A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

水模型 化学 水溶液 离子 离子键合 三元运算 力场(虚构) 热力学 二价 工作(物理) 溶解度 分子 化学物理 分子动力学 计算化学 物理化学 物理 计算机科学 程序设计语言 量子力学 有机化学
作者
Iván M. Zerón,J. L. F. Abascal,Carlos Vega
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:151 (13): 134504-134504 被引量:330
标识
DOI:10.1063/1.5121392
摘要

. These ions were selected as they appear in the composition of seawater, and they are also found in biological systems. The force field proposed (denoted as Madrid-2019) is nonpolarizable, and both water molecules and sulfate anions are rigid. For water, we use the TIP4P/2005 model. The main idea behind this work is to further explore the possibility of using scaled charges for describing ionic solutions. Monovalent and divalent ions are modeled using charges of 0.85 and 1.7, respectively (in electron units). The model allows a very accurate description of the densities of the solutions up to high concentrations. It also gives good predictions of viscosities up to 3 m concentrations. Calculated structural properties are also in reasonable agreement with the experiment. We have checked that no crystallization occurred in the simulations at concentrations similar to the solubility limit. A test for ternary mixtures shows that the force field provides excellent performance at an affordable computer cost. In summary, the use of scaled charges, which could be regarded as an effective and simple way of accounting for polarization (at least to a certain extend), improves the overall description of ionic systems in water. However, for purely ionic systems, scaled charges will not adequately describe neither the solid nor the melt.
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