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  • Sessions listed November 29 – December 2 will be held in-person in Boston.
  • Sessions listed December 6 – 8 will be offered virtually.
  • Sessions listed as available on-demand will be available on our virtual platform November 24 – January 15.

MRS is making frequent changes to the program, which is updated daily. Please check back for updates. Presenters: please refer to official email correspondence from MRS Meetings to confirm your presentation date and time.  Please contact meetings@mrs.org if there are discrepancies.

Symposium DS02—Advanced Atomistic Algorithms in Materials Science

2021-11-29   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.01: Electronic Structure Models I
Session Chairs
William Curtin
Monday AM, November 29, 2021
Hynes, Level 2, Room 209

8:30 AM - *DS02.01.01
Recent Advances in the PAOFLOW Method—Electronic and Optical Properties of Real Materials from Projections on Atomic Orbital Bases

Marco Buongiorno Nardelli1

University of North Texas1

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9:00 AM -
Discussion Time


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9:15 AM - DS02.01.05
Explanation of the Pressure Induced Invar Effect in Ni-Rich Fe1-xNix Alloys Using Non-Collinear Magneto-Structural Relaxations from First Principles

Amanda Ehn1,Bjorn Alling1,Igor Abrikosov1

Linköping University1

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9:30 AM - DS02.01.08
Transferable Models and Efficient Nonlocal Descriptors for Machine Learning Exchange-Correlation Functionals

Kyle Bystrom1,Boris Kozinsky1

Harvard University1

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DS02.02: Electronic Structure Models II
Session Chairs
Danny Perez
Monday PM, November 29, 2021
Hynes, Level 2, Room 209

1:45 PM - DS02.02.02
Late News: Ab Initio Electron Dynamics in High Electric Fields—Accurate Predictions of Velocity-Field Curves

Ivan Maliyov1,Jinsoo Park1,Marco Bernardi1

California Institute of Technology1

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DS02.03: Molecular Dynamics Models
Session Chairs
Marco Buongiorno Nardelli
Monday PM, November 29, 2021
Hynes, Level 2, Room 209

2:45 PM - DS02.03.01
Late News: Voltage Equilibration for Reactive Atomistic Simulations of Electrochemical Processes

Alejandro Strachan1,Nicolas Onofrio2,Xavier Cartoixa3,Laura Urquiza4

Purdue University1,Institut Européen des Membranes, IEM, UMR 5635, Univeristé Montpellier,2,Universitat Autònoma de Barcelona3,Laboratoire des Solides Irradiés, École Polytechnique, Institut Polytechnique de Paris4

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3:00 PM - DS02.03.02
Late News: All-Atom Simulation Method for Zeeman and Dipolar Assembly of Magnetic Nanoparticles

Akhlak-ul Mahmood1,Yaroslava Yingling1

North Carolina State University1

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2021-11-30   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.04: Molecular Dynamics I
Session Chairs
Steven Kenny
Tuesday AM, November 30, 2021
Sheraton, 5th Floor, Public Garden

10:30 AM - DS02.04.01
REACTER 2.0: Quantum-Informed Reaction Constraints and Automated Interaction Typing

Jacob Gissinger1,Kristopher Wise1

NASA Langley Research Center1

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10:45 AM - DS02.04.02
Extension of an Atomistic Grain Tracking Algorithm for Analysis of CdTe/CdS Structures

Sharmin Abdullah1,Xiaowang Zhou2,Rodolfo Aguirre1,David Zubia1

The University of Texas at El Paso1,Sandia National Laboratories2

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11:00 AM - DS02.04.03
Atom-Centered Electronic Heat Transport Within Electron-Ion Coupled Classical Molecular Dynamics

Artur Tamm1,Alfredo A. Correa1

Lawrence Livermore National Laboratory1

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11:15 AM - DS02.04.04
Using Virtual Sites for Coarse-Grained Simulations of Conjugated Polymers and Organic Semiconductors

Puja Agarwala1,Shreya Shetty1,Enrique Gomez1,Scott Milner1

The Pennsylvania State University1

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DS02.05: Machine Learning Potentials I
Session Chairs
Laura Lopes
Tuesday PM, November 30, 2021
Sheraton, 5th Floor, Public Garden

1:30 PM - DS02.05.01
Machine-Learning-Aided Development of Analytical Empirical Forcefields for Glasses

Mathieu Bauchy1

University of California, Los Angeles1

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1:45 PM - *DS02.05.02
An Entropy-Maximization Approach for the Generation of Training Sets for Machine-Learned Potentials

Danny Perez1,Joshua Brown1,Mariia Karabin2

Los Alamos National Laboratory1,Oak Ridge National Laboratory2

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2:15 PM - DS02.05.03
Active Learning of Many Body Coarse Grained Potentials with Gaussian Process Regression

Blake Duschatko1,Jonathan Vandermause1,Nicola Molinari1,Boris Kozinsky1

Harvard University1

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2:30 PM - *DS02.05.04
Empirical Potentials for Complex Systems

Steven Kenny1,Iain Brown1,Jiawei Zhou1,Roger Smith1

Loughborough University1

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DS02.06: Machine Learning Aided Modeling I
Session Chairs
Danny Perez
Tuesday PM, November 30, 2021
Sheraton, 5th Floor, Public Garden

4:00 PM - DS02.06.01
Building Useful Machine-Learned Interatomic Potentials

Gus Hart1,Hayden Oliver1,Brayden Bekker1,Alexander Shapeev2,van der Oord Cas3,Gabor Csanyi3

Brigham Young University1,Skolkovo Institute of Science and Technology2,University of Cambridge3

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4:15 PM - DS02.06.02
Unsupervised Machine Learning for Autonomous Parameterization of Classical Hamiltonian

Aditya Koneru1,2,Henry Chan1,2,Sukriti Manna1,2,Troy Loeffler1,2,Subramanian Sankaranarayanan1,2

University of Illinois at Chicago1,Argonne National Laboratory2

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4:30 PM - DS02.06.03
Graph Attention Networks for Predicting Materials Properties

Taylor Sparks1,Debjit Sarkar2,Sourodeep Roy2

Univ of Utah1,Jadavpur University2

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4:45 PM - *DS02.06.04
Estimation of Errors in the Prediction of Long Time Scale Properties with Machine Learning Potentials for Fusion Materials

Laura Lopes1,Danny Perez1

Los Alamos National Laboratory1

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5:15 PM - DS02.06.05
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Reaction Events

Lixin Sun1,Jonathan Vandermause1,Simon Batzner1,Yu Xie1,Steven Torrisi1,Wei Chen1,Boris Kozinsky1

Harvard University1

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DS02.07: Poster Session
Session Chairs
Gang Lu
Tuesday PM, November 30, 2021
Hynes, Level 1, Hall B

8:00 PM - DS02.07.01
Investigating the Protein Corona and Bio-Nanointerface Interactions of the CNT-BSA with Molecular Dynamics Simulations

Catherine Tang2,Ankarao Kalluri1,Bhushan Dharmadhikari3,Prabir Patra4,Challa Kumar1,2

University Of Connecticut1,University of Connecticut2,University of Minnesota3,University of Bridgeport4

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2021-12-01   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.08: Coarse Grain Models I
Session Chairs
Kristen Fichthorn
Wednesday AM, December 1, 2021
Sheraton, 5th Floor, Public Garden

10:30 AM - *DS02.08.01
Time-Scale Decoupling in Mass Transport Computations Reveals a Law of Total Diffusion

Manuel Athenes1,Gilles Adjanor2,Jérôme Creuze3

Université Paris-Saclay, CEA1,EDF Lab2,Université Paris-Saclay, CNRS3

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11:00 AM - DS02.08.02
Energy Renormalization for Coarse-Graining of Conjugated Polymer for Prediction Thermomechanical Behaviors

Zhaofan Li1

North Dakota State University1

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11:15 AM - DS02.08.03
Late News: Combined Molecular Dynamics/Monte Carlo Simulation Study of the Mechanism(s) of Cu Thin Film Growth on TiN Substrates

Reza Namakian1,Brian Novak1,Xiaoman Zhang1,Wen Jin Meng1,Dorel Moldovan1

Louisiana State University1

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11:30 AM - DS02.08.04
An Efficient Computational Framework for Prediction of Charge Density Symmetry in Twisted Bilayer Graphene

Tawfiqur Rakib1,Elif Ertekin1,Pascal Pochet2,Harley Johnson1

University of Illinois at Urbana-Champaign1,Univ. Grenoble-Alpes and CEA2

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11:45 AM - DS02.08.05
Photopolymer Resin Design with Reactive Coarse-Grained Molecular Dynamics—Reaction Mechanism as a Variable

John Karnes1,Todd Weisgraber1,Caitlyn Cook1,Daniel Wang1,Jonathan Crowhurst1,Christina Fox1,2,Bradley Harris2,James Oakdale1,Roland Faller2,Maxim Shusteff1

Lawrence Livermore National Laboratory1,University of California, Davis2

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DS02.09: Accelerated Methods I
Session Chairs
Manuel Athenes
Wednesday PM, December 1, 2021
Sheraton, 5th Floor, Public Garden

1:30 PM - DS02.09.01
Atomistic Propagation of the Aluminum Oxide/Aluminum Interface

Vrindaa Somjit1,Bilge Yildiz1

Massachusetts Institute of Technology1

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1:45 PM - DS02.09.02
Kinetic Monte Carlo Simulations of Nanowin Formation in FCC Metal Thin Films

Shefford Baker1,Nathaniel Rogers1,Derek Warner1

Cornell University1

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2:00 PM - *DS02.09.03
An Adaptive Hyperdynamics Method

Kristen Fichthorn1

The Pennsylvania State University1

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2:30 PM - DS02.09.04
Generalizable Kinetics Models of Hydrocarbon Pyrolysis from Molecular Dynamics Simulations for Combined Solid and Molecular Phases

Vincent Dufour-Decieux1,Rodrigo Freitas2,Evan Reed1

Stanford University1,Massachusetts Institute of Technology2

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2:45 PM - DS02.09.05
Atomistic Multi-Lattice Kinetic Monte Carlo (KMC) Modeling of Hyperthermal Oxidation of Multi-Layer Graphene

Sharon Edward1,Harley Johnson1

University of Illinois at Urbana Champaign1

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3:00 PM - DS02.09
Break


4:00 PM - *DS02.09.06
Self-Interstitial-Based Diffusion in Concentrated Binary Alloys Simulated Using Classical Molecular Dynamics and Accelerated Dynamics

Laurent Béland1,Keyvan Ferasat1,Thomas Swinburne2,Yuri Osetsky3,Alexander Barashev4,Peyman Saidi1,Mark Daymond1

Queen's University1,CNRS/CINaM2,Oak Ridge National Laboratory3,University of Michigan4

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2021-12-02   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.10: Coarse Grain Models II
Session Chairs
Laurent Béland
Thursday AM, December 2, 2021
Sheraton, 5th Floor, Public Garden

10:30 AM - *DS02.10.01
Multiscale Atom-Continuum Coupling Using Lattice Greens Functions

William Curtin1,Ankit Gupta1

Ecoloe Polytechnique Federale Lausanne, Switzerland1

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11:00 AM - DS02.10.02
Spectral Denoising for Accelerated Analysis of Correlated Ionic Transport

Mordechai Kornbluth3,Nicola Molinari1,Yu Xie1,Ian Leifer1,Aris Marcolongo2,Boris Kozinsky1,3

Harvard University1,Universität Bern2,Robert Bosch LLC3

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Available on-demand   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.22: On-Demand
Session Chairs
Available on-demand
On-Demand

Available on-demand - DS02.02.03
Late News: Quantum Computing for New Materials and Chemistry Applications

Nicolas Sawaya1

Intel Corporation1

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2021-12-06   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.11: Electronic Structure Methods I
Session Chairs
Maytal Caspary Toroker
Vikram Gavini
Monday AM, December 6, 2021
DS02-Virtual

8:00 AM - *DS02.11.01
Calculations of Electronic Excited States Using Time Independent Functional Approach

Hannes Jonsson1

University of Iceland1

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8:30 AM - DS02.11.02
Discrete Discontinuous Basis Projection (DDBP) Method for Large-Scale Electronic Structure Calculations

Qimen Xu1,Phanish Suryanarayana1,John Pask2

Georgia Institute of Technology1,Lawrence Livermore National Laboratory2

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8:45 AM - DS02.11.03
SPARC—Real-Space Density Functional Theory for Large Length and Time Scales

Phanish Suryanarayana1

Georgia Institute of Technology1

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9:00 AM - DS02.11.04
Late News: Cu Atoms Induce a New Reconstruction in the MnGa(001) Surface—An Ab Initio Study

Ricardo Ruvalcaba1,Joseph Corbett2,Jonathan Guerrero1

National Autonomous University of Mexico1,The Ohio State University2

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9:15 AM - DS02.11.05
Spectral Quadrature for Large Scale First Principles Simulations of Crystal Defects

Swarnava Ghosh1

Oak Ridge National Laboratory1

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9:30 AM - *DS02.11.06
A New Ab Initio Tool for Uncovering the Ultrafast Response of Functional Correlated Materials

Talat Rahman1,Volodymyr Turkowski1,Shree Ram Acharya1

University of Central Florida1

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DS02.12: Electronic Structure Methods II
Session Chairs
Talat Rahman
Monday AM, December 6, 2021
DS02-Virtual

10:30 AM - *DS02.12.01
Modeling Polaron Transport in Defected Spinel Oxides

Maytal Caspary Toroker1

Technion-Israel Institute of Technology1

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11:00 AM - *DS02.12.03
Large-Scale Real-Space Electronic Structure Calculations

Vikram Gavini1,Sambit Das1,Bikash Kanungo1,Phani Motamarri2

University of Michigan1,Indian Institute of Science2

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11:30 AM - DS02.12.04
Systematic Evaluation of First Principles DFT+U+J Algorithms for the Fast and Accurate Modelling of Transition Metal Oxides

Daniel Lambert1,David O’Regan1

Trinity College Dublin1

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11:45 AM - DS02.12.05
Symmetry-Adapted Density Functional Theory

Abhiraj Sharma1,Phanish Suryanarayana1

Georgia Institute of Technology1

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12:00 PM - DS02.12.06
Ab Initio Random Structure Searching for Nonhydrostatic Environments

William Witt1,Chris Pickard1

University of Cambridge1

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12:15 PM - DS02.01.04
Computational Modeling of Materials for Organic Light Emitting Diodes

Alexander Yakubovich1,Alexey Odinokov1,Hyeonho Choi1

Samsung Advanced Institute of Technology1

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DS02.13: Machine Learning
Session Chairs
Milica Todorovic
Monday PM, December 6, 2021
DS02-Virtual

1:00 PM - *DS02.13.01
Atomic Cluster Expansion: Practice and Theory

Christoph Ortner1

University of British Columbia1

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1:30 PM - DS02.13.02
A Machine Learning Based Inorganic Crystal Forcefield Optimizer

Filip Dinic1,Zhibo Wang1,Oleksandr Voznyy1

University of Toronto1

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1:45 PM - DS02.13.03
Active Learning of Surrogate Interatomic Potentials from Large-Scale Simulations

Max Hodapp1,Alexander Shapeev1

Skolkovo Institute of Science and Technology1

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2:00 PM - DS02.13.04
Late News: Ultra-Fast Force Fields (UF3) Framework for Fitting Interpretable Machine-Learning Potentials

Richard Hennig1,Stephen Xie1,2,Matthias Rupp3

University of Florida1,NASA Ames Research Center2,University of Konstanz3

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2:15 PM - *DS02.13.05
A Density-Based Machine Learning Force Field for Nonbond Interactions

Lin-Wang Wang1

Lawrence Berkeley National Laboratory1

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2:45 PM - DS02.13.06
Machine Learning the Local Yield Surface in Model Glasses

Michael Falk1,Rahul Meena1,Spencer Fajardo1,Dihui Ruan1,Yannis Kevrekidis1,Michael Shields1

Johns Hopkins University1

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2021-12-07   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.14: Machine Learning Aided Models II
Session Chairs
Tuesday AM, December 7, 2021
DS02-Virtual

8:00 AM - DS02.14.01
Exciton-Phonon Coupling of Real-Size Quantum Dots by Machine-Learning Potential—An Excellent Agreement Between Theory and Experiment

Sungwoo Kang1,Youngho Kang2,Seungwu Han1

Seoul National University1,Incheon National University2

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8:15 AM - DS02.14.02
Synergistic Coupling in QM/MM Simulations of Dislocations via Machine Learning

Petr Grigorev1,James Kermode2,Mihai-Cosmin Marinica3,Thomas Swinburne1

CINaM Centre Interdisciplinaire de Nanoscience de Marseille1,School of Engineering, University of Warwick2,CEA, Service de Recherches de Métallurgie Physique3

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8:30 AM - *DS02.01.02
Realistic Description of Processes at Solid/Liquid Interfaces by Ab Initio Molecular Dynamics Simulations with Potential Control

Mira Todorova1,Sudarsan Surendralal1,Stefan Wippermann1,Florian Diessenbeck1,Jorg Neugebauer1

Max Planck Institute fuer Eisenforschung1

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DS02.15: Accelerated Methods II
Session Chairs
Richard Henning
Manon Michel
Tuesday AM, December 7, 2021
DS02-Virtual

10:30 AM - *DS02.15.01
How to Compute Transition Times?

Tony Lelièvre1

Ecole des Ponts1

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11:00 AM - DS02.15.02
Predicting Hydrogen Diffusivity in Amorphous Titania using Machine Learning-Assisted Adaptive Markov Chain Kinetic Monte Carlo Simulations

James Chapman1,Kyoung Kweon1,Nir Goldman1

Lawrence Livermore National Laboratory1

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11:15 AM - DS02.15.03
Degradation Evolution of Pt Alloy Nanoparticle via Kinetic Monte Carlo Simulation Driven by Neural Network Potentials

Jisu Jung1,Suyeon Ju1,Purun-hanul Kim1,Jisu Kim1,Seungwu Han1

Seoul National University1

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11:20 AM - DS02.15.04
Kinetic Monte Carlo Study of the Atomic Layer Deposition of Titanium Nitride

Sangtae Kim1,Hyungmin An1,Sangmin Oh1,Jiho Lee1,Seungwu Han1

Seoul National University1

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11:25 AM - *DS02.15.05
Active Learning for Accelerated Structure Search with BOSS

Milica Todorovic1

University of Turku1

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11:55 AM - DS02.15.06
Evaluation of Sampling Methods on Performance of Bayesian Parameter Estimation During Refinement of Empirical Molecular Dynamics Potentials

Troy Gustke1,Abhishek Sose1,Gaurav Anand1,Fangxi Wang1,Aditya (Ashi) Savara2,Sanket Deshmukh1

Virginia Tech1,Oak Ridge National Laboratory2

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12:10 PM - DS02.15.07
Extending the KineCluE Code to the Computation of Transport Coefficients in Concentrated Alloys

Pamela Camilos1,Thomas Schuler1,Maylise Nastar1

Commissariat à l’énergie atomique et aux énergies alternatives1

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DS02.16: Accelerated Methods III
Session Chairs
Youping Chen
Tony Lelièvre
Tuesday PM, December 7, 2021
DS02-Virtual

1:00 PM - *DS02.16.01
Accelerated Sampling in Bidimensional Particle Systems

Manon Michel1,Arnaud Guillin1

CNRS - Université Clermont-Auvergne1

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1:30 PM - DS02.16.02
Late News: Predictive Monte Carlo Modeling of Secondary Electron Emission Based on First Principles Calculations

Maciej Polak1,Ivana Matanovic2,Raul Gutierrez2,John Booske1,Edl Schamiloglu2,Dane Morgan1

University of Wisconsin - Madison1,The University of New Mexico2

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1:45 PM - DS02.16.03
Langevin Processes in Bounded-in-Position Domains—Application to Quasi-Stationary Distributions

Mouad Ramil1

CEA1

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2:00 PM - *DS02.16.04
Nested Sampling—Finding the Stable Phases and Calculating Phase Transitions Without a Fuss

Livia Bartok-Partay1,Noam Bernstein2,Albert Bartok1,Gyorgy Hantal3,Gabor Csanyi4

University of Warwick1,U.S. Naval Research Laboratory2,University of Natural Resources and Life Sciences3,University of Cambridge4

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2:30 PM - DS02.16.05
Optimal Resource Allocation in Parallel Trajectory Splicing

Andrew Garmon1,Vinay Ramakrishnaiah1,Danny Perez1

Los Alamos National Laboratory1

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DS02.17: Molecular Dynamics II
Session Chairs
Nikolas Provatas
Tuesday PM, December 7, 2021
DS02-Virtual

4:00 PM - *DS02.17.01
Transport Flux, One Unified Concept, Numerous Formulations and One Common Mistake

Youping Chen1,Adrian Diaz1

University of Florida1

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4:30 PM - DS02.17.02
Fiber-Matrix Interfacial Bonding and Its Effect in the Strength and Toughness of SiC/SiC Composite—A Molecular Dynamics Study

Fazle Elahi1,2,Zubaer Hossain1

University of Delaware1,Seagate Technology2

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4:45 PM - DS02.17.03
Simulation of Bistable [2]Rotaxane for Molecular Memory Application

Peiqiao Wu1,Prabir Patra1,Bhushan Dharmadhikari2,Xingguo Xiong1

University of Bridgeport1,Minnesota State University Mankato2

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4:50 PM - DS02.17.04
Understanding the Molecular-Level Interactions Between Polymers and Functionalized Metal-Organic Frameworks

Abhishek Sose1,Fangxi Wang1,Sanket Deshmukh1

Virginia Tech1

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5:05 PM - *DS02.17.05
Molecular Dynamics Using Non-Linear Charge Relaxation Models

Anders Niklasson1

Los Alamos National Laboratory1

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5:35 PM - DS02.17.06
Molecular Dynamics Simulations to Explore Crack Tip Behaviour in High Entropy Alloys

Sandeep Singh1,Avinash Parashar1

Indian Institute of Technology1

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5:50 PM - DS02.17.07
Interaction of Electron Beam and Gold Nanoparticles

Cuauhtémoc Valencia1,Jakob Schiotz1,Matthew Helmi Leth Larsen1,Thomas Hansen1,William Bang Lomholdt1,Pei Liu1

Denmark Technical University1

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2021-12-08   Show All Abstracts

Symposium Organizers

Enrique Martinez, Clemson University
David Aristoff, Colorado State University
Jutta Rogal, New York University
Gideon Simpson, Drexel University
DS02.18: Molecular Dynamics III
Session Chairs
Livia Bartok-Partay
Anders Niklasson
Wednesday AM, December 8, 2021
DS02-Virtual

8:00 AM - DS02.18.01
Late News: Kinetics of Vacancy Redistribution in the Vicinity of Edge Dislocation in Bcc Iron

Aleksei Gusev1,Andrei Nazarov1,2

ITEP of NRC "Kurchatov Insitute"1,NRNU MEPhI2

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8:05 AM - DS02.18.02
Late News: Multiscale Simulation of Atomic Structure in the Vicinity of Nanovoids and Evaluation of the Shifting Rates of the Void Surface Elements in bcc and fcc Metals

Andrei Nazarov1,2,Aleksey Melnikov1,Alexander Mikheev3,Irina Ershova1

National Research Nuclear University MEPhI1,Institute for Theoretical and Experimental Physics named by A.I. Alikhanov of NRC "Kurchatov Institute"2,The Kosygin State University of Russia3

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8:20 AM - DS02.18.03
Late News: Simulation Features of Atom Jumps at Constant Temperature and Under Different Pressure by Molecular Dynamics

Madina Boboqambarova1,Andrei Nazarov1,2

National Research Nuclear University MEPhI1,Institute for Theoretical and Experimental Physics named by A.I.Alikhanov of NRC "Kurchatov Institute"2

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8:35 AM - DS02.18.04
Unraveling Mechanisms of Interface Diffusion and Interfacial Creep in Metals, Semiconductors and Metal-Ceramic Composites

Ian Chesser1,Raj Koju1,Yuri Mishin1

George Mason University1

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8:50 AM - *DS02.18.05
Diffusion in Stationary and Moving Interfaces in Alloys

Yuri Mishin1,Raj Koju1,Ian Chesser1

George Mason Univ1

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9:20 AM - DS02.18.06
Charge Equilibration Model with Shielded Long-Range Coulomb for Molecular Dynamics Simulations

Udoka, Nwankwo1,Nicolas Onofrio1,Chi-Hang Lam1

The Hong Kong Polytechnic University1

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9:25 AM - DS02.18.07
Energy Absorption Capabilities of BNNS Reinforced Polyethylene Nanocomposites—A Compressive Shock Behavior

Ankur Chaurasia1,Avinash Parashar1

Indian Institute of Technology Roorkee1

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DS02.19: Coarse Grain Models V
Session Chairs
Lin-Wang Wang
Wednesday AM, December 8, 2021
DS02-Virtual

10:30 AM - DS02.19.01
Recent Theoretical Development of Py-Chemshell for Calculating Vibrational Properties of Transition Metal Containing Zeolites

Jingcheng Guan1,You Lu2,Thomas Keal2,Andrew Beale3,C. Richard Catlow1,Alexey Sokol1

University College London1,Daresbury Laboratory, STFC2,Rutherford Appleton Laboratory, STFC3

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10:45 AM - DS02.19.02
Late News: Multiscale Modelling of Interdiffusion and Kirkendall Effect in Fe-Ni System at Different Temperatures

Grigory Sergeev1,Vladlena Makarova1,Andrei Nazarov1,2

National Research Nuclear University “MEPhI” (Moscow Engineering Physics Institute)1,Institute for Theoretical and Experimental Physics named by A.I. Alikhanov of NRC "Kurchatov Institute"2

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10:50 AM - *DS02.19.03
Multiscale Quantum-Atomistic and Atomistic-Continuum Modelling of Crack Propagation and Dislocation Motion

James Kermode1

University of Warwick1

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11:20 AM - *DS02.19.04
Phase Field Crystal Modelling of Orientation Gradients in Rapidly Solidified Aluminum

Nikolas Provatas1,Paul Jreidini1,Tatu Pinomaa2,Jörg M.K. Wiezorek3,Joseph McKeown4,Anssi Laukkanen2

McGill University1,VTT Technical Research Centre of Finland Ltd2,University of Pittsburgh3,Lawrence Livermore National Laboratory4

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11:50 AM - DS02.19.06
Computing the Local Yield Surface in 3D Model Glasses to Predict Plastic Events

Spencer Fajardo1,Dihui Ruan1,Sylvain Patinet2,Michael Falk1

Johns Hopkins University1,École Supérieure de Physique et de Chimie Industrielles2

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DS02.20: Coarse Grain Models III
Session Chairs
Enrique Martinez
Wednesday PM, December 8, 2021
DS02-Virtual

1:00 PM - *DS02.20.01
High-Performance Quasicontinuum for Multilattice 3D Systems

Ellad Tadmor1,Stephen Whalen1,Woo Kyun Kim2

University of Minnesota1,University of Cincinnati2

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1:30 PM - DS02.20.02
Novel Methodology for Computing Interactions Between Curved Fibers

Anirban Pal1

West Texas A&M University1

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1:45 PM - *DS02.20.03
Towards Predicting Non-Equilibrium Material Response

Celia Reina1,Shenglin Huang1,Steve Fitzgerald2

University of Pennsylvania1,University of Leeds2

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2:15 PM - DS02.20.04
Coarse-Grained Molecular Dynamics Simulations of poly(N-isopropylacrylamide)-Peptide Conjugates

Soumil Joshi1,Sanket Deshmukh1

Virginia Tech1

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2:30 PM - DS02.20.05
Bayesian Uncertainty Quantification of Coarse-Grained (CG) Embedded Atom Method (EAM) Potentials for FCC Metals

Abhishek Sose1,Troy Gustke1,Fangxi Wang1,Aditya (Ashi) Savara2,Sanket Deshmukh1

Virginia Tech1,Oak Ridge National Laboratory2

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DS02.21: Coarse Grain Models IV
Session Chairs
Ellad Tadmor
Wednesday PM, December 8, 2021
DS02-Virtual

4:00 PM - DS02.21.01
Investigation of Molecular Mechanism of MOF-5 Self-Assembly Using Coarse-Grained Models

Fangxi Wang1,Abhishek Sose1,Praveen Thallapally2,Sanket Deshmukh1

Virginia Tech1,Pacific Northwest National Laboratory2

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4:15 PM - DS02.21.02
Development of Nonbonded Interactions Between Coarse-Grained Metal and Solvents

Fangxi Wang1,Soumil Joshi1,Abhishek Sose1,Sanket Deshmukh1

Virginia Tech1

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4:30 PM - DS02.21.03
Development of Temperature and Solvent Transferable Coarse-Grained Polystyrene Model

Fangxi Wang1,Yaxin An1,Soumil Joshi1,Sanket Deshmukh1

Virginia Tech1

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4:35 PM - DS02.21.04
Permeability of Bicontinuous Nanoporous Media

Chang Liu1,Paulo Branicio1

University of Southern California1

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4:40 PM - DS02.21.05
Predicting Plasticity in 2D Model Metallic Glasses Using the Local Yield Stress and Diffusion Maps

Rahul Meena1,Michael Shields1,Dimitris G. Giovanis1,Michael Falk1,Dihui Ruan1,Spencer Fajardo1,Yannis Kevrekidis1,Thomas Hardin2,Michael Chandross2

Johns Hopkins University1,Sandia National Laboratories2

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4:45 PM - DS02.21.06
Late News: (Garcia High School Student) Investigating the Atomistic Mechanism of Fibrinogen Inhibition by P12

Sophia Cai1,LeAnn Tai2,Bernard Essuman3

Barrington High School1,Arnold O. Beckman High School2,Stony Brook University, The State University of New York3

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4:50 PM - DS02.21.07
Late News: Multi-Scale Multi-Physics Framework for Field Inversion of Organic Photovoltaic Morphology Evolution

Balaji Sesha Sarath Pokuri1,Olga Wodo2,Baskar Ganapathysubramanian1

Iowa State University1,SUNY Buffalo2

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DS02.00: General Session
Session Chairs
Enrique Martinez
Wednesday PM, December 8, 2021
DS02-Virtual

4:00 PM - *DS02.09.07
Bounding and Propagating Uncertainty in Atomistic Exploration

Thomas Swinburne1,2

CNRS1,CINaM, Aix-Marseille Université2

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4:30 PM - *DS02.01.03
Many-Body Approaches for Excitations In Solids—Current Limitations and Perspectives Towards Exascale Performance

Claudia Draxl1,Ronaldo Pela1,Benedikt Maurer1,Andris Gulans2,Felix Henneke3

Humboldt-Universität zu Berlin1,University of Latvia2,Freie Universität Berlin3

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5:00 PM - DS02.01.07
New Methods for the Theory of Spin-Lattice Coupling in Magnetic Materials at High Temperature

Bjorn Alling1

Linkoping University1

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5:15 PM - *DS02.01.06
From Moiré Excitons to Charge and Energy Transfer in 2D van der Waals Heterostructures

Gang Lu1

California State University Northridge1

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