Structure and anomalous solubility for hard spheres in an associating lattice gas model
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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| Data(s) |
02/10/2013
02/10/2013
01/08/2012
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| Resumo |
In this paper we investigate the solubility of a hard-sphere gas in a solvent modeled as an associating lattice gas. The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated both through Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and is shown to exhibit a minimum as a function of temperature. The line of minimum solubility (TmS) coincides with the line of maximum density (TMD) for different solvent chemical potentials, in accordance with the literature on continuous realistic models and on the "cavity" picture. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4743635] Conselho Nacional de Pesquisas (CNPq) Conselho Nacional de Pesquisas (CNPq) [475039/2010-6, 472210/2011-4] CAPES Capes Instituto Nacional de Ciencia e Tecnologia de Fluidos Complexos (INCTFCx) Instituto Nacional de Ciencia e Tecnologia de FLUIDOS COMPLEXOS (INCT-FCx) Universidade Federal de Santa Catarina Universidade Federal de Santa Catarina |
| Identificador |
JOURNAL OF CHEMICAL PHYSICS, MELVILLE, v. 137, n. 6, pp. 811-820, AUG 14, 2012 0021-9606 http://www.producao.usp.br/handle/BDPI/33947 10.1063/1.4743635 |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics MELVILLE |
| Relação |
JOURNAL OF CHEMICAL PHYSICS |
| Direitos |
openAccess Copyright AMER INST PHYSICS |
| Palavras-Chave | #HYDROPHOBIC INTERACTION #WATER #THERMODYNAMICS #POLYAMORPHISM #HYDRATION #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL |
| Tipo |
article original article publishedVersion |
