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Symposium CM4 : Verification, Validation and Uncertainty Quantification in Multiscale Materials Simulation

2016-03-30   Show All Abstracts

Symposium Organizers

Simon R. Phillpot, University of Florida
Stephen Foiles, Sandia National Laboratories
Marisol Koslowski, Purdue University
David McDowell, Georgia Institute of Technology
CM4.1: Molecular Dynamics and Density Functional Theory
Session Chairs
Stephen Foiles
Richard LeSar
Wednesday AM, March 30, 2016
PCC North, 100 Level, Room 126 C

8:30 AM - *CM4.1.01
A Perspective on Uncertainty Quantification in the Multiscale Simulation of Materials

Richard LeSar 1,Aleksandr Chernatynskiy 2,Simon Phillpot 3

1 Department of Materials Science and Engineering Iowa State Univ Ames United States,2 Department of Physics Missouri University of Science and Technology Rolla United States3 Department of Materials Science and Engineering University of Florida Gainesville United States

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9:00 AM - CM4.1.02
Controlling and Quantifying Uncertainty during Empirical Interatomic Potential Parameterizaton

Eugene Ragasa 1,Christopher O'Brien 2,Stephen Foiles 2,Simon Phillpot 1

1 Department of Materials Science and Engineering University of Florida Gainesville United States,2 Computational Material and Data Science Department Sandia National Laboratories Albuquerque United States

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9:15 AM - CM4.1.03
One-Factor-at-a-Time and Design of Experiments Methods for the Quantification of Parametric-Sensitivity in ReaxFF Potentials

Efrain Hernandez 1,Shawn Coleman 1,Mark Tschopp 1

1 US Army Research Laboratory Aberdeen Proving Ground United States,

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9:30 AM - CM4.1.04
Modeling Failure Mechanisms and Structure Property Relationships of High Performance Polymers with Reactive Molecular Dynamics Simulations

Dundar Yilmaz 1

1 Electrical-Electronics Engineering Zirve University Gaziantep Turkey,

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9:45 AM -
BREAK

10:15 AM - *CM4.1.05
Development of an Exchange-Correlation Functional with Uncertainty Quantification Capabilities for Density Functional Theory

James Kermode 1,Manuel Aldegunde 1,Nicholas Zabaras 1

1 University of Warwick Coventry United Kingdom,

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10:45 AM - CM4.1.06
Developing Mechanical Properties of Metal Tritides for Models of Aging

Peter Schultz 1,Clark Snow 1

1 Sandia National Labs Albuquerque United States,

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11:00 AM - CM4.1.07
Verifying Ab Initio Predictions in Co-Pt Alloys Using Multiscale Modeling

Elizabeth Decolvenaere 1,Anton Van der Ven 1,Michael Gordon 1

1 University of California: Santa Barbara Santa Barbara United States,

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11:15 AM - CM4.1.08
A Large-Scale Simulation Method on Transition Metal Oxides

Fantai Kong 1,Hengji Zhang 1,Roberto Longo 1,Kyeongjae Cho 1

1 University of Texas at Dallas Richardson United States,

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11:30 AM - CM4.1.09
DDEC6 Atomic Population Analysis for Quantifying the Properties of Atoms in Materials

Thomas Manz 1,Nidia Gabaldon Limas 1

1 New Mexico State Univ Las Cruces United States,

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CM4.2: Verification and Validation
Session Chairs
David McDowell
Michael Tonks
Wednesday PM, March 30, 2016
PCC North, 100 Level, Room 126 C

1:30 PM - *CM4.2.01
A Bayesian Approach for Multiscale Model Validation with Imprecise Probability

Joel Blumer 1,David McDowell 1,Yan Wang 1

1 Georgia Institute of Technology Atlanta United States,

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2:00 PM - *CM4.2.02
Validating the Mesoscale Nuclear Fuel Performance Code MARMOT

Michael Tonks 1,Jie Lian 2

1 Pennsylvania State Univ University Park United States,2 Rensselaer Polytechnic University Troy United States

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2:30 PM - CM4.2.03
Uncertainty and Sensitivity Analysis in Nuclear Fuel Behavior Modelling: Methodology and Applications

Antoine Boulore 1,Christine Struzik 1,Fabrice Gaudier 2,Jean-Marc Martinez 2

1 DEN, Fuel Research Department CEA SAINT PAUL LEZ DURANCE France,2 DEN, Systems and Structure Modeling Department CEA Gif sur Yvette France

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2:45 PM - CM4.2.04
Verification and Validation of Atomistic Simulation Results via the Use of Virtual Diffraction Techniques

Douglas Spearot 1

1 University of Florida Gainesville United States,

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3:00 PM -
BREAK

3:30 PM - CM4.2.05
Virtual Diffraction Characterization for Validating Molecular Dynamics Simulations

Shawn Coleman 1,Efrain Hernandez 1,Mark Tschopp 1

1 US Army Research Laboratory Aberdeen Proving Ground United States,

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3:45 PM - CM4.2.06
Computational Studies of Coarsening Rates for the Cahn-Hilliard Equation with Phase-Dependent Diffusion Mobility

Shibin Dai 1,Qiang Du 2

1 New Mexico State University Las Cruces United States,2 Columbia University New York City United States

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4:00 PM - CM4.2.07
Effect of Composition and Strain on Domain Dynamics and Polarization Switching in Ferroelectric Solid Solutions with Morphotropic Boundaries: A Phase-Field Study

Soumya Bandyopadhyay 1,Kumaraswamy Miriyala 1,Ranjith Ramadurai 1,Saswata Bhattacharya 1

1 Materials Science and Metallurgical Engineering IIT Hyderabad Hyderabad India,

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4:15 PM - CM4.2.08
Revising the Thermodynamic Database of ZrO2-Y2O3 System

Mohammad Asadikiya 1,Paniz Foroughi 1,Ming Chen 2,Yu Zhong 1

1 Florida International University Miami United States,2 Technical University of Denmark Roskilde Denmark

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4:30 PM - CM4.2.09
Phase Field Modeling of Intercalation Kinetics: A Finite Interface Dissipation Approach

Nega Alemayehu Zerihun 1,Ulrich Preiss 2,Ingo Steinbach 2

1 Addis Ababa Institute of Technology Addis Ababa Ethiopia,2 ICAMS Ruhr University of Bochum Bochum Germany

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4:45 PM - CM4.2.10
Mechanical Behavior of Porous Metal Oxide Microspheres: Experimental Investigation and Multi-Scale Simulation

Paul Parant 1,Sebastien Picart 1,Jean-Philippe Bayle 1,Elodie Remy 1,Emmanuelle Brackx 1,Thibaud Delahaye 1,Christophe Martin 2

1 CEA/DEN Bagnols sur Cèze France,2 SIMaP CNRS Grenoble France

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2016-03-31   Show All Abstracts

Symposium Organizers

Simon R. Phillpot, University of Florida
Stephen Foiles, Sandia National Laboratories
Marisol Koslowski, Purdue University
David McDowell, Georgia Institute of Technology
CM4.3: Scale Bridging I
Session Chairs
Timothy Germann
Simon R. Phillpot
Thursday AM, March 31, 2016
PCC North, 100 Level, Room 126 C

8:30 AM - *CM4.3.01
Signal and Noise in the Mechanics of Amorphous Solids: Bridging from Atoms to Continua

Adam Hinkle 1,Darius Alix-Williams 1,Christopher Rycroft 3,Michael Shields 2,Michael Falk 5

1 Materials Science and Engineering Johns Hopkins University Baltimore United States,3 School of Engineering and Applied Science Harvard University Cambridge United States2 Civil Engineering Johns Hopkins University Baltimore United States1 Materials Science and Engineering Johns Hopkins University Baltimore United States,4 Mechanical Engineering Johns Hopkins University Baltimore United States,5 Physics and Astronomy Johns Hopkins University Baltimore United States

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9:00 AM - CM4.3.02
Benchmarking Joint DFT Predictions of the Structure and Energetics of the Electrode/Electrolyte Interface

Kendra Letchworth-Weaver 3,Ravishankar Sundararaman 2,Christine Umbright 1,T. A. Arias 1

1 Department of Physics Cornell University Ithaca United States,3 Center for Nanoscale Materials Argonne National Laboratory Lemont United States,2 Joint Center for Artificial Photosynthesis California Institute of Technology Pasadena United States1 Department of Physics Cornell University Ithaca United States

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9:15 AM - CM4.3.03
A Method to Estimate Uncertainty in Thermal Conductivity Predictions from Equilibrium Molecular Dynamics Simulations

Laura de Sousa Oliveira 1,P. Alex Greaney 1

1 University of California, Riverside Riverside United States,

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9:30 AM - CM4.3.04
Sensitivity Analysis and Uncertainty Quantification in a Multiscale Model for Defect Diffusion under Arbitrary Strain Fields

Anuj Goyal 1,Aleksandr Chernatynskiy 2,Gopinath Subramanian 3,David Andersson 4,Blas Uberuaga 4,Simon R. Phillpot 1

1 Department of Materials Science and Engineering Univ of Florida Gainesville United States,2 Department of Physics Missouri University of Science and Technology Rolla United States3 School of Polymers and High Performance Materials University of Southern Mississippi Hattiesburg United States4 Materials Science and Technology Division Los Alamos National Laboratory Los Alamos United States

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9:45 AM -
BREAK

10:15 AM - *CM4.3.05
Role of Uncertainty Quantification in Embedded Scale-Bridging Materials Simulations

Timothy Germann 1

1 Los Alamos National Laboratory Los Alamos United States,

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10:45 AM - CM4.3.06
Towards Quantifying the Complex Dynamics of the Sub-, Trans-, and Supersonic Dislocations in Crystalline Materials from Atomistic to the Microscale

Liming Xiong 1,Xiang Chen 2,Shuozhi Xu 3,David McDowell 4,Youping Chen 2

1 Department of Aerospace Engineering Iowa State Univeristy Ames United States,2 Department of Mechanical and Aerospace Engineering University of Florida Gainesville United States3 Woodruff School of Mechanical Engineering Georgia Institute of Technology Atlanta United States4 School of Materials Science and Engineering Georgia Institute of Technology Atlanta United States

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11:00 AM - CM4.3.07
D2C - A Unifying Approach towards Analyzing, Comparing, and Validating Arbitrary Dislocation Microstructure

Dominik Steinberger 1,Stefan Sandfeld 1

1 Institute for Materials Simulation - FAU Furth Germany,

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11:15 AM - CM4.3.08
Implementation and Validation of an Analytic Elastic Plastic Contact Model with Strain Hardening in LAMMPS

Bryan Kuhr 1,Mathew Brake 2,Jeremy Lechman 2

2 Sandia National Laboratories Albuquerque United States,1 Virginia Polytechnic Inst Blacksburg United States,2 Sandia National Laboratories Albuquerque United States

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11:30 AM - CM4.3.09
Effects of Grain Boundary on the Sources of Size Effects

George Voyiadjis 1,Mohammadreza Yaghoobi 1

1 Computational Solid Mechanics Laboratory, Department of Civil and Environmental Engineering Louisiana State University Baton Rouge United States,

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CM4.4: Scale Bridging II
Session Chairs
Wei Chen
Marisol Koslowski
Thursday PM, March 31, 2016
PCC North, 100 Level, Room 126 C

2:00 PM - *CM4.4.01
Stochastic Multiscale Material Modeling of Unidirectional Carbon Fiber Reinforced Composites

Zequn Wang 1,Puikei Cheng 1,Wing Liu 1,Wei Chen 1

1 Department of Mechanical Engineering Northwestern University Evanston United States,

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2:30 PM - CM4.4.02
Quantifying the Impact of Material-Model Error on Macroscale Quantities-of-Interest Using Multiscale a Posteriori Error-Estimation Techniques

Judith Brown 1,Joseph Bishop 1

1 Sandia National Laboratories Albuquerque United States,

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2:45 PM - CM4.4.03
X-Ray-Beam Induced Current: From Particle Interactions to Charge Collection with Monte-Carlo Simulations

Michael Stuckelberger 1,Bradley West 1,Barry Lai 2,Joerg Maser 2,Volker Rose 3,Mariana Bertoni 1

1 Arizona State University, ECEE, Defect Lab Tempe United States,2 Advanced Photon Source Argonne National Laboratory Argonne United States2 Advanced Photon Source Argonne National Laboratory Argonne United States,3 Center for Nanoscale Materials Argonne National Laboratory Argonne United States

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3:00 PM -
BREAK

3:30 PM - *CM4.4.04
Computational Catalyst Search with (Un)Certainty

Thomas Bligaard 1

1 SLAC National Accelerator Laboratory Menlo Park United States,

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4:00 PM - CM4.4.05
Application of a Dynamic Steady-State Detection Algorithm to a Complex Reaction Network Kinetic Monte Carlo Algorithm

Thomas Danielson 1,Celine Hin 1,Aditya Savara 2

1 Virginia Polytechnic Inst Knoxville United States,2 Chemical Sciences Division Oak Ridge National Laboratory Oak Ridge United States

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4:15 PM - CM4.4.06
Multiscale Simulation and Theoretical Description of Multilayer Heteroepitactic Growth of C60 on Pentacene

Yaset Acevedo 1,Rebecca Cantrell 1,Philip Berard 1,Donald Koch 1,Paulette Clancy 1

1 Cornell University Ithaca United States,

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4:30 PM - CM4.4.07
A Sensitivity Analysis on the Electron Transport within Zinc Oxide and Its Device Implications

Poppy Siddiqua 1,Michael Shur 2,Stephen O'Leary 1

1 Univ of British Columbia Kelowna Canada,2 Electrical, Computer, and Systems Engineering Rensselaer Polytechnic Institute Troy United States

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