化工学报2019，Vol.70Issue(z1)：23-27,5.DOI:10.11949/j.issn.0438⁃1157.20181413
微波电场对甘油水溶液体系中氢键的影响
Effect of microwave field on hydrogen bonds in glycerol aqueous solution system
摘要
Abstract
Molecular dynamics simulation was employed to investigate the effect of the microwave on the hydrogen bond in the glycerol aqueous solution with different concentration. It was observed that at higher glycerol concentration, glycerol molecules existed in large clusters, whilst water in small clusters or at free state. The clusters of glycerol molecules changed from large to small and became more ordered under the electric field. As the electric field intensity further increased, the overall structure of glycerol molecule did not change obviously, the hydrogen bonds at the edge of glycerol clusters were found broken. For water molecules, smaller clusters under the effect of electric field were broken and disappeared, so water molecules were arranged neatly in the direction of electric field. As the electric field intensity continues to increase, the structure of water remained unchanged, and the hydrogen bonds of water changed to a free state. Therefore at higher glycerol concentration, the hydrogen bonds of water decreased, and those of glycerol first increased and then decreased slightly; at lower glycerol concentration, hydrogen bonds of water increased first and then decreased slightly, while those of glycerol decreased.关键词
微波/甘油/水溶液/氢键/分子模拟/模型Key words
microwave/ glycerol/ aqueous solution/ hydrogen bond/ molecular simulation/ model分类
化学化工引用本文复制引用
商辉,刘露,王瀚墨,张文慧..微波电场对甘油水溶液体系中氢键的影响[J].化工学报,2019,70(z1):23-27,5.基金项目
国家自然科学基金面上项目(21476258) （21476258）
