Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration

被引：5
|
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
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 754卷
基金：
中国国家自然科学基金;
关键词：
PCBs; Solvation free energy; Partition coefficient; Charges optimization; WATER; SIMULATION; ENTROPIES;
D O I：
10.1016/j.cplett.2020.137708
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
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页数：7
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