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artículo con referato
"Test of a simple and flexible S8 model molecule in α-S8 crystals"
C. Pastorino and Z. Gamba
Chem. Phys. Lett. 319(1-2) (2000) 20-26
α-S8 is the most stable crystalline form, at ambient pressure and temperature (STP), of elemental sulfur. In this paper we analyze the zero pressure low temperature part of the phase diagram of this crystal, in order to test a simple and flexible model molecule. The calculations consist in a series of molecular dynamics (MD) simulations, performed in the constant pressure - constant temperature ensemble. Our calculations show that this model, that gives good results for three crystalline phases at STP and T ≥ 300 K, fails at low temperatures, predicting a structural phase transition at 200 K where there sould be none.
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