Sodium Chloride, NaCl/ϵ: New Force Field

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• 作者：Raúl Fuentes-Azcatl ; Marcia C. Barbosa
• 刊名：Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：March 10, 2016
• 年：2016
• 卷：120
• 期：9
• 页码：2460-2470
• 全文大小：680K
• ISSN：1520-5207

文摘

A new computational model for sodium chloride, the NaCl/ϵ, is proposed. The force field employed for the description of the NaCl is based on a set of radial particle–particle pair potentials involving Lennard-Jones (LJ) and Coulombic forces. The parametrization is obtained by fitting the density of the crystal and the density and the dielectric constant of the mixture of the salt with water at a diluted solution. Our model shows good agreement with the experimental values for the density and for the surface tension of the pure system, and for the density, the viscosity, the diffusion, and the dielectric constant for the mixture with water at various molal concentrations. The NaCl/ϵ together with the water TIP4P/ϵ models provide a good approximation for studying electrolyte solutions.