Hydration and anomalous solubility of the Bell-Lavis model as solvent

• Autor(a) principal: Szortyka, Marcia Martins
• Data de Publicação: 2012
• Outros Autores: Fiore, Carlos Eduardo, Barbosa, Marcia Cristina Bernardes, Henriques, Vera Bohomoletz
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UFRGS
• Texto Completo: http://hdl.handle.net/10183/101830
• topic: Estrutura líqüida; Solubilidade; Solvatação; Efeitos solventes; Pontos criticos; Água; Aglomerados moleculares; Método de Monte Carlo; Diagramas de fase

We address the investigation of the solvation properties of the minimal orientational model for water originally proposed by [Bell and Lavis, J. Phys. A 3, 568 (1970)]. The model presents two liquid phases separated by a critical line. The difference between the two phases is the presence of structure in the liquid of lower density, described through the orientational order of particles. We have considered the effect of a small concentration of inert solute on the solvent thermodynamic phases. Solute stabilizes the structure of solvent by the organization of solvent particles around solute particles at low temperatures. Thus, even at very high densities, the solution presents clusters of structured water particles surrounding solute inert particles, in a region in which pure solvent would be free of structure. Solute intercalates with solvent, a feature which has been suggested by experimental and atomistic simulation data. Examination of solute solubility has yielded a minimum in that property, which may be associated with theminimum found for noble gases.We have obtained a line of minimum solubility (TmS) across the phase diagram, accompanying the line of maximum density. This coincidence is easily explained for noninteracting solute and it is in agreement with earlier results in the literature.We give a simple argument which suggests that interacting solute would dislocate TmS to higher temperatures.