Diffusion of Water Nanodroplets on MoS$_{\mathrm{2}}$ Monolayer

ORAL

Abstract

Diffusion of water (H$_{\mathrm{2}}$O) on the molybdenum disulfide (MoS$_{\mathrm{2}})$ surface has recently attracted a great deal of attention. We have performed molecular dynamics (MD) simulation to study the diffusion of water nanodroplets on a monolayer of MoS$_{\mathrm{2}}$. Our simulation reveals that water nanodroplets diffuse rapidly on the MoS$_{\mathrm{2}}$ monolayer and the diffusion coefficient is inversely proportional to the nanodroplet radius. We also find that the H$_{\mathrm{2}}$O molecular distribution at the H$_{\mathrm{2}}$O-MoS$_{\mathrm{2}}$ interface is akin to the MoS$_{\mathrm{2}}$ layered structure and that friction coefficients of nanodroplets are small at the MoS$_{\mathrm{2}}$ surface.

*This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

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Authors

  • Beibei Wang

    • CACS, Dept. of Physics & Astronomy, University of Southern California

  • Rajiv Kalia

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

  • Priya Vashishta

    • Univ of Southern California
    • CACS Mork Family Department of Chemical Engineering and Material Science, Department of Physics, University of Southern California
    • University of Southern California
    • CACS, Dept. of Physics & Astronomy, Dept. of Chemical Engineering & Materials Science, Dept. of Computer Science, University of Southern California
    • CACS, Depts. of Physics & Astronomy, Computer Science, and Chemical Engg. & Material Science, USC
    • CACS, Department of Physics and Astronomy, Department of Chemical Engineering and Materials Science
    • Collaboratory of Advanced Computing and Simulations Department of Physics and Astronomy,University of Southern California
    • CACS, Depts. of Physics & Astronomy, Computer Science, and Chemical Engg. and Material Science, USC

  • Aiichiro Nakano

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