| 葡萄糖水溶液氢键结构和动力分析 |
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| 引用本文： | 陈聪,李维仲,宋永臣,翁林岽.葡萄糖水溶液氢键结构和动力分析[J].物理化学学报,2011,27(6):1372-1378. |
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| 作者姓名： | 陈聪 李维仲 宋永臣 翁林岽 |
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| 作者单位： | Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China |
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| 基金项目： | 国家自然科学基金重点项目，教育部中央高校基本科研业务费专项资金 |
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| 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.
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| 关 键 词： | 分子动力学模拟 氢键 TIP3P模型 低温保护剂 |
| 收稿时间： | 2011-03-31 |
| 修稿时间： | 2011-05-05 |
Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions |
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| CHEN Cong,LI Wei-Zhong,SONG Yong-Chen,WENG Lin-Dong.Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions[J].Acta Physico-Chimica Sinica,2011,27(6):1372-1378. |
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| Authors: | CHEN Cong LI Wei-Zhong SONG Yong-Chen WENG Lin-Dong |
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| Institution: | Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China |
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| 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 i
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| Keywords: | Molecular dynamics simulation Hydrogen bond TIP3P model Cryoprotective agent |
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