Article
Simulation study of the link between molecular association and reentrant miscibility for a mixture of molecules with directional interactions
Author/s | Davies, Lowri A.
Jackson, George Rull Fernández, Luis Felipe |
Department | Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear |
Publication Date | 1999-06-28 |
Deposit Date | 2017-07-24 |
Published in |
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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 ... 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. |
Funding agencies | Dirección General de Investigación Científica y Técnica (DGICYT). España |
Project ID. | PB94-1442 |
Citation | 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. |
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