文献类型：期刊文献

英文题名：Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration

作者：Yang, Li[1,2];Peng, Changjun[2];Liu, Honglai[2]

机构：[1]Wuhan Inst Technol, Key Lab Green Chem Proc, Key Lab Novel Reactor & Green Chem Technol Hubei, Sch Chem Engn & Pharm,Minist Educ, Wuhan 430205, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2020

卷号：754

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20202508851983);WOS:【SCI-EXPANDED(收录号:WOS:000560718800019)】；

基金：Financial support for this work was provided by the National Natural Science Foundation of China (No. 21406172) and the Natural Science Foundation of Hubei Province, China (Grant No. 2016CFB388).

语种：英文

外文关键词：PCBs; Solvation free energy; Partition coefficient; Charges optimization

摘要：Partition coefficient of Polychlorinated biphenyls (PCBs) is important property for environment governance. We employed the all-atom molecular dynamics (MD) simulation to calculate solvation free energies of the PCBs in water and 1-octanol, respectively. The solvation free energy was predicted using thermodynamics integration (TI) approach. Two methods were compared to calculate the integrations of free energy in the TI approach. To improve the accuracy of our calculations, optimized atomic partial charges were applied for the PCBs in our MD simulations, leading to good computational predictions in partition coefficients. Our computational studies provided reliable data for separation process design.