Symposium TC05 : Uncertainty Quantification in Multiscale Materials Simulation

2017-11-28   Show All Abstracts

Symposium Organizers

Stephen Foiles, Sandia National Laboratories
James Kermode, University of Warwick
Marisol Koslowski, Purdue University
Michael Tonks, University of Florida
TC05.01: First Principles Methods
Session Chairs
Stephen Foiles
Tuesday AM, November 28, 2017
Hynes, Level 2, Room 209

8:15 AM - TC05.01.01
Robust Uncertainty Quantification Framework in Computational Electrochemical Functional Materials Design

Zeeshan Ahmad 1 , Gregory Houchins 1 , Dilip Krishnamurthy 1 , Vaidish Sumaria 1 , Olga Vinogradova 1 , Venkatasubramanian Viswanathan 1
1 , Carnegie Mellon University, Pittsburgh, Pennsylvania, United States

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8:30 AM - TC05.01.02
Quantifying Density Functional Theory Prediction Confidence in Magnetic Materials

Gregory Houchins 1 , Venkatasubramanian Viswanathan 1
1 , Carnegie Mellon University, Pittsburgh, Pennsylvania, United States

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8:45 AM - TC05.01.03
Towards an Uncertainty Quantification for Ab Initio Thermodynamics

Jan Janssen 1 , Tilmann Hickel 1 , Joerg Neugebauer 1
1 , Max-Planck-Institut für Eisenforschung GmbH, Dusseldorf Germany

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9:00 AM - *TC05.01.04
Verification and Validation of First-Principles Molecular Dynamics Simulations

Francois Gygi 1
1 Department of Computer Science, University of California, Davis, Davis, California, United States

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9:30 AM -
BREAK

10:00 AM - *TC05.01.05
Validating First-Principles Predictions with Finite Temperature and Non-Equilibrium Experimental Measurements

Anton Van der Ven 1 , Anirudh Raju Natarajan 1 , Elizabeth Decolvenaere 1 , John Thomas 1 , Brian Puchala 2
1 , University of California, Santa Barbara, Santa Barbara, California, United States, 2 Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States

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10:30 AM - *TC05.01.06
Uncertainty Quantification for Solute Transport Modeling

Dallas Trinkle 1
1 Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States

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11:00 AM - *TC05.01.07
Verification and Validation for DFT Methods and Codes

Kurt Lejaeghere 1 , Sam De Waele 1 , Jan Jaeken 1 , Veronique Van Speybroeck 1 , Stefaan Cottenier 1
1 , Ghent University, Zwijnaarde Belgium

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11:30 AM - *TC05.01.08
Uncertainty Quantification for Electronic-Structure-Based Chemical Kinetics Modeling

Markos Katsoulakis 1 , Jinchao Feng 1
1 , University of Massachusetts Amherst, Amherst, Massachusetts, United States

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TC05.02: Molecular Dynamics Methods
Session Chairs
Michael Tonks
Tuesday PM, November 28, 2017
Hynes, Level 2, Room 209

1:30 PM - *TC05.02.01
Rational Design and Parametric Uncertainty Analysis of Classical Interatomic Potentials

Eugene Ragasa 1 , Christopher O'Brien 2 , Richard Hennig 1 , Stephen Foiles 2 , Simon Phillpot 1
1 , University of Florida, Gainesville, Florida, United States, 2 , Sandia National Laboratories, Albuquerque, New Mexico, United States

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2:00 PM - TC05.02.02
Addressing Uncertainty in Machine-Learning Representations of the Potential-Energy Surface

Andrew Peterson 1 , Alireza Khorshidi 1 , Rune Christensen 2
1 , Brown University, Providence, Rhode Island, United States, 2 , Technical University of Denmark, Kongens Lyngby Denmark

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2:15 PM - TC05.02.03
Uncertainty Quantification for Adaptive Improvement of Machine Learning Force Fields

James Chapman 1 , Rohit Batra 1 , Rampi Ramprasad 1
1 , University of Connecticut, Storrs, Connecticut, United States

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2:30 PM - TC05.02.04
PSO-Assisted Development of Elastomechanically Stable Coarse-Grained Models

Karteek Bejagam 1 , Samrendra Singh 1 , Yaxin An 1 , Carter Berry 1 , Sanket Deshmukh 1
1 Department of Chemical Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia, United States

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2:45 PM - TC05.02.05
Enhanced Sampling Technique Based on Uncertainty Quantification of Kinetic Monte Carlo Models Generated Using Molecular Dynamics

Abhijit Chatterjee 1
1 , Indian Institute of Technology Bombay, Mumbai India

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3:00 PM -
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3:30 PM - *TC05.02.06
Sensitivity Analysis and Uncertainty Quantification of Interatomic Potentials for Atomistic Modeling

Mark Tschopp 1
1 , Army Research Laboratory, Aberdeen Proving Ground, Maryland, United States

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4:00 PM - *TC05.02.07
Tools and Resources for Finding, Selecting and Using Interatomic Potentials

Chandler Becker 1 , Lucas Hale 1 , Zachary Trautt 1
1 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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4:30 PM - TC05.02.08
Systematic Assessment of Uncertainty in Molecular Dynamics Simulations—The Effect of Calculation Methods

Lucas Hale 1 , Zachary Trautt 1 , Chandler Becker 1
1 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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2017-11-29   Show All Abstracts

Symposium Organizers

Stephen Foiles, Sandia National Laboratories
James Kermode, University of Warwick
Marisol Koslowski, Purdue University
Michael Tonks, University of Florida
TC05.03: Data Science and Multiscale
Session Chairs
Marisol Koslowski
Wednesday AM, November 29, 2017
Hynes, Level 2, Room 209

8:00 AM - TC05.03.01
Stacking Fault Strengthening in Super Alloys and High Entropy Alloys

Yifei Zeng 1 , Marisol Koslowski 1
1 Mechanical Engineering, Purdue University, West Lafayette, Indiana, United States

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8:15 AM - TC05.03.02
Capacitance Variance Mechanisms in Additively Manufactured Micro-Composites

David Yoo 2 , Christopher Grabowski 2 , Matthew Robinson 2 , James Deneault 3 , John Berrigan 1 , Phil Buskohl 1
2 , UES, Inc., Beavercreek, Ohio, United States, 3 , Universal Technology Corporation, Dayton, Ohio, United States, 1 , Air Force Research Laboratory, Wpafb, Ohio, United States

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8:30 AM - *TC05.03.03
Uncertainty Quantification and Data Science in Materials Applications

Laura Swiler 1
1 , Sandia National Laboratories, Albuquerque, New Mexico, United States

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9:00 AM - *TC05.03.04
Model Form Sensitivity and Uncertainty in Multiscale Model Calibration

David McDowell 1
1 Institute for Materials, Woodruff School of Mechanical Engineering, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States

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9:30 AM - TC05.03.05
Use of Bayesian Inference in Characterization of Ceramic Materials—An Introduction and Applications in Ferroelectrics

Jacob Jones 1 , Alisa Paterson 1
1 , North Carolina State University, Raleigh, North Carolina, United States

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9:45 AM - TC05.03.06
Designing Molecular Zinc Catalyst for CO2 Hydration with a Combined First-Principles and Cheminformatics Approach

Jeong Yun Kim 1 , Heather Kulik 1
1 Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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10:00 AM -
BREAK

10:30 AM - TC05.03.07
Nanoscale Incremental Dynamic Analysis (NIDA) and Probabilistic Failure Assessment—A CNT Case Study

Steven Cranford 1
1 , Northeastern University, Boston, Massachusetts, United States

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10:45 AM - *TC05.03.08
Quantifying Uncertainty in Molecular Dynamics Simulations of Grain Boundary Migration

Chris Race 1
1 School of Materials, University of Manchester, Manchester United Kingdom

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11:15 AM - TC05.03.09
Effect of Lattice Relaxation on Thermal Conductivity of fcc-Based Structures—An Efficient Procedure of Molecular Dynamics Simulation

Min Young Ha 1 , Won Bo Lee 1
1 , Seoul National University, Seoul Korea (the Republic of)

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11:30 AM - TC05.03.10
New Insights on Nanoporous Gold by Mining and Analysis of Published Images

Ian McCue 1 , Josh Stuckner 2 , Mitsu Murayama 2 , Michael Demkowicz 1
1 Materials Science and Engineering, Texas A&M University, College Station, Texas, United States, 2 Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia, United States

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11:45 AM - TC05.03.11
First-Principles Modeling and Experimental Validation of Lattice Heat Transport in Alkaline Chlorides and Lead Chalcogenides

Yi Xia 1 , James Hodges 2 , Mercouri Kanatzidis 1 2 , Maria Chan 1
1 , Argonne National Laboratory, Lemont, Illinois, United States, 2 Chemistry, Northwestern University, Evanston, Illinois, United States

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TC05.04: Multiscale Methods
Session Chairs
James Kermode
Wednesday PM, November 29, 2017
Hynes, Level 2, Room 209

1:30 PM - *TC05.04.01
Thermal Transport and Fracture Behavior of Sintered Fuel Pellets—Experimental Validation of NEAMS Tool MARMOT

Tiankai Yao 1 , Marina Ferreira Sessim 2 , Bowen Gong 1 , Krzysztof Gofryk 3 , Yongfeng Zhang 3 , Michael Tonks 2 , Jie Lian 1
1 , Rensselaer Polytechnic Institute, Troy, New York, United States, 2 , The Pennsylvania State University, University Park, Pennsylvania, United States, 3 , Idaho National Laboratory, Idaho Falls, Idaho, United States

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2:00 PM - TC05.04.02
Algorithms for Distributed Multiscale Computation with Application to Modeling Energetics

Kenneth Leiter 1 , Brian Barnes 1 , Richard Becker 1 , Jaroslaw Knap 1
1 , U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland, United States

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2:15 PM - TC05.04.03
Uncertainty Quantification and Propagation through CALPHAD Thermodynamics and Integrated Computational Materials Engineering (ICME)

Jeff Doak 1 , Abhinav Saboo 1 , Dana Frankel 1 , Nick Hatcher 1 , James Saal 1 , Greg Olson 1 2
1 , QuesTek Innovations LLC, Evanston, Illinois, United States, 2 Materials Science and Engineering, Northwestern University, Evanston, Illinois, United States

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2:30 PM -
BREAK

3:30 PM - *TC05.04.04
Phase Field Models and Interfacial Evolution—A Critical Test of Simulation

Jin Zhang 2 , Stefan Poulsen 1 , Henning Poulsen 2 , Peter Voorhees 1
2 Department of Physics, Danish Technical University, Copenhagen Denmark, 1 Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois, United States

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4:00 PM - *TC05.04.05
Benchmarking Problems for Phase Field Codes

Andrea Jokisaari 3 , Peter Voorhees 3 , Jonathan Guyer 1 , James Warren 1 , Olle Heinonen 2 , Daniel Wheeler 1
3 , Northwestern University, Evanston, Illinois, United States, 1 , NIST, Gaithersburg, Maryland, United States, 2 , Argonne National Laboratory, Lemont, Illinois, United States

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4:30 PM - TC05.04.06
Uncertainty Quantification and Global Sensitivity Analysis for a Quantum-Informed Polydomain Ferroelectric Phase Field Model

Lider Leon 1 , Ralph Smith 1 , William Oates 2 , Miles Paul 2
1 , North Carolina State Univ, Raleigh, North Carolina, United States, 2 , Florida State University, Tallahassee, Florida, United States

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4:45 PM - TC05.04.07
Surface Tension for Enabling Numerically Stable Simulations of Multiphase Flow in Porous Media

Daniel Cogswell 1 , Michael Szulczewski 1
1 , Aramco Services Company, Cambridge, Massachusetts, United States

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