Structure and Dynamics of Water Confined in Graphitic Nanostructures

ORAL

Abstract

We study the structure and dynamics of water confined in nanocarbon ribbons and graphitic nanostructures using reactive molecular dynamics (RMD) simulations based on reactive force fields. The nanocarbon ribbons and graphitic nanostructures are generated in an RMD simulation of oxidation of a silicon carbide nanoparticle. We find that Si oxidizes rapidly and nanocarbon ribbons and graphitic nanostructures are a byproduct of Si oxidation. We embed water molecules in graphitic nanopores and study structural and dynamical properties of nanoconfined water as a function of temperature and pressure. RMD simulation results indicate the presence of high density water (HDW) and low density water (LDW). Results for the effect of high pressure and supercooling on the dynamics of water 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, Basic Energy Sciences, Materials Sciences and Engineering Division.

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Authors

  • Yuzi He

    • Collaboratory of Advanced Computing and Simulations Department of Physics and 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

  • 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