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Chemical Physics at the Middle Scales of Soft Matter I

FOCUS · N04 · ID: 1068004

Presentations

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

    ORAL · Invited

    –

    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 →

  • A nonadiabatic generalized-dividing-surface instanton rate theory

    ORAL

    –

    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

    View abstract →

  • Middle Scales of Complex Materials

    ORAL · Invited

    –

    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)<br>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)<br>M. Bathe, R. Hernandez, T. Komiyama, R. Machiraju and S. Neogi, "Autonomous Computing Materials," ACS Nano 15, 3586 (2021). (10.1021/acsnano.0c09556)<br> 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 →

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

    ORAL

    –

    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

    View abstract →

  • Deep Learning Potential Molecular Dynamics Simulation of Chemical Conversion-Absorption Coupling of CO<sub>2</sub> at Air-Reactive Deep Eutectic Solvent Interface

    ORAL

    –

    Publication: (1) U. L. Abbas, Q. Qiao, M. T. Nguyen, J. Shi, Q. Shao, AIChE Journal, 68(2022) e17382.<br>(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 →

  • Complete machine learning description of chemical reactions in solution

    ORAL

    –

    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

    View abstract →