Molecular Simulations of Shear Exfoliation of MoS<sub>2</sub>

ORAL

Abstract

Liquid-phase exfoliation (LPE) is a highly promising approach to large-scale production and dispersion of a wide variety of atomically thin layered materials (LMs). Among the three LPE approaches – electrochemical, sonication and shear – the last one appears to be the most efficient for synthesis of LMs. We perform molecular dynamics simulation (MD) to study optimal conditions for shear exfoliation of MoS2. Different mixtures of water and 2-propanol are used to study shear exfoliation of MoS2 under different shear rates. Results will be reported on the exfoliation yield as a function of shear stresses, temperature, and 2-proanol concentration in water.

*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

  • Guoqing Zhou

    • Univ of Southern California

Authors

  • Guoqing Zhou

    • 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