Meetings & Events

 

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 -
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 -
Moved from NN3.15 to NN8.23

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

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 -
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 USA2Nort