carnegie Mellon University Pittsburgh USA

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10:00 AM - NN1.02
Multiscale Modeling of Growth and Breakdown of Iron Sulfide Passive Films: Towards a Mechanistic Description of Corrosion Films

Aravind Krishnamoorthy 1 Francis William Herbert 1 Bilge Yildiz 2

1Massachusetts Institute of Technology Cambridge USA2Massachusetts Institute of Technology Cambridge USA

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10:15 AM - NN1.03
Island Dynamics Model for Mound Formation: Effect of a Step-Edge Barrier

Christian Ratsch 1 Joe Papac 1 Dionisios Margetis 2 Frederic Gibou 3

1UCLA Los Angeles USA2University of Maryland College Park USA3UCSB Santa Barbara USA

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10:30 AM - NN1.04
Emergent Dynamical Symmetries Predict Universality beyond Power Laws

Stephen J. Watson 1

1University of Glasgow Glasgow United Kingdom

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10:45 AM - NN1
BREAK

11:15 AM - NN1.05
A Study of Conditions for Dislocation Nucleation in Coarser-Than-Atomistic Scale Models

Akanksha Garg 1 Amit Acharya 1 Craig Maloney 1

1Carnegie Mellon University Pittsburgh USA

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11:30 AM - NN1.06
Configurational and Displacement Stability of Alloys

Tetsuo Mohri 1

1Tohoku University Sendai Japan

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11:45 AM - *NN1.07
Path Information Theory Methods for Coarse-Graining and Uncertainty Quantification of Molecular Systems

Markos Katsoulakis 1

1University of Massachusetts Amherst USA

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12:15 PM - NN1.08
Measuring the Young Measure Using EBSD

Yintao Song 1 Xian Chen 1 Michael Chapman 2 Marc De Graef 2 Richard D James 1

1University of Minnesota Minneapolis USA2Carnegie Mellon University Pittsburgh USA

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12:30 PM - NN1.09
Diffusion Wavelet Decomposition for Coarse-Graining of Polymer Chains

Berend Christopher Rinderspacher 1 Jaydeep Bardhan 2 Ahmed Ismail 3 4

1Army Research Laboratory Aberdeen Proving Ground USA2Northeastern University Boston USA3RWTH Aachen Aachen Germany4RWTH Aachen Aachen Germany

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12:45 PM - NN1.10
Phase Field Modeling of Solid Electrolyte Interface (SEI) Morphology Evolution

Pengjian Guan 1 Lin Liu 1

1The University of Kansas Lawrence USA

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2014-12-02   Show All Abstracts

Symposium Organizers

Carme Calderer, University of Minnesota
Robert Lipton, Louisiana State University
Dio Margetis, University of Maryland
Felix Otto, Max Planck Institute for Mathematics

Symposium Support

National Science Foundation
Society for Industrial and Applied Mathematics
NN5: Dynamics of Defects; Mechanical and Transport Properties of Biological Materials
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Tuesday PM, December 02, 2014
Hynes, Level 1, Room 102

2:30 AM - NN5.01
Efficient Algorithms for Dislocation Dynamics in 2-Dimensions and Capturing the Intersecting Slip Effect

William Kuykendall 1 Wei Cai 1 2

1Stanford University Stanford USA2Stanford University Stanford USA

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2:45 AM - NN5.02
Kinetic Equation of the Dislocation Density: Discrete Dislocation Study

Kamyar Davoudi 1 Joost J. Vlassak 1

1Harvard University Cambridge USA

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3:00 AM - *NN5.03
Atomistic Long-Term Simulation of Heat and Mass Transport

Michael Ortiz 1

1California Institute of Technology Pasadena USA

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3:30 AM - NN5.04
Accelerated Dynamics Simulation of Point Defects Undergoing Logarithmic Relaxation

Laurent K Beland 1 Yury Osetskiy 1 Roger E Stoller 1 Haixuan Xu 2

1Oak Ridge National Laboratory Oak Ridge USA2University of Tennessee Knoxville USA

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3:45 AM - NN5
BREAK

4:15 AM - NN5.05
Mathematical Modeling and Simulations of Cell Mitosis by a Phase-Field Approach

Jia Zhao 1 Qi Wang 1

1University of South Carolina Columbia USA

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4:30 AM - *NN5.06
Data-Driven Modeling of Viscoelastic and Diffusive Properties of Living Cells and Mucus

Greg Forest 1

1University of North Carolina, Chapel Hill Chapel Hill USA

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5:00 AM - NN5.07
Memory and State Dependent Switching in Biological Diffusion

Scott McKinley 1

1University of Florida Gainesville USA

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5:15 AM - NN5.08
Composite Fiber Networks: Sensitivity of System-Scale Behavior to Network Composition

Catalin Picu 1 Ehsan Ban 1 Ali Shahsavari 1

1Rensselaer Polytechnic Institute Troy USA

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5:30 AM - NN5.09
A Generalized Large Deformation Structural Constitutive Model for Forming Tissues in Needled Non-Woven Scaffolds

Michael S Sacks 1

1University of Texas at Austin Austin USA

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5:45 AM - NN5.10
Mathematical Models of Chromosomal DNA in Yeast Cells

Paula A Vasquez 1 Greg Forest 2 Kerry Bloom 2

1University of South Carolina Columbia USA2University of North Carolina Chapel Hill USA

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NN4: Material Properties and Metamaterials
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Tuesday AM, December 02, 2014
Hynes, Level 1, Room 102

9:30 AM - *NN4.01
The Effects of Particle Shape and Orientation on the Dielectric Properties of Nanocomposites

Peter Palffy-Muhoray 1 Xiaoyu Zheng 1

1Kent State University Kent USA

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10:00 AM - NN4.02
Bounds on the Volume Fraction of an Inclusion in a Body with Complex Conductivities

Andrew E. Thaler 1 Graeme W. Milton 2

1Schlumberger-Doll Research Cambridge USA2University of Utah Salt Lake City USA

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10:15 AM - NN4.03
On Reconstruction of the Dynamic Tortuosity Functions of Poroelastic Materials

Miao-Jung Yvonne Ou 1

1University of Delaware Newark USA

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10:30 AM - NN4.04
Studies on the Discharge Performance of Lithium-Air Batteries by a Multiscale Modeling Approach

Wenxiao Pan 1 Jie Bao 1 Wu Xu 1 Eduard Nasybulin 1 Ji-Guang Zhang 1

1Pacific Northwest National Laboratory Richland USA

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10:45 AM - NN4
BREAK

11:15 AM - NN4.05
New Insights on Cloaking by Anomalous Localized Resonance

Daniel Toader Onofrei 1 Graeme W Milton 3 Andrew Thaler 2 Taoufik Meklachi 1 Gregory Funchess 1

1University of Houston Houston USA2IMA Minneapolis USA3University of Utah Salt Lake City USA

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11:30 AM - NN4.06
Numerical Simulation of Wave Propagation in Dynamic Materials

Mihhail Berezovski 2 Arkadi Berezovski 1

1Institute of Cybernetics at Tallinn University of Technology Tallinn Estonia2Worcester Polytechnic Institute Worcester USA

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11:45 AM - *NN4.07
Complete Characterization of the Macroscopic Deformations of Periodic Unimode Metamaterials of Rigid Bars and Pivots

Graeme Walter Milton 1

1University of Utah Salt Lake City USA

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12:15 PM - NN4.08
Analytical Approximation of Dispersion of Longitudinal Waves in Plasmonic Nanowire Metamaterials

Brian Wells 1 Anatoly V. Zayats 2 Viktor A. Podolskiy 1

1University of Massachusetts Lowell Lowell USA2Kingamp;#8217;s College London London United Kingdom

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12:30 PM - NN4.09
Experiments and Modelling of Multi-Stable Structures

Stoyan K. Smoukov 1 Evros Loukaides 2 Keith Seffen 2 Arathi Ramachandran 1

1University of Cambridge Cambridge United Kingdom2University of Cambridge Cambridge United Kingdom

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12:45 PM - NN4.10
Tuning Gain and Bandwidth of Traveling-Wave Tubes Using Metamaterial Beam-Wave Interaction Structures

Anthony Polizzi 1 Robert Lipton 1

1Louisiana State University Baton Rouge USA

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2014-12-03   Show All Abstracts

Symposium Organizers

Carme Calderer, University of Minnesota
Robert Lipton, Louisiana State University
Dio Margetis, University of Maryland
Felix Otto, Max Planck Institute for Mathematics

Symposium Support

National Science Foundation
Society for Industrial and Applied Mathematics
NN7: Analysis of Materials, Nano-Structures and Graphene
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Wednesday PM, December 03, 2014
Hynes, Level 1, Room 102

2:30 AM - NN7.01
Modeling Self-Assembly Nanostructured Free Surfaces in Plant-Based Cholesteric Liquid Crystals

Pardis Rofouie 1 Damiano Pasini 2 Alejandro D. Rey 1

1McGill University Montreal Canada2McGill University Montreal Canada

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2:45 AM - NN7.02
Simulating Long Time Behavior of Materials

Amit Samanta 1 Weinan E 2

1Lawrence Livermore National Lab Livermore USA2Princeton University Princeton USA

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3:00 AM - *NN7.03
Variational Methods for Crystal Surface Instability

Irene Fonseca 1

1Carnegie Mellon University Pittsburgh USA

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3:30 AM - NN7
BREAK

4:30 AM - NN7.04
Physical Mechanics Study on Surface Adsorption and Properties Tuning of Graphene-Like Two-Dimensional Materials

Yufeng Guo 1

1Nanjing University of Aeronautics and Astronautics Nanjing China

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4:45 AM - *NN7.05
Modeling of Nonbonded Interactions in Graphene and Carbon Nanostructures

Dmitry Golovaty 1 Malena Espanol 1 J. Patrick Wilber 1

1The University of Akron Akron USA

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5:15 AM - NN7.06
An Upscaling Procedure for Passing from an Atomistic to a Continuum Model of Multi-Walled Carbon Nanotubes

Malena Espanol 1 Dmitry Golovaty 1 Patrick Wilber 1

1The University of Akron Akron USA

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NN6: Viscoelasticity, Biomaterials, and Liquid Crystals
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Wednesday AM, December 03, 2014
Hynes, Level 1, Room 102

9:00 AM - NN6.01
Multi-Scale Modeling and Design of Sequence-Defined Biomimetic Polymers

Michael Douglas Daily 1 Kai-For Mo 1 Xiang Ma 1 Dongsheng Li 1 Chun-Long Chen 1 Christopher J Mundy 1 James J De Yoreo 1 Jay W Grate 1

1Pacific Northwest National Laboratory Richland USA

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NN8: Poster Session II: Modeling and Optimization of Material Properties
Session Chairs
Maria-Carme Calderer
Robert Lipton
Dionisios Margetis
Felix Otto
Wednesday PM, December 03, 2014
Hynes, Level 1, Hall B

9:00 AM - NN8.01
Simulated Annealing and Iterated Local Search Algorithms to Maximize the Strength in Microalloyed Steels

Jazmin Yanel Juarez-Chavez 1

1Centro de Investigaciamp;#243;n en Ingenieramp;#237;a y Ciencias Aplicadas (CIICAp) - UAEM Cuernavaca Mexico

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9:00 AM - NN8.02
Effect of Alloying Elements on Elastic Properties of Biocompatible Ti Alloys from First Principles Calculations

Cassie Marker 1 Shunli Shang 1 Zi-Kui Liu 1

1The Pennsylvania State University State College USA

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9:00 AM - NN8.03
Validity of the Free Electron Model for Two-Dimensional Electrodes

Kenji Kondo 1

1Laboratory of Nanostructure Physics, Research Institute for Electronic Science Sapporo Japan

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9:00 AM - NN8.04
Molecular Dynamics Simulation of Thermal Interface Conductance of Al/Si

Nuo Yang 1

1Huazhong University of Science and Technology Wuhan China

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9:00 AM - NN8.05
Computational Study of Polynitro-Hexahydropyrimidine Derivatives: As Energetic Materials

Asfaw Geremew Yohannes 1 Hagos Woldeghebriel Zewoldi 2

1Bahir Dar University, Ethiopia Bahir Dar Ethiopia2Mekelle University Mekelle Ethiopia

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9:00 AM - NN8.06
Equilibrium Molecular Dynamics Calculation of Atomic Level Heat Transfer in Bulk Octane

Yi Jenny Wang 1 Gang Chen 1

1MIT Cambridge USA

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9:00 AM - NN8.07
First Principles Analysis of the Atomic Structure and Defects in a ZnO Grain Boundary

Assa Aravindh Sasikala Devi 1 Udo Schwingenschloegl 1 Iman S Roqan 1

1KAUST Makkah Saudi Arabia

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9:00 AM - NN8.08
Computational Modeling of Bimetallic Nanoparticles: How Much Experimental Information is Required?

Binay Kumar Prasai 1 Valeri Petkov 1

1Central Michigan University Mount Pleasant USA

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9:00 AM - NN8.09
Crystal Growth Furnace Optimization by Numerical Modeling

Christopher A. Hobbs 2 1 Adam C. Lindsey 2 1 Mariya Zhuravleva 2 1 Charles L. Melcher 2 1

1University of Tennessee Knoxville USA2Scintillation Materials Research Center, University of Tennessee Knoxville USA

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9:00 AM - NN8.10
Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport across Nanoscale Semiconductor Interfaces

Daniel C. Hannah 1 Richard D. Schaller 1 2 George C. Schatz 1

1Northwestern University Evanston USA2Argonne National Laboratory Argonne USA

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