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artículo con referato
"The ordered and orientationally disordered crystalline phases of the flexible C4F8 molecule"
Z. Gamba and B.M. Powell
J. Chem. Phys. 112(8) (2000) 3787-3791
There is ample experimental evidence for the existence of several crystalline phases of C4F8, although they still have been not clearly identified. In this paper we report 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 out at constant pressure and constant temperature and the algorithm employed allows for 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 determined by experiments.
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