氢键准则在DMSO水溶液中应用的评价

doi:10.3866/PKU.WHXB201307121

Abstract

Abstract:

Geometric and energetic criteria have been used to analyze the hydrogen bonding statistics and dynamics of aqueous solutions of dimethylsulfoxide (DMSO) of different concentrations using molecular dynamics simulation. These two hydrogen bonding criteria both reproduced the changes of the hydrogen bonding properties of the solutions with increasing concentration. Comparison of the results obtained using the two criteria revealed that the geometric criterion cannot exclude pairs that have weak pair interaction energy. As a result, the number of hydrogen bonds determined by the geometric criterion is larger than that by the energetic criterion. The energetic criterion has less ability to distinguish pairs that have improper relative orientation compared with the geometric criterion. However, the number of deficient hydrogen bonds determined by the energetic criterion is smaller than that by the geometric one. This deficiency of the energetic criterion results in longer hydrogen bonding lifetime than that of the geometric criterion. Thus, an extended criterion involving both geometric and energetic conditions is recommended for hydrogen bonding analysis.

Key words: Molecular dynamics simulation, Geometric criterion, Energetic criterion, Hydrogen bond

ZHANG Ning, LI Wei-Zhong, CHEN Cong, ZUO Jian-Guo. Evaluation of the Application of Hydrogen Bonding Criteria to DMSO Aqueous Solution[J]. Acta Phys. -Chim. Sin. 2013, 29(09), 1891-1899. doi: 10.3866/PKU.WHXB201307121

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Evaluation of the Application of Hydrogen Bonding Criteria to DMSO Aqueous Solution

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