摘要
应用定标粒子理论,本文计算了 Li^+、Na^+、K^+、Rb^+、Cs^+、Ag^+、Cl^-、Br^-和 I^-等9种1价离子从水到 MeOH、HCONH_2、DMF、DMSO、MeCN 及 PC 等6种有机溶剂中的标准摩尔迁移自由能。最后,还对计算结果与计算模型进行了简要讨论。
By improving the calculation approach developed by Abraham and co—workers,we calculated the standard solvation free energy of transfer for ions from water to a series of organic solvents with the Scaled Particle Theory (SPT).The predicted results have a good accordance with those from literatures ,and a discussion about the theory,the model and the effect of the selection of the structure parameters on the results is given at the end briefly.
关键词
热力学
溶剂化
自由能
离子迁移
thermodynamics
solvation
free-energy
calculation
scaled particle theory
