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Simulation study of the link between molecular association and reentrant miscibility for a mixture of molecules with directional interactions

Opened Access Simulation study of the link between molecular association and reentrant miscibility for a mixture of molecules with directional interactions

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Autor: Davies, Lowri A.
Jackson, George
Rull Fernández, Luis Felipe
Departamento: Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear
Fecha: 1999-06-28
Publicado en: Physical Review Letters, 82 (26), 5285-5288.
Tipo de documento: Artículo
Resumen: The reentrant liquid-liquid miscibility of a symmetrical mixture with highly directional bonding interactions is studied by Gibbs ensemble Monte Carlo simulation. The resulting closed loop of immiscibility and the corresponding lower critical solution temperature are shown to be a direct consequence of the dramatic increase in association between unlike components as the temperature is lowered. Our exact calculations for an off-lattice system with a well-defined anisotropic potential confirm the findings of previous theoretical studies.
Cita: Davies, L.A., Jackson, G. y Rull, L.F. (1999). Simulation study of the link between molecular association and reentrant miscibility for a mixture of molecules with directional interactions. Physical Review Letters, 82 (26), 5285-5288.
Tamaño: 54.73Kb
Formato: PDF

URI: http://hdl.handle.net/11441/62958

DOI: 10.1103/PhysRevLett.82.5285

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