Computer simulation investigations of two model fluids interacting through short-range forces are presented. In one case, the chosen potential parameters make the model suitable to represent C-60 fullerenes. For such a system, Monte Carlo calculations of the free energy are performed in order to determine the solid-liquid coexistence line and the whole phase diagram. In the other case, the potential is adapted to model the interaction between globular proteins in aqueous solutions, by obtaining a system whose phase diagram is known to have only metastable liquid-vapour equilibrium. We report on a previous study of such a fluid, concerning extensive molecular dynamics simulations of the crystallization process, and discuss the related results in the present context. The peculiar features of the phase behaviour of the two model systems, as well as their sensitive dependence on the potential properties, are also documented.

Phase behaviour of model fluids interacting through short-range forces

COSTA, Dino;CACCAMO, Carlo;ABRAMO, Maria Concetta
2002

Abstract

Computer simulation investigations of two model fluids interacting through short-range forces are presented. In one case, the chosen potential parameters make the model suitable to represent C-60 fullerenes. For such a system, Monte Carlo calculations of the free energy are performed in order to determine the solid-liquid coexistence line and the whole phase diagram. In the other case, the potential is adapted to model the interaction between globular proteins in aqueous solutions, by obtaining a system whose phase diagram is known to have only metastable liquid-vapour equilibrium. We report on a previous study of such a fluid, concerning extensive molecular dynamics simulations of the crystallization process, and discuss the related results in the present context. The peculiar features of the phase behaviour of the two model systems, as well as their sensitive dependence on the potential properties, are also documented.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11570/1581423
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