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

 

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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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Author: Davies, Lowri A.
Jackson, George
Rull Fernández, Luis Felipe
Department: Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear
Date: 1999-06-28
Published in: Physical Review Letters, 82 (26), 5285-5288.
Document type: Article
Abstract: 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.
Cite: 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.
Size: 54.73Kb
Format: PDF

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

DOI: 10.1103/PhysRevLett.82.5285

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