Aqueous Solutions, Solvated Interfaces, and Ionic Polarization I

Presentations

• Non-equilibrium efects at solvated interfaces under an applied external bias

  Invited

  March 6, 2019, 8:00 AM – March 6, 2019, 8:36 AM

  Presenters

  • Alexandre Rocha

    Instituto de Fisica Teorica, State University of Sao Paulo, Brazil, Universidade Estadual Paulista

  Authors

  • Alexandre Rocha

    Instituto de Fisica Teorica, State University of Sao Paulo, Brazil, Universidade Estadual Paulista

  • Luana Pedroza

    Universidade Federal do ABC, Brazil, Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Brazil

  • Pedro B. Mendonça

    Centro de Física de Materiales, Donostia, Spain

  • Marivi Fernandez Serra

    Stony Brook University, Department of Physics and Astronomy, Institute for Advance Computational Science, Stony Brook University, Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University, Department of Physics and Astronomy, Stony Brook Univerysity, U.S.A.

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• Toward first-principles modelling of charged solid-electrolyte interfaces

  ORAL

  March 6, 2019, 8:36 AM – March 6, 2019, 8:48 AM

  Presenters

  • Chao Zhang

    Department of Chemistry - Ångström Laboratory, Uppsala University

  Authors

  • Chao Zhang

    Department of Chemistry - Ångström Laboratory, Uppsala University

  • Michiel Sprik

    Department of Chemistry, Cambridge University

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• First-principles modeling of electrochemical reactions at the metal-water interface under applied voltages

  ORAL

  March 6, 2019, 8:48 AM – March 6, 2019, 9:00 AM

  Presenters

  • Sudarsan Surendralal

    Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH

  Authors

  • Sudarsan Surendralal

    Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH

  • Mira Todorova

    Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH

  • Michael W Finnis

    Thomas Young Center, Imperial College London

  • Jörg Neugebauer

    Max Planck Institute for Iron Research GmbH, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH

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• DFT Characterization of Solvated NaCl Potentials of Mean Force and Energetics

  ORAL

  March 6, 2019, 9:00 AM – March 6, 2019, 9:12 AM

  Presenters

  • Alec Wills

    Stony Brook University

  Authors

  • Alec Wills

    Stony Brook University

  • Sebastian Dick

    Stony Brook University

  • Marivi Fernandez Serra

    Stony Brook University, Department of Physics and Astronomy, Institute for Advance Computational Science, Stony Brook University, Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University, Department of Physics and Astronomy, Stony Brook Univerysity, U.S.A.

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• Energetics of the adsorption of iodide ion at the air-water interface

  ORAL

  March 6, 2019, 9:12 AM – March 6, 2019, 9:24 AM

  Presenters

  • Yanbin Wang

    University of Maryland, College Park

  Authors

  • Yanbin Wang

    University of Maryland, College Park

  • Parth Rakesh Desai

    University of Maryland, College Park, Department of Mechanical Engineering, University of Maryland, College Park

  • Siddhartha Das

    University of Maryland, College Park, Department of Mechanical Engineering, University of Maryland, College Park

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• First-principles based quantification of charged species redistribution at electrochemical interfaces: Model system of zirconium oxide

  ORAL

  March 6, 2019, 9:24 AM – March 6, 2019, 9:36 AM

  Presenters

  • Jing Yang

    Massachusetts Institute of Technology

  Authors

  • Jing Yang

    Massachusetts Institute of Technology

  • Mostafa Youssef

    Massachusetts Institute of Technology

  • Bilge Yildiz

    Departments of Nuclear Sci. and Eng., and Materials Sci. and Eng., Massachusetts Institute of Technology, Massachusetts Institute of Technology, Nuclear Science and Engineering, Massachusetts Institute of Technology, MIT

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• Polarization induced ion adsorption on aqueous interfaces: Solvent effect on image charge interactions

  ORAL

  March 6, 2019, 9:36 AM – March 6, 2019, 9:48 AM

  Presenters

  • Chang Yun Son

    Caltech

  Authors

  • Chang Yun Son

    Caltech

  • Zhen-Gang Wang

    California Institute of Technology, Caltech, Chemistry and Chemical Engineering, Caltech

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• Intercalation behavior of MXenes from ab initio molecular dynamics

  ORAL

  March 6, 2019, 9:48 AM – March 6, 2019, 10:00 AM

  Presenters

  • Paul Kent

    Oak Ridge National Laboratory, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory

  Authors

  • Paul Kent

    Oak Ridge National Laboratory, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory

  • Weiwei Sun

    Oak Ridge National Laboratory

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• Detection of Amino Acids and Other Biochemical Molecules with GaAs Schottky Diodes

  ORAL

  March 6, 2019, 10:00 AM – March 6, 2019, 10:12 AM

  Presenters

  • T. Alkhidir

    ECE, KUST

  Authors

  • T. Alkhidir

    ECE, KUST

  • C. Alpha

    CNF, Cornell

  • D. L. Gater

    Chemistry, KUST

  • M. Abi-Jaoude

    Chemistry, KUST

  • A. F. Isakovic

    KUST, Physics, KUST, Cornell Univ.

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• Polarizability, Infrared and Raman Spectra of Water from First-Principles Simulations Using Recent Exchange-Correlation Functionals

  ORAL

  March 6, 2019, 10:12 AM – March 6, 2019, 10:24 AM

  Presenters

  • Michael D LaCount

    University of California, Davis

  Authors

  • Michael D LaCount

    University of California, Davis

  • Francois Gygi

    University of California, Davis, Computer Science, University of California Davis

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• ABSTRACT WITHDRAWN

  COFFEE_KLATCH

  March 6, 2019, 10:24 AM – March 6, 2019, 10:36 AM

  View abstract →