Computational Materials Design and Discovery -- Potential Models and Molecular Dynamics

Presentations

• Deep neural networks to accelerate and reproduce DFT

  ORAL

  March 8, 2019, 8:00 AM – March 8, 2019, 8:12 AM

  Presenters

  • Linda Hung

    • Toyota Research Institute

  Authors

  • Linda Hung

    • Toyota Research Institute

  • Brian Rohr

    • Chemical Engineering, Stanford University

  • Kristopher S Brown

    • Chemical Engineering, Stanford University

  • Michael Statt

    • Chemical Engineering, Stanford University

  • Patrick Herring

    • Toyota Research Institute

  • Arjun Bhargava

    • Toyota Research Institute

  • Ha-Kyung Kwon

    • Toyota Research Institute

  • Santosh Suram

    • Toyota Research Institute

  • Muratahan Aykol

    • Toyota Research Institute

  • Jens Hummelshøj

    • Toyota Research Institute

  View abstract →

• MAISE package: Materials prediction accelerated with neural network potentials

  ORAL

  March 8, 2019, 8:12 AM – March 8, 2019, 8:24 AM

  Presenters

  • Aleksey Kolmogorov

    • Binghamton University
    • Department of Physics, Applied Physics and Astronomy, Binghamton University
    • Physics, Applied Physics and Astronomy, Binghamton University

  Authors

  • Aleksey Kolmogorov

    • Binghamton University
    • Department of Physics, Applied Physics and Astronomy, Binghamton University
    • Physics, Applied Physics and Astronomy, Binghamton University

  • Samad Hajinazar

    • Binghamton University
    • Physics, Applied Physics and Astronomy, Binghamton University

  • Ernesto D. Sandoval

    • Binghamton University
    • Physics, Applied Physics and Astronomy, Binghamton University

  View abstract →

• Accelerating superalloy discovery using moment tensor potentials

  ORAL

  March 8, 2019, 8:24 AM – March 8, 2019, 8:36 AM

  Presenters

  • Hayden Oliver

    • Brigham Young University

  Authors

  • Hayden Oliver

    • Brigham Young University

  • Brayden Bekker

    • Brigham Young University

  • Chandramouli Nyshadham

    • Brigham Young University

  • Carlos Alberto Leon Chinchay

    • Brigham Young University

  • Gus Hart

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

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• Using machine learning interatomic potentials for finding CoNiTi ternaries

  ORAL

  March 8, 2019, 8:36 AM – March 8, 2019, 8:48 AM

  Presenters

  • Carlos Alberto Leon Chinchay

    • Brigham Young University

  Authors

  • Carlos Alberto Leon Chinchay

    • Brigham Young University

  • Wiley S Morgan

    • Brigham Young University

  • Gus Hart

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

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• Exploring Materials Space with Machine Learning

  ORAL

  March 8, 2019, 8:48 AM – March 8, 2019, 9:00 AM

  Presenters

  • Brayden Bekker

    • Brigham Young University

  Authors

  • Brayden Bekker

    • Brigham Young University

  • Hayden Oliver

    • Brigham Young University

  • Chandramouli Nyshadham

    • Brigham Young University

  • Alexander Shapeev

    • Skolkovo Institute of Science and Technology

  • Gus Hart

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

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• Combined cluster and atomic displacement expansion for solid solutions and magnetism

  ORAL

  March 8, 2019, 9:00 AM – March 8, 2019, 9:12 AM

  Presenters

  • Kevin Garrity

    • National Institute of Standards and Technology
    • MML, National institute of standards and technology, MD, USA
    • Materials Measurment Laboratory, National Institute of Standards and Technology

  Authors

  • Kevin Garrity

    • National Institute of Standards and Technology
    • MML, National institute of standards and technology, MD, USA
    • Materials Measurment Laboratory, National Institute of Standards and Technology

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• High-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential

  ORAL

  March 8, 2019, 9:12 AM – March 8, 2019, 9:24 AM

  Presenters

  • Atsuto Seko

    • Kyoto University

  Authors

  • Atsuto Seko

    • Kyoto University

  • Atsushi Togo

    • Kyoto University

  • Isao Tanaka

    • Kyoto University
    • Department of Materials Science and Engineering, Kyoto University
    • Materials Science and Engineering, Kyoto university

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• The second-principles MULTIBINIT software project

  ORAL

  March 8, 2019, 9:24 AM – March 8, 2019, 9:36 AM

  Presenters

  • Fabio Ricci

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium
    • University of Liege

  Authors

  • Fabio Ricci

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium
    • University of Liege

  • Alexandre Martin

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

  • Marcus Schmitt

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

  • Jordan Bieder

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

  • Xu He

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

  • Eric Bousquet

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

  • Matthieu J. Verstraete

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium

  • Philippe Ghosez

    • Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Belgium
    • Université de Liège

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• Structural Deformations in Graphene under Laser Ablation

  ORAL

  March 8, 2019, 9:36 AM – March 8, 2019, 9:48 AM

  Presenters

  • Mohammad Alaghemandi

    • Boston University

  Authors

  • Mohammad Alaghemandi

    • Boston University

  • Michelle Y. Sander

    • Boston University

  • Sahar Sharifzadeh

    • Boston University
    • Department of Electrical and Computer Engineering, Boston University

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• Atomistic investigation of a carbonization process for C/H/O/N-based polymers with use of the reactive potentials: ReaxFF

  ORAL

  March 8, 2019, 9:48 AM – March 8, 2019, 10:00 AM

  Presenters

  • Malgorzata Kowalik

    • Mechanical Engineering, PSU

  Authors

  • Malgorzata Kowalik

    • Mechanical Engineering, PSU

  • Chowdhury M. Ashraf

    • Mechanical Engineering, PSU

  • Adri C. T. van Duin

    • Mechanical Engineering, PSU

  View abstract →

• Molecular Dynamics Investigations of the Mechanical Properties of Heterogeneous Structures Composed of Graphene Sheets, Graphene Ribbons, and Boron Nitride Sheets

  ORAL

  March 8, 2019, 10:00 AM – March 8, 2019, 10:12 AM

  Presenters

  • Cuiying Jian

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology
    • Massachusetts Institute of Technology

  Authors

  • Cuiying Jian

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology
    • Massachusetts Institute of Technology

  • Nicola Ferralis

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology
    • Massachusetts Institute of Technology

  • Jeffrey C Grossman

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology
    • Massachusetts Institute of Technology
    • Materials Science and Engineering, Massachusetts Institute of Technology

  View abstract →

• Toward Sustainable Asphaltic Materials: A Molecular Dynamics (MD) Investigation of Bio-oil Modified Asphalt

  ORAL

  March 8, 2019, 10:12 AM – March 8, 2019, 10:24 AM

  Presenters

  • Iskinder Arsano

    • The University of Akron
    • University of Akron

  Authors

  • Iskinder Arsano

    • The University of Akron
    • University of Akron

  • Kshitij C Jha

    • The University of Akron

  • Mesfin Tsige

    • The University of Akron
    • University of Akron

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• Computational design of organic molecules for reducing friction at the nanoscale

  ORAL

  March 8, 2019, 10:24 AM – March 8, 2019, 10:36 AM

  Presenters

  • Jing Yang

    • Chemical Engineering, Massachusetts Institute of Technology

  Authors

  • Jing Yang

    • Chemical Engineering, Massachusetts Institute of Technology

  • Jon Paul Janet

    • Chemical Engineering, Massachusetts Institute of Technology

  • Fang Liu

    • Chemical Engineering, Massachusetts Institute of Technology

  • Heather J Kulik

    • Chemical Engineering, Massachusetts Institute of Technology

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• Machine-Learning Provides New Insights into the Coil-to-Globule Transitions of Thermosensitive Polymers

  ORAL

  March 8, 2019, 10:36 AM – March 8, 2019, 10:48 AM

  Presenters

  • Sanket Deshmukh

    • Chemical Engineering, Virginia Tech

  Authors

  • Karteek Kumar Bejagam

    • Chemical Engineering, Virginia Tech

  • Yaxin An

    • Chemical Engineering, Virginia Tech

  • Samrendra Singh

    • CNH Industrial

  • Sanket Deshmukh

    • Chemical Engineering, Virginia Tech

  View abstract →

• Bayesian inference of grain growth prediction via multi-phase-field models

  ORAL

  March 8, 2019, 10:48 AM – March 8, 2019, 11:00 AM

  Presenters

  • Hiromichi Nagao

    • University of Tokyo

  Authors

  • Hiromichi Nagao

    • University of Tokyo

  • Shin-ichi Ito

    • University of Tokyo
    • The University of Tokyo

  • Takashi Kurokawa

    • University of Tokyo

  • Tadashi Kasuya

    • University of Tokyo

  • Junya Inoue

    • University of Tokyo

  View abstract →