A Kirkwood–Buff derived force field for sodium chloride in water

作者：Samantha Weerasinghe, Paul E. Smith · 发表于：The Journal of Chemical Physics · 年份：2003 · DOI：10.1063/1.1622372 · 被引用次数：236 · 研究领域：Electrostatics and Colloid Interactions、Spectroscopy and Quantum Chemical Studies、Freezing and Crystallization Processes

A force field for the simulation of mixtures of sodium chloride and water is described. The model is specifically designed to reproduce the experimentally determined Kirkwood–Buff integrals as a function of salt concentration, ensuring that a good representation of the solution activity is obtained. In addition, the model reproduces many of the known properties of sodium chloride solutions including the density, isothermal compressibility, ion diffusion constants, relative permittivity, and the heat of mixing. The results are also compared to other common sodium chloride force fields.