Lehrstuhl für Thermodynamik, Technische Universität Kaiserslautern, 67653 Kaiserslautern, Germany.
J Phys Chem B. 2012 May 10;116(18):5448-57. doi: 10.1021/jp3013514. Epub 2012 Apr 30.
New Lennard-Jones plus point charge models are developed for alkaline-earth cations. The cation parameters are adjusted to the reduced liquid solution density of aqueous alkaline-earth halide salt solutions at a temperature of 293.15 K and a pressure of 1 bar. This strategy is analogous to the one that was recently used for developing models for alkali and halide ions so that both model families are compatible. The force fields yield the reduced liquid solution density of aqueous alkaline-earth halide solutions in good agreement with experimental data over a wide range of salinity. Structural microscopic properties (i.e. radial distribution function and hydration number) are predicted in good agreement with experimental and quantum chemical data. The same holds for dynamic properties (i.e., hydration dynamics, self-diffusion coefficient and electric conductivity). Finally, the enthalpy of hydration of the salts in aqueous solution was favorably assessed.
开发了新的碱土阳离子 Lennard-Jones 加点电荷模型。阳离子参数根据 293.15 K 和 1 巴压力下的水合碱土卤化物盐溶液的降低液体溶液密度进行调整。这种策略类似于最近用于开发碱和卤化物离子模型的策略，以使两个模型系列兼容。该力场在很宽的盐度范围内很好地预测了水合碱土卤化物溶液的降低液体溶液密度，与实验数据吻合良好。结构微观性质（即径向分布函数和水合数）也与实验和量子化学数据很好地吻合。动力学性质（即水合动力学、自扩散系数和电导率）也是如此。最后，还对水溶液中盐的水合焓进行了有利的评估。
