葡萄糖水溶液氢键结构和动力分析  

Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions

作　　者：陈聪[1] 李维仲[1] 宋永臣[1] 翁林岽[1] 

机构地区：[1]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

出　　处：《物理化学学报》2011年第6期1372-1378,共7页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金重点项目(50736001);教育部中央高校基本科研业务费专项资金(DUT11NY01)资助~~

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i<N时,参与i个氢键的分子的比例随着浓度的增加而增加;i>N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.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 hydrogen bonds decreases as the glucose concentration increases. Continuous and intermittent autocorrelation functions for the different hydrogen bonds （intra-hydrogen bonds in the glucose molecules, hydrogen bonds between glucose molecules, hydrogen bonds between the water molecules, hydrogen bonds between the glucose and water molecules, and all hydrogen bonds） and the hydrogen bond lifetimes were also calculated.

关 键 词：分子动力学模拟 氢键 TIP3P模型 低温保护剂 

分 类 号：O621.13[理学—有机化学]