葡萄糖水溶液氢键结构和动力分析-物理化学学报.PDF

物理化学学报(Wuli Huaxue Xuebao) 1372 Acta Phys. -Chim. Sin. 2011, 27 (6), 1372-1378 June [Article] 葡萄糖水溶液氢键结构和动力分析 陈 聪* 李维仲 宋永臣 翁林岽 （大连理工大学海洋能源利用与节能教育部重点实验室, 辽宁大连116024） 摘要: 利用分子动力学模拟方法研究了不同浓度下葡萄糖水溶液的氢键结构和氢键生存周期. 分析了参与i 个氢键(分子内、分子间、所有类型)的葡萄糖分子和水分子的百分比分布. 研究发现存在一个特征数N, 参与N 个氢键的分子的比例最高, 当iN 时, 参与i 个氢键的分子的比例随着浓度的增加而增加; iN 时, 参与i 个氢键 的分子的比例随着浓度的增加而减小. 还分析了不同类型氢键(葡萄糖分子内、葡萄糖分子间、水分子间、葡萄 糖分子与水分子间、所有类型)的连续和截断自相关函数, 并计算了对应的氢键生存周期. 关键词: 分子动力学模拟; 氢键; TIP3P模型; 低温保护剂 中图分类号: O642 Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions CHEN Cong* LI Wei-Zhong SONG Yong-Chen WENG Lin-Dong (Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China) Abstract: Hydrogen bonding structure and kinetics in aqueous glucose solutions with different concentrations were studied using the molecular dynamics simulation method. The percentage distributions of glucose and water molecules with i hydrogen bonds (intra, inter, or both) were analyzed. We find that a critical number N exists and the percentage of glucose or water molecules with N hydrogen bonds is the highest. When iN, the percentage of glucose or water molecules with i hydrogen bonds increases as the glucose concentration increases, while when iN the percentage of glucose or water molecules with i hydr