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, 3:00 PM – March 19, 2025, 3:36 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, 3:36 PM – March 19, 2025, 3:48 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, 3:48 PM – March 19, 2025, 4:00 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

  View abstract →

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

  ORAL

  March 19, 2025, 4:00 PM – March 19, 2025, 4:12 PM

  Presenters

  • Yongbin Zhuang

    • Federal Institute of Technology (EPFL)

  Authors

  • Yongbin Zhuang

    • Federal Institute of Technology (EPFL)

  • Alfredo Pasquarello

    • Federal Institute of Technology (EPFL)

  View abstract →

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

  ORAL

  March 19, 2025, 4:12 PM – March 19, 2025, 4:24 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

  View abstract →

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

  ORAL · Invited

  March 19, 2025, 4:24 PM – March 19, 2025, 5:00 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
  K. Shi, D. Le, T. Panagiotakopoulos, T. S. Rahman, and X. Feng, "Effect of Ammonium-Based Cations on CO2 Electroreduction", Submitted,
  

  Presenters

  • Duy Le

    • University of Central Florida

  Authors

  • Duy Le

    • University of Central Florida

  View abstract →

• Nanopore Confinement Alters Hydronium and Hydroxide Ion Diffusion Dynamics

  ORAL

  March 19, 2025, 5:00 PM – March 19, 2025, 5:12 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, 5:12 PM – March 19, 2025, 5:24 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

  View abstract →

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

  ORAL

  March 19, 2025, 5:24 PM – March 19, 2025, 5:36 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, 5:36 PM – March 19, 2025, 5:48 PM

  View abstract →

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

  ORAL

  March 19, 2025, 5:48 PM – March 19, 2025, 6:00 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 →