Advances in simulation and modeling of liquid solutions and solid-liquid interfaces II

Presentations

• Multiscale simulations of electrochemical corrosion at metal-solution interfaces

  ORAL · Invited

  March 19, 2025, 6:00 PM – March 19, 2025, 6:36 PM

  Presenters

  • Brandon Wood

    Lawrence Livermore National Lab

  Authors

  • Brandon Wood

    Lawrence Livermore National Lab

  • Tuan Anh Pham

    Lawrence Livermore National Laboratory, LLNL

  • Christine A Orme

    Lawrence Livermore Natl Lab

  • Tae Wook Heo

    Lawrence Livermore National Laboratory

  • Penghao Xiao

    Dept. of Physics & Atmospheric Science, Dalhousie University, 1453 Lord Dalhousie Drive, B3H 4R2, Halifax, NS, Canada, Dalhousie University

  View abstract →

• Photoelectrochemical production of Hydrogen Peroxide: A Computational Study from First Principles

  ORAL

  March 19, 2025, 6:36 PM – March 19, 2025, 6:48 PM

  Presenters

  • Matthew Bousquet

    University of Chicago

  Authors

  • Matthew Bousquet

    University of Chicago

  • Giulia Galli

    University of Chicago

  • Francois Gygi

    University of California, Davis

  • Alex Martinson

    Argonne National Lab

  View abstract →

• First Principles Study of Li-Ion Complex Binding on Lithium Metal Surfaces

  ORAL

  March 19, 2025, 6:48 PM – March 19, 2025, 7:00 PM

  Presenters

  • Alex Smith

    Department of Chemistry, Columbia University

  Authors

  • Alex Smith

    Department of Chemistry, Columbia University

  • Zachary K Goldsmith

    Department of Chemistry, Columbia University

  • Richard A Friesner

    Department of Chemistry, Columbia University

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• The free energy surface of the oxygen evolution reaction at BiVO₄-water interfaces

  ORAL

  March 19, 2025, 7:00 PM – March 19, 2025, 7:12 PM

  Presenters

  • Yongbin Zhuang

    Federal Institute of Technology (EPFL)

  Authors

  • Yongbin Zhuang

    Federal Institute of Technology (EPFL)

  • Alfredo Pasquarello

    Federal Institute of Technology (EPFL)

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• Ab Initio Investigation of the Interfaces between III-V Semiconductors and Electrolytes

  ORAL

  March 19, 2025, 7:12 PM – March 19, 2025, 7:24 PM

  Presenters

  • Sofia Apergi

    INSA Rennes

  Authors

  • Sofia Apergi

    INSA Rennes

  • Sreejith Pallikkara Chandrasekharan

    INSA Rennes, Univ Rennes, INSA Rennes, CNRS, Institut FOTON – UMR 6082, F-35000 Rennes, France

  • Charles Cornet

    INSA Rennes, Univ Rennes, INSA Rennes, CNRS, Institut FOTON – UMR 6082, F-35000 Rennes, France

  • Laurent Pedesseau

    INSA Rennes, Univ Rennes, INSA Rennes, CNRS, Institut FOTON – UMR 6082, F-35000 Rennes, France

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• Modeling the Complexity of Electrochemical Environment with Grand Canonical Density Functional Theory

  ORAL · Invited

  March 19, 2025, 7:24 PM – March 19, 2025, 8:00 PM

  Publication: D. Le, "An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment", ChemRxiv (2023) doi: 10.26434/chemrxiv-2023-z2n4n<br>K. Shi, D. Le, T. Panagiotakopoulos, T. S. Rahman, and X. Feng, "Effect of Ammonium-Based Cations on CO2 Electroreduction", Submitted,<br>

  Presenters

  • Duy Le

    University of Central Florida

  Authors

  • Duy Le

    University of Central Florida

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• Nanopore Confinement Alters Hydronium and Hydroxide Ion Diffusion Dynamics

  ORAL

  March 19, 2025, 8:00 PM – March 19, 2025, 8:12 PM

  Presenters

  • Marcos Calegari Andrade

    Lawrence Livermore National Laboratory, University of California, Santa Cruz

  Authors

  • Marcos Calegari Andrade

    Lawrence Livermore National Laboratory, University of California, Santa Cruz

  • Margaret Berrens

    Lawrence Livermore National Laboratory

  • Tuan Anh Pham

    Lawrence Livermore National Laboratory, LLNL

  View abstract →

• The Electrical Double Layer of Water-in-Salt Electrolytes: the Distribution of Ionic Associations and Hydration

  ORAL

  March 19, 2025, 8:12 PM – March 19, 2025, 8:24 PM

  Presenters

  • Zachary AH Goodwin

    University of Oxford, Harvard University

  Authors

  • Daniel M Markiewitz

    Massachusetts Institute of Technology

  • Zachary AH Goodwin

    University of Oxford, Harvard University

  • Qianlu Zheng

    University of Illinois at Urbana–Champaign

  • Michael McEldrew

    Massachusetts Institute of Technology

  • Rosa M Espinosa-Marzal

    University of Illinois at Urbana-Champaign

  • Martin Z Bazant

    Massachusetts Institute of Technology

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• Simulation of coarse-grained ionic liquid models at the electrode-electrolyte interface

  ORAL

  March 19, 2025, 8:24 PM – March 19, 2025, 8:36 PM

  Presenters

  • Sergiy Markutsya

    St. Ambrose University

  Authors

  • Sergiy Markutsya

    St. Ambrose University

  • John W Lawson

    NASA Ames Research Center

  • Justin B Haskins

    NASA Ames Research Center

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 19, 2025, 8:36 PM – March 19, 2025, 8:48 PM

  View abstract →

• Ammonium Cations for Enhancing Hydrogen Evolution Reaction: A GC-AIMD study*

  ORAL

  March 19, 2025, 8:48 PM – March 19, 2025, 9:00 PM

  Presenters

  • Theodoros Panagiotakopoulos

    University of Central Florida

  Authors

  • Theodoros Panagiotakopoulos

    University of Central Florida

  • John W Janisch

    University of Central Florida

  • Duy Le

    University of Central Florida

  • Talat S Rahman

    University of Central Florida

  View abstract →