Modeling the Electrochemical Interface and Aqueous Solutions I

Presentations

• Electrodes in aqueous electrolyte: modeling challenges and surprises

  ORAL · Invited

  March 17, 2022, 3:00 PM – March 17, 2022, 3:36 PM

  Publication: Beyond the standard models of computational electrochemistry (Under review)
  
  Interfacial water asymmetry at ideal electrochemical interfaces (Under review)
  
  Resolving the Geometry/Charge Puzzle of the c(2 × 2)-Cl Cu(100) Electrode
  https://doi.org/10.1021/acs.jpclett.0c03115
  
  Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations
  https://doi.org/10.1063/1.5024219
  
  The electrochemical interface in first-principles calculations
  https://doi.org/10.1016/j.surfrep.2020.100492

  Presenters

  • Kathleen Schwarz

    • NIST

  Authors

  • Kathleen Schwarz

    • NIST

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• Power generation in Janus nanopores: Insights from All-atoms MD simulations.

  ORAL

  March 17, 2022, 3:36 PM – March 17, 2022, 3:48 PM

  Presenters

  • Joan M Montes de Oca

    • University of Chicago

  Authors

  • Joan M Montes de Oca

    • University of Chicago

  • Johnson Dhanasekaran

    • University of Chicago

  • Juan De Pablo

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago

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• Understanding photocatalytic water oxidation in SrTiO₃ [001] surfaces

  ORAL

  March 17, 2022, 3:48 PM – March 17, 2022, 4:00 PM

  Presenters

  • Vidushi Sharma

    • Theoretical Division (T-1), and Center for Nonlinear Studies, Los Alamos National Laboratory

  Authors

  • Vidushi Sharma

    • Theoretical Division (T-1), and Center for Nonlinear Studies, Los Alamos National Laboratory

  • Amanda Lai

    • Department of Physics and Astronomy, Stony Brook University

  • Benjamin Bein

    • Department of Physics and Astronomy, Stony Brook University

  • Betul Pamuk

    • Cornell University
    • School of Applied and Engineering Physics, Cornell University

  • Cyrus E Dreyer

    • Department of Physics and Astronomy, Stony Brook University, and CCQ Flatiron Institute
    • Stony Brook University (SUNY)
    • State Univ of NY - Stony Brook

  • Matthew Dawber

    • Department of Physics and Astronomy, Stony Brook University

  • Marivi Fernandez-Serra

    • Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University
    • Stony Brook University

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• Molecular dynamics simulations of electrical double layer capacitance and polarizability.

  ORAL

  March 17, 2022, 4:00 PM – March 17, 2022, 4:12 PM

  Publication: Bolton M. Tran, Michael J. Janik and Scott T. Milner, Dielectric and capacitive behavior of the electrical double layer modeled in a classical molecular dynamics simulation, manuscript in preparation.

  Presenters

  • Bolton M Tran

    • Pennsylvania State University

  Authors

  • Bolton M Tran

    • Pennsylvania State University

  • Scott T Milner

    • Pennsylvania State University

  • Michael J Janik

    • Pennsylvania State University

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• Development of a quantitative down-selection descriptor for electrochemical oxidation

  ORAL

  March 17, 2022, 4:12 PM – March 17, 2022, 4:24 PM

  Presenters

  • Lauren N Walters

    • Northwestern University

  Authors

  • Lauren N Walters

    • Northwestern University

  • James M Rondinelli

    • Northwestern University

  • Emily L Wang

    • Northwestern University

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• Computational and Experimental Insights into the BiVO₄ (010) surface and interface for water-splitting applications

  ORAL

  March 17, 2022, 4:24 PM – March 17, 2022, 4:36 PM

  Presenters

  • Wennie Wang

    • University of Chicago

  Authors

  • Wennie Wang

    • University of Chicago

  • Adam Hilbrands

    • University of Wisconsin-Madison

  • Chenyu Zhou

    • Brookhaven National Laboratory

  • Emily Chen

    • University of Chicago

  • Marco Favaro

    • Helmholtz-Zentrum Berlin

  • David E Starr

    • Helmholtz-Zentrum Berlin

  • Kyoung-Shin Choi

    • University of Wisconsin-Madison

  • Mingzhao Liu

    • Brookhaven National Laboratory
    • Brookhaven National Lab

  • Giulia Galli

    • University of Chicago
    • University of Chicago and Argonne National Laboratory

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• Polarization of disc and ring electrodes in high-conductivity electrolyte solutions

  ORAL

  March 17, 2022, 4:36 PM – March 17, 2022, 4:48 PM

  Publication: A paper is currently being drafted on this work.

  Presenters

  • Kenneth Yamamoto

    • Southern Methodist University

  Authors

  • Kenneth Yamamoto

    • Southern Methodist University

  • Anıl Köklü

    • King Abdullah University of Science and Technology

  • Ali Beskok

    • Southern Methodist University

  • Vladimir S Ajaev

    • Southern Methodist University

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• Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments

  ORAL

  March 17, 2022, 4:48 PM – March 17, 2022, 5:00 PM

  Publication: Z. F. Ye, A. Prominski, B. Z. Tian, G. Galli. Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments, PNAS, 2021, accepted.

  Presenters

  • Zifan Ye

    • University of Chicago

  Authors

  • Zifan Ye

    • University of Chicago

  • Aleksander Prominski

    • University of Chicago

  • Bozhi Tian

    • University of Chicago

  • Giulia Galli

    • University of Chicago
    • University of Chicago and Argonne National Laboratory

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• Structural insights into sodium chloride solutions from state-of-the-art neural network potentials

  ORAL

  March 17, 2022, 5:00 PM – March 17, 2022, 5:12 PM

  Presenters

  • Chunyi Zhang

    • Temple University

  Authors

  • Chunyi Zhang

    • Temple University

  • Shuwen Yue

    • Princeton University

  • Athanassios Panagiotopoulos

    • Princeton University

  • Michael Klein

    • Temple University

  • Xifan Wu

    • Temple University

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• Molecular dynamics simulations for the molecular polarization of salt-free and salt-containing liquids with Stockmayer fluids and ensemble neural networks

  ORAL

  March 17, 2022, 5:12 PM – March 17, 2022, 5:24 PM

  Presenters

  • Issei Nakamura

    • Michigan Technological University

  Authors

  • Issei Nakamura

    • Michigan Technological University

  • Tong Gao

    • Michigan Technological University

  • Amalie L Frischknecht

    • Sandia National Laboratories

  • Mark J Stevens

    • Sandia National Laboratories

  View abstract →