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
黄赛金 1禹新良1
作者信息
- 1. 湖南工程学院材料与化工学院,湘潭 411104
- 折叠
摘要
溶剂化吉布斯自由能(△Gsolv)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0.698kcal/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.
Abstract
The solvation Gibbs energy(△Gsolv)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 △Gsolv 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Key words
N-P scheme/nonpolar effect/polar effect/solvation Gibbs energy引用本文复制引用
基金项目
湘潭市科技创新重点团队项目(ZY-CXTD20221004)
出版年
2024
NETL
NSTL
万方数据