The ordered and orientationally disordered crystalline phases of the flexible C4F8 molecule

Physics – Condensed Matter – Soft Condensed Matter

Scientific paper

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6 pages, 4 figures, J. Chem. Phys., in press (1999). Corrected typos

Scientific paper

10.1063/1.480528

There is ample experimental evidence on the existence of several crystalline phases of C4F8, although they still have been not clearly identified. In this paper we perform a series of molecular dynamics (MD) simulations using a partially flexible molecular model, which takes into account the mixing of the low frequency intramolecular modes and lattice modes. The calculations are carried on in the constant pressure- constant temperature ensemble and the algorithm employed allows volume and symmetry changes of the MD sample as a function of thermodynamic variables. Although several stable crystalline phases are found, their number is still less than found by experiments.

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