基于N-P关联式计算溶剂化吉布斯自由能  

Calculation of Solvation Gibbs Energy Based on the N-P Scheme

作　　者：黄赛金[1] 禹新良[1] HUANG Saijin;YU Xiniang(College of Materials and Chemical Engineering,Hunan Institute of Engineering,Xiangtan 411104,China)

机构地区：[1]湖南工程学院材料与化工学院,湘潭411104

出　　处：《湖南工程学院学报（自然科学版）》2024年第2期53-57,共5页Journal of Hunan Institute of Engineering(Natural Science Edition)

基　　金：湘潭市科技创新重点团队项目(ZY-CXTD20221004)。

摘　　要：溶剂化吉布斯自由能(ΔG_(solv))是一个重要的热力学参数,广泛用于化学、生物、药理等领域.尽管计算溶剂化吉布斯能的模型众多,但仍缺乏简易高效的预测模型.本文提出一种基于Arrhenius方程的N-P关联式计算方法,其中参数N、P分别描述溶剂-溶质体系的非极性效应及极性效应对溶剂化吉布斯能的贡献.当溶剂及溶质分子被赋予经验参数N、P值时,基于N-P关联式能对任何溶剂-溶质对的溶剂化吉布斯能进行计算.将6 238个溶剂化吉布斯能数据对N-P关联式进行了测试,均方根误差仅为0.698 kcal/mol,低于测试精度1 kcal/mol,证实了本文提出的N-P关联式能快速计算溶剂化吉布斯自由能.The solvation Gibbs energy(AGsoly)is an important thermodynamic parameter,which is widely used in chemistry,biology,and pharmacology.There is still a lack of models that can be used to quick-ly and accurately predict the solvation free energy,though many efforts have been made for calculating the solvation Gibbs energy.This paper,for the first time,proposes an N-P scheme based on the Arrhenius equation,where the parameters N and P respectively describe the non-polar and polar effects for both the solvent and solute molecules,contributing to the solvation Gibbs energy.When the empirical parameters N and P are assigned to the solvent and solute molecules,the solvation Gibbs energy of any solvent-solute pair can be calculated by using the N-P scheme.Moreover,6238 solvation Gibbs energies were used to test the N-P scheme,and the root mean square error is only 0.698 kcal/mol,lower than the chemical accuracy of 1 kcal/mol,confirming that the N-P scheme can be used to calculate AGsolv quickly and accurately.

关 键 词：N-P关联式 非极性效应 极性效应 溶剂化吉布斯能 

分 类 号：O645.13[理学—物理化学] TQ012[理学—化学]