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The Phases of Cyclohexane Predicted by MD Simulation

Author

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  • A.S. TREW

    (Edinburgh Parallel Computing Centre, University of Edinburgh, Kings Buildings, Mayfield Rd., Edinburgh, EH9 3JZ, UK)

  • WILDING

    (Department of Physics, University of Edinburgh, Kings Buildings, Mayfield Rd., Edinburgh, EH9 3JZ, UK)

  • G.S. PAWLEY

    (Department of Physics, University of Edinburgh, Kings Buildings, Mayfield Rd., Edinburgh, EH9 3JZ, UK)

Abstract

Phase changes in cyclohexane have been studied by MD simulation on the AMT DAP computer, using a zero-pressure technique to simulate clusters of 512 molecules. This work builds upon a previous study [1] in which we performed MD calculations on a smaller sample and found a phase intermediate between the experimentally determined low temperature crystalline structure (C2/c) and the high temperature plastic one (Fm3m). This new phase had not been observed experimentally in the bulk at ambient pressure [2]. We determined the intermediate structure to be rhombohedral with a space group of${\rm R\bar{3}m}$.A subsequent neutron diffraction study of cyclohexane at high pressures (

Suggested Citation

  • A.S. Trew & Wilding & G.S. Pawley, 1991. "The Phases of Cyclohexane Predicted by MD Simulation," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 2(01), pages 515-522.
    • Handle: RePEc:wsi:ijmpcx:v:02:y:1991:i:01:n:s0129183191000809
    DOI: 10.1142/S0129183191000809
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