Chemical Physics at the Middle Scales of Soft Matter I

Presentations

• Elucidating the mechanisms of synthesis of zeolites using data science and molecular simulation

  ORAL · Invited

  March 8, 2023, 2:30 PM – March 8, 2023, 3:06 PM

  Presenters

  • Valeria Molinero

    University of Utah

  Authors

  • Valeria Molinero

    University of Utah

  • Subramanian K Sankaranarayanan

    University of Illinois, Argonne National, University of Illinois Chicago, Argonne National Laboratory

  • Debdas Dhabal

    University of Utaah

  • Andressa A Bertolazzo

    The University of Utah

  • Suvo Banik

    University of Illinois Chicago

  • Henry Chan

    Argonne National Laboratory

  • Carlos Chu-Jon

    The University of Utah

  • Aditya Koneru

    University of Illinois Chicago

  • Sukriti Manna

    Argonne National Laboratory

  View abstract →

• Novel analysis of structural dynamics of small bimetallic clusters

  ORAL

  March 8, 2023, 3:06 PM – March 8, 2023, 3:18 PM

  Presenters

  • Darya Aleinikava

    Benedictine University

  Authors

  • Darya Aleinikava

    Benedictine University

  • Julius Jellinek

    Argonne National Laboratory

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• A nonadiabatic generalized-dividing-surface instanton rate theory

  ORAL

  March 8, 2023, 3:18 PM – March 8, 2023, 3:30 PM

  Publication: Zarotiadis, R. A., Lawrence, J. E., Richardson, J. O., "A nonadiabatic generalized-dividing-surface instanton rate theory", Manuscript in preparation.

  Presenters

  • Rhiannon A Zarotiadis

    ETH Zurich

  Authors

  • Rhiannon A Zarotiadis

    ETH Zurich

  • Joseph E Lawrence

    ETH Zurich

  • Jeremy O Richardson

    ETH Zurich

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• Middle Scales of Complex Materials

  ORAL · Invited

  March 8, 2023, 3:30 PM – March 8, 2023, 4:06 PM

  Publication: X. Wei, Y. Zhao, Y. Zhuang and R. Hernandez, "Building Blocks for Autonomous Computing Materials: Dimers, Trimers and Tetramers," J. Chem. Phys., 155, 154704 (2021). (10.1063/5.0064988)
  A. E. Clark, H. Adams, R. Hernandez, A. I. Krylov, A. M. N. Niklasson, S. Sarupria, Y. Wang, S. M. Wild and Q. Y. Yang, "The Middle Science: Traversing Scale In Complex Many-body Systems," ACS Central Science 7, 1271 (2021). (10.1021/acscentsci.1c00685)
  M. Bathe, R. Hernandez, T. Komiyama, R. Machiraju and S. Neogi, "Autonomous Computing Materials," ACS Nano 15, 3586 (2021). (10.1021/acsnano.0c09556)
  Q. Cui, R. Hernandez, S. E. Mason, T. Frauenheim, J. A. Pedersen, and F. Geiger, "Mini-review. Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies," J. Phys. Chem. B 120, 7297 (2016). (Featured on the cover) (doi:10.1021/acs.jpcb.6b03976)

  Presenters

  • Rigoberto Hernandez

    Johns Hopkins University

  Authors

  • Rigoberto Hernandez

    Johns Hopkins University

  View abstract →

• Realizability of Iso-$g_2$ Processes via Effective Pair Interactions

  ORAL

  March 8, 2023, 4:06 PM – March 8, 2023, 4:18 PM

  Presenters

  • Haina Wang

    Princeton University

  Authors

  • Haina Wang

    Princeton University

  • Frank H Stillinger

    Princeton University

  • Salvatore Torquato

    Princeton University

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• A differential lithium isotope effect on amorphous calcium phosphate formation at the nanoscale

  ORAL

  March 8, 2023, 4:18 PM – March 8, 2023, 4:30 PM

  Publication: A differential lithium isotope effect on the in vitro growth of calcium phosphate (planned paper)

  Presenters

  • Manisha Patel

    University of California, Santa Barbara

  Authors

  • Manisha Patel

    University of California, Santa Barbara

  • Joshua Straub

    University of California, Santa Barbara

  • Matt Helgeson

    University of California, Santa Barbara

  • Matthew Fisher

    University of California, Santa Barbara

  • Mesopotamia Nowotarski

    University of California, Santa Barbara

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• Deep Learning Potential Molecular Dynamics Simulation of Chemical Conversion-Absorption Coupling of CO₂ at Air-Reactive Deep Eutectic Solvent Interface

  ORAL

  March 8, 2023, 4:30 PM – March 8, 2023, 4:42 PM

  Publication: (1) U. L. Abbas, Q. Qiao, M. T. Nguyen, J. Shi, Q. Shao, AIChE Journal, 68(2022) e17382.
  (2) U. L. Abbas, Q. Qiao, M. T. Nguyen, J. Shi, Q. Shao, AIChE Journal, 67(2022) e17427.

  Presenters

  • Manh Tien Nguyen

    National Energy Technology Laboratory

  Authors

  • Yuhua Duan

    Natl Energy Technology Lab

  • Manh Tien Nguyen

    National Energy Technology Laboratory

  • Qing Shao

    University of Kentucky

  • Yueh-Lin Lee

    Natl Energy Technology Lab, National Energy Technology Laboratory

  • Fan Shi

    National Energy Technology Laboratory

  View abstract →

• Atomic graph-based symmetry recovery for machine learning force fields.

  ORAL

  March 8, 2023, 4:42 PM – March 8, 2023, 4:54 PM

  Presenters

  • Anton Charkin-Gorbulin

    University of Mons

  Authors

  • Anton Charkin-Gorbulin

    University of Mons

  • Igor Poltavsky

    University of Luxembourg

  • Alexandre Tkatchenko

    University of Luxembourg, University of Luxembourg Limpertsberg

  View abstract →

• Complete machine learning description of chemical reactions in solution

  ORAL

  March 8, 2023, 4:54 PM – March 8, 2023, 5:06 PM

  Publication: https://doi.org/10.1021/acs.jctc.2c00400

  Presenters

  • Timothée Devergne

    Sorbonne université

  Authors

  • Timothée Devergne

    Sorbonne université

  • Leon Huet

    Sorbonne université-IMPMC

  • Théo Magrino

    Sorbonne université-IMPMC

  • Arthur France-Lanord

    CNRS-IMPMC, CNRS - IMPMC

  • Fabio Pietrucci

    Sorbonne université-IMPMC, Sorbonne Université - IMPMC

  • A. Marco Saitta

    Sorbonne université-IMPMC, Sorbonne University, Sorbonne Université - IMPMC

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• Improving physically predictive force field by adding many body effect corrections with machine learning

  ORAL

  March 8, 2023, 5:06 PM – March 8, 2023, 5:18 PM

  Presenters

  • Seungwon Jeong

    Pohang University of Science and Technology

  Authors

  • Seungwon Jeong

    Pohang University of Science and Technology

  • Chang Yun Son

    Pohang Univ of Sci & Tech

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• Interpretation of autoencoder-learned collective variables using Morse-Smale complex: an application on molecular trajectories

  ORAL

  March 8, 2023, 5:18 PM – March 8, 2023, 5:30 PM

  Presenters

  • Shao Chun Lee

    University of Illinois at Urbana-Champaign

  Authors

  • Shao Chun Lee

    University of Illinois at Urbana-Champaign

  • Y Z

    University of Michigan at Ann Arbor, University of Michigan

  View abstract →