The Phases of Cyclohexane Predicted by MD Simulation

A.S. Trew, Wilding and G.S. Pawley
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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

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 515-522

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 (

Date: 1991
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DOI: 10.1142/S0129183191000809

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