分子イメージングとダイナミクスのジャーナル
オープンアクセス

概要

The Effect of Geometrical Criteria on Hydrogen Bonds Analysis in Aqueous Glycerol Solutions

Cong Chen, Wei Zhong Li, Yong Chen Song, Lin Dong Weng and Ning Zhang

Using a molecular dynamics simulation method, hydrogen bonds in aqueous glycerol solutions with different concentrations has been studied. The H.O distance was chosen as the basic definition of hydrogen bonds and the necessity of O.O distance, O-H.O angle and H-O.O angle was then analyzed. Results showed that O.O distance was not necessary in the hydrogen bonding definition when H.O distance was involved and O-H.O angle was a complementary geometrical constraint more strict than H-O.O angle. The mean numbers of hydrogen bonds per molecule (water and glycerol) and per atom (oxygen and hydrogen) and percentages of molecules and atoms with n hydrogen bonds have been reported and compared for different hydrogen bonding definitions. Definitions had a significant effect on hydrogen bonding analysis and the results for glycerol molecules were more sensitive to O-H.O angle and H-O.O angle than that for water molecules.