Advances in Simulation and Modeling of Liquid Solutions and Solid-Liquid Interfaces I

Presentations

• Reactive Grotthuss Transport of H₃O⁺ and OH^- Through Aqueous Solutions: Proton Donors Behind the Scenes

  ORAL · Invited

  March 19, 2025, 11:30 AM – March 19, 2025, 12:06 PM

  Publication: 1. H.-Y. Ko, M.F. Calegari Andrade, Z.M. Sparrow, J. Zhang, and R.A. DiStasio Jr., J. Chem. Theory Comput. 19, 4182 (2023).
  2. H.-Y. Ko, J. Zhang, M.F. Calegari Andrade, Z.M. Sparrow, S. Ghosh, P.T. Lin, and R.A. DiStasio Jr., "Reactive Grotthuss Transport of H3O+ and OH- Through Aqueous Solutions: Proton Donors Behind the Scenes" (in prep.).

  Presenters

  • Hsin-Yu Ko

    • Cornell University
    • University of North Texas

  Authors

  • Hsin-Yu Ko

    • Cornell University
    • University of North Texas

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• Understanding the Optical Dielectric Constant of Nanoconfined Ice Capacitors

  ORAL

  March 19, 2025, 12:06 PM – March 19, 2025, 12:18 PM

  Presenters

  • Marivi Fernandez-Serra

    • Stony Brook University

  Authors

  • Marivi Fernandez-Serra

    • Stony Brook University

  • Anthony Mannino

    • Stony Brook University (SUNY)

  • Luana Pedroza

    • Institute of Physics - University of Sao Paulo

  • Graciele M Arvelos

    • Institute of Theoretical Physics

  • Kedarsh Kaushik

    • Stony Brook University (SUNY)

  • Alexandre R Rocha

    • Instituto de Fisica Teorica - UNESP

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• Structure of Confined Water in SiO2 Nanopores from Machine Learning Interatomic Potential Molecular Dynamics Simulation

  ORAL

  March 19, 2025, 12:18 PM – March 19, 2025, 12:30 PM

  Presenters

  • Tuan Anh Pham

    • Lawrence Livermore National Laboratory
    • LLNL

  Authors

  • Tuan Anh Pham

    • Lawrence Livermore National Laboratory
    • LLNL

  • Marcos Calegari Andrade

    • Lawrence Livermore National Laboratory
    • University of California, Santa Cruz

  • Hyuna Kwon

    • Lawrence Livermore National Laboratory

  • Nir Goldman

    • Lawrence Livermore National Laboratory

  • Tadashi Ogitsu

    • Lawrence Livermore National Laboratory

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• Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature

  ORAL

  March 19, 2025, 12:30 PM – March 19, 2025, 12:42 PM

  Presenters

  • Yizhi Song

    • Temple University

  Authors

  • Yizhi Song

    • Temple University

  • Xifan Wu

    • Temple University

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• X-ray absorption spectra of liquid, crystalline and amorphous phases of water

  ORAL

  March 19, 2025, 12:42 PM – March 19, 2025, 12:54 PM

  Presenters

  • Yupei Zhang

    • Temple University

  Authors

  • Yupei Zhang

    • Temple University

  • Ryan J Szukalo

    • Princeton University

  • Fujie Tang

    • Xiamen University

  • Roberto Car

    • Princeton University

  • Pablo G Debenedetti

    • Princeton University

  • Xifan Wu

    • Temple University

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• A First Principles Investigation and Microscopic Classification of Water Glasses

  ORAL

  March 19, 2025, 12:54 PM – March 19, 2025, 1:06 PM

  Presenters

  • Ryan J Szukalo

    • Princeton University

  Authors

  • Ryan J Szukalo

    • Princeton University

  • Quinn M Gallagher

    • Princeton University

  • Michael A. Webb

    • Princeton University

  • Nicolas Giovambattista

    • Brooklyn College
    • The City University of New York, Brooklyn College and the Graduate Center

  • Pablo G Debenedetti

    • Princeton University

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• Title:Oral: First principles study of the molecular-level structure and dynamics of the air-ice interface using sum frequency generation spectroscopy

  ORAL

  March 19, 2025, 1:06 PM – March 19, 2025, 1:18 PM

  Presenters

  • Margaret Berrens

    • Lawrence Livermore National Laboratory

  Authors

  • Margaret Berrens

    • Lawrence Livermore National Laboratory

  • Tuan Anh Pham

    • Lawrence Livermore National Laboratory
    • LLNL

  • Marcos Calegari Andrade

    • Lawrence Livermore National Laboratory
    • University of California, Santa Cruz

  • Davide Donadio

    • University of California, Davis
    • University of California Davis

  • John T Fourkas

    • University of Maryland College Park

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• Transferable Polarizable Model Development for Aqueous and Crystalline Alkali-Halide Salts

  ORAL

  March 19, 2025, 1:18 PM – March 19, 2025, 1:30 PM

  Presenters

  • Philippe Baron

    • Chemical & Biological Engineering Princeton University

  Authors

  • Philippe Baron

    • Chemical & Biological Engineering Princeton University

  • Athanassios Z Panagiotopoulos

    • Princeton University

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• Embedded correlated wavefunction driven multi-level quantum mechanics/molecular dynamics simulations of aqueous reactions

  ORAL

  March 19, 2025, 1:30 PM – March 19, 2025, 1:42 PM

  Publication: J. Am. Chem. Soc. 2023, 145, 23, 12561–12575
  J. Am. Chem. Soc. 2023, 145, 37, 20462–20472
  J. Phys. Chem. B 2023, 127, 50, 10824–10832
  Mol. Phys. 2024, e2375370,
  under review (J. Chem. Phys.)
  in preparation (TBD)

  Presenters

  • Jan Niklas Boyn

    • University of Minnesota

  Authors

  • Jan Niklas Boyn

    • University of Minnesota

  • J Mark P Martirez

    • Princeton Plasma Physics Laboratory

  • Benjamin W Bobell

    • Princeton University

  • Emily A Carter

    • Princeton University

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• VASPsol Parameterization and Optimization using Machine Learning Surrogate Models and Active Learning

  ORAL

  March 19, 2025, 1:42 PM – March 19, 2025, 1:54 PM

  Presenters

  • Eric C Fonseca

    • University of Florida

  Authors

  • Eric C Fonseca

    • University of Florida

  • Sean Florez

    • University Of Florida

  • Richard G Hennig

    • University of Florida
    • Department of Materials Science and Engineering, University of Florida

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• A Methodology for Simulating Solid-Liquid Interfaces Using Many-Body Perturbation Theory

  ORAL

  March 19, 2025, 1:54 PM – March 19, 2025, 2:06 PM

  Presenters

  • Sejun Kim

    • Korea Advanced Institute of Science and Technology

  Authors

  • Sejun Kim

    • Korea Advanced Institute of Science and Technology

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• Unveiling key mechanism of photocatalytic non-adiabatic dynamics at interfaces

  ORAL

  March 19, 2025, 2:06 PM – March 19, 2025, 2:18 PM

  Presenters

  • Cui Zhang

    • Institute of Physics, Chinese Academy of Sciences

  Authors

  • Cui Zhang

    • Institute of Physics, Chinese Academy of Sciences

  • Sheng Meng

    • Institute of Physics, Chinese Academy of Sciences

  • Peiwei You

    • Institute of Physics, Chinese Academy of Sciences

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• Learning classical density functionals for ionic fluids

  ORAL

  March 19, 2025, 2:18 PM – March 19, 2025, 2:30 PM

  Publication: AT Bui, SJ Cox; "Learning classical density functionals for ionic fluids", preprint arXiv:2410.02556, 2024

  Presenters

  • Anna T Bui

    • University of Cambridge

  Authors

  • Anna T Bui

    • University of Cambridge

  • Stephen J Cox

    • Durham University

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