Brownian dynamics simulation of a model simple electrolyte in solvents of low dielectric constant.
J Chem Phys
; 134(24): 244506, 2011 Jun 28.
Article
em En
| MEDLINE
| ID: mdl-21721642
ABSTRACT
Brownian dynamics simulations are performed to investigate the ionic transport of model simple electrolytes, in which ions are interacting with each other through the repulsive core and Coulombic interactions. The equivalent conductivity and self-diffusion coefficient show minima as the function of the number density of ions when the dielectric constant of the solvent is low. Although the minimum of the former is in harmony with various experiments, no experiment has ever been reported on that of the latter. The analysis of time-dependent transport coefficients reveals that the presence of the minima is ascribed to the slow dynamics, rather than to static association models. The inclusion of a model function that resembles the short-range part of the potential of mean force induced by solvent affects the transport coefficients qualitatively, which suggests the importance of solvent-induced potential of mean force in the conduction mechanism of electrolytes in solvents of low dielectric constant.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2011
Tipo de documento:
Article