Perkyns J, Pettitt B M
Chemistry Department University of Houston, TX 77204-5641.
Biophys Chem. 1994 Aug;51(2-3):129-42; discussion 142-6. doi: 10.1016/0301-4622(94)00056-5.
Results for free energy, entropy, enthalpy and internal energy of solvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric solvation terms which together always contribute significantly to the free energy of hydration of ions.
通过比较DRISM理论结果与RISM和ARISM理论结果，研究了水中单价离子溶剂化的自由能、熵、焓和内能的结果。DRISM情况下显著改善的介电行为使得能够研究有限浓度下实际建模的盐。研究了溶剂结构与溶剂共球熵之间的联系。最后，与玻恩自由能方程的比较显示了其优点和缺陷，因为它忽略了空穴形成和不对称溶剂化项，而这些项总是对离子水合自由能有显著贡献。
