Modeling the Electrochemical Interface and Aqueous Solutions

Presentations

• Addressing electrified metal-electrolyte interfaces with Non-Equilibrium Green's Functions

  Invited

  March 19, 2021, 8:00 AM – March 19, 2021, 8:36 AM

  Presenters

  • Pablo Ordejon

    • Catalan Institute of Nanoscience and Nanotechnology - ICN2

  Authors

  • Pablo Ordejon

    • Catalan Institute of Nanoscience and Nanotechnology - ICN2

  • Pol Febrer

    • Catalan Institute of Nanoscience and Nanotechnology - ICN2

  View abstract →

• Demystifying the Stern layer at metal-electrolyte interface: Local dielectric constant, ion adsorption and partial charge transfer

  ORAL

  March 19, 2021, 8:36 AM – March 19, 2021, 8:48 AM

  Presenters

  • Xuepeng Wang

    • University of California, Riverside

  Authors

  • Xuepeng Wang

    • University of California, Riverside

  • Jianzhong Wu

    • University of California, Riverside
    • Chemical Engineering, University of California

  View abstract →

• Coulomb Screening Effects on Solvated Ions

  ORAL

  March 19, 2021, 8:48 AM – March 19, 2021, 9:00 AM

  Presenters

  • Alec Wills

    • Physics and Astronomy, Stony Brook University

  Authors

  • Alec Wills

    • Physics and Astronomy, Stony Brook University

  • Marivi Fernandez-Serra

    • Department of Physics & Astronomy, State Univ of NY - Stony Brook
    • Physics and Astronomy, Stony Brook University

  View abstract →

• First-principles electrochemistry with grand-canonical DFT and continuum-solvation methods

  Invited

  March 19, 2021, 9:00 AM – March 19, 2021, 9:36 AM

  Presenters

  • Ravishankar Sundararaman

    • Materials Science and Engineering, Rensselaer Polytechnic Institute
    • Rensselaer Polytechnic Institute
    • Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

  Authors

  • Ravishankar Sundararaman

    • Materials Science and Engineering, Rensselaer Polytechnic Institute
    • Rensselaer Polytechnic Institute
    • Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

  View abstract →

• Polarizable Classical Force Field to Describe the Water/Metal Interfaces in QM/MM Simulations of Electrochemical Interfaces

  ORAL

  March 19, 2021, 9:36 AM – March 19, 2021, 9:48 AM

  Presenters

  • Márcio Gomes-Filho

    • Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

  Authors

  • Márcio Gomes-Filho

    • Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

  • Aline Olimpio Pereira

    • Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

  • Luana Pedroza

    • Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)
    • Univ Federal do ABC

  • Gustavo T. Feliciano

    • Departamento de Físico-Química, Instituto de Química, Universidade Estadual Paulista (UNESP)

  • Maurício D. Coutinho-Neto

    • Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC)

  View abstract →

• Photogenerated electron-hole charge separation in oxide perovskite [001] surfaces

  ORAL

  March 19, 2021, 9:48 AM – March 19, 2021, 10:00 AM

  Presenters

  • Vidushi Sharma

    • Department of Physics & Astronomy, State Univ of NY - Stony Brook

  Authors

  • Vidushi Sharma

    • Department of Physics & Astronomy, State Univ of NY - Stony Brook

  • Benjamin Bein

    • Department of Physics & Astronomy, State Univ of NY - Stony Brook

  • Amanda Lai

    • Department of Physics & Astronomy, State Univ of NY - Stony Brook

  • Betul Pamuk

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

  • Marivi Fernandez-Serra

    • Department of Physics & Astronomy, State Univ of NY - Stony Brook
    • Physics and Astronomy, Stony Brook University

  • Matthew Dawber

    • Department of Physics & Astronomy, State Univ of NY - Stony Brook

  View abstract →

• First principles molecular dynamics of electrified silicon/water interfaces

  ORAL

  March 19, 2021, 10:00 AM – March 19, 2021, 10:12 AM

  Presenters

  • Zifan Ye

    • Pritzker School of Molecular Engineering, The University of Chicago

  Authors

  • Zifan Ye

    • Pritzker School of Molecular Engineering, The University of Chicago

  • Aleksander Prominski

    • Department of Chemistry, The University of Chicago

  • Bozhi Tian

    • Department of Chemistry, The University of Chicago

  • Giulia Galli

    • The University of Chicago
    • Pritzker School of Molecular Engineering, The University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • University of Chicago
    • Department of Chemistry, University of Chicago
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory

  View abstract →

• Analytical form for polarization induced self-energy for ions in solution near rough substrates.

  ORAL

  March 19, 2021, 10:12 AM – March 19, 2021, 10:24 AM

  Presenters

  • Francisco Solis

    • Arizona State University

  Authors

  • Francisco Solis

    • Arizona State University

  View abstract →

• Electrostatic wetting transition: charge inversion and like charge attraction

  ORAL

  March 19, 2021, 10:24 AM – March 19, 2021, 10:36 AM

  Presenters

  • Nikhil Agrawal

    • Chemical and Biomolecular Engineering, University of California, Berkeley

  Authors

  • Nikhil Agrawal

    • Chemical and Biomolecular Engineering, University of California, Berkeley

  • Rui Wang

    • University of California, Berkeley
    • Chemical and Biomolecular Engineering, University of California, Berkeley
    • Massachusetts Institute of Technology MIT
    • Department of Chemical and Biomolecular Enginerring, University of California, Berkeley

  View abstract →

• Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO₂)_n for water splitting

  ORAL

  March 19, 2021, 10:36 AM – March 19, 2021, 10:48 AM

  Presenters

  • Shikha Saini

    • Department of Physics, Indian Institute of Technology Delhi

  Authors

  • Shikha Saini

    • Department of Physics, Indian Institute of Technology Delhi

  • Saswata Bhattacharya

    • Indian Institute of Technology Delhi (IIT)
    • Department of Physics, Indian Institute of Technology Delhi
    • Indian Inst of Tech-New Delhi
    • Physics, Indian Institute of Technology Delhi
    • Physics, Indian Institute of Technology Delhi (IIT)
    • Physics, Indian Institute of technology, Delhi

  View abstract →