Dewetting of Water-Isopropanol Monolayers Between MoS<sub>2</sub> Membranes

ORAL

Abstract

Wetting and dewetting phenomena are important in the synthesis of layered materials by liquid-phase exfoliation. We perform molecular dynamics (MD) simulations to study dewetting of a monolayer of H2O and H2O-isopropanol (IPA) mixtures between two atomically thin MoS2 membranes. Our simulations reveal rapid dewetting in which dry patches on MoS2 move at a speed of 500 m/s with the solvent forming nanodroplets. The dynamic contact angles of solvent nanodroplets during dewetting are different from that of a standalone droplet on an MoS2 surface. We also investigate dewetting of H2O-IPA mixtures with different IPA concentrations. Results for the structure and dynamics of nanodroplets of water and H2O-IPA mixtures after dewetting will be reported.

*This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, and Basic Energy Sciences, under Award Number DE-SC00014607. The simulations were performed at the Argonne Leadership Computing Facility under the DOE INCITE program

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Presenters

  • Beibei Wang

    • Univ of Southern California

Authors

  • Beibei Wang

    • Univ of Southern California

  • Rajiv Kalia

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Physics, University of Southern California

  • Aiichiro Nakano

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Physics, University of Southern California

  • Priya Vashishta

    • Univ of Southern California
    • Physics & Astronomy, University of Southern California
    • University of Southern California
    • Mork Family Department of Chemical Engineering and Materials Science, Univ of Southern California
    • Collaboratory of Advanced Computing and Simulations, Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Physics, University of Southern California