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


Autoria(s): Szortyka, Marcia M.; Santos, Carlos Eduardo Fiore dos; Barbosa, Marcia C.; Henriques, Vera Bohomoletz
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

12/10/2013

12/10/2013

2012

Resumo

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 the minimum 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.

CNPq

CNPq

Capes

CAPES

INCT-FCx

INCTFCx

Identificador

PHYSICAL REVIEW E, COLLEGE PK, v. 86, n. 3, supl. 1, Part 1, pp. 9561-9567, SEP 12, 2012

1539-3755

http://www.producao.usp.br/handle/BDPI/34178

10.1103/PhysRevE.86.031503

http://dx.doi.org/10.1103/PhysRevE.86.031503

Idioma(s)

eng

Publicador

AMER PHYSICAL SOC

COLLEGE PK

Relação

PHYSICAL REVIEW E

Direitos

openAccess

Copyright AMER PHYSICAL SOC

Palavras-Chave #PHASE-BEHAVIOR #WATER #FLUIDS #TRANSITIONS #SIMULATION #HYDROGEN #LIQUIDS #PHYSICS, FLUIDS & PLASMAS #PHYSICS, MATHEMATICAL
Tipo

article

original article

publishedVersion