Molecular Simulation of MoS$_{\mathbf{2}}$\textbf{ Exfoliation}

ORAL

Abstract

Liquid exfoliation is widely used to synthesize a variety of two-dimensional materials such as graphene and atomically thin layers of boron nitride and transition metal dichalcogenides. We perform molecular dynamics (MD) simulations to study the mechanism of exfoliation in MoS$_{2}$. The wettability of water and water/2-propanol (IPA) on MoS$_{2}$ is investigated and the results are compared with experimental data on interfacial energies to fit the force fields of the MD simulation. With the optimized force fields, we perform shock simulations of nanobubble collapse and study the generation of high speed nanojets from nanobubble collapse in the water/IPA mixture. Results will be reported on the exfoliation of MoS$_{2}$ into atomically thin layers by the impact of nanojets.

*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

  • Guoqing Zhou

    • Univ 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

  • 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

  • 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