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本文采用单层结构模型的思想,吸取 Born 模型的优点,提出一种新的处理离子与第一溶剂化层溶剂分子间相互作用的方法。所得到的离子溶剂化吉布斯自由能的计算公式考虑了离子-溶剂相互作用能、离子内能和溶剂分子间相互作用能的贡献。对水、DMF 和 PC 中各种类型的离子的计算与实验值符合得比较好。
In this paper, the idea of single-layer structure model is adopted, and the advantages of Born model are deduced. A new method to deal with the interaction between ions and the first solvating solvent molecules is proposed. The resulting ionic solvation Gibbs free energy is calculated by taking into account the contribution of the ion-solvent interaction energy, the ion internal energy and the solvent molecular interaction energy. Calculations of various types of ions in water, DMF, and PC are in good agreement with experimental values.