化学学报 ›› 2009, Vol. 67 ›› Issue (9): 883-887.    下一篇

研究论文

氢键受体与供体数目比与溶质浓度的关系

陈 聪* 李维仲

  

  1. (大连理工大学 海洋能源利用与节能教育部重点实验室 大连 116024)

  • 收稿日期:2008-09-26 修回日期:2008-10-28 出版日期:2009-05-14 发布日期:2009-05-14
  • 通讯作者: 陈聪

The Relation between the Ratio of Hydrogen Bonding Acceptor Number to Donor Number and Solute Concentration

Chen, Cong* Li, Weizhong

  

  1. (Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education,
    Dalian University, Dalian 116024)
  • Received:2008-09-26 Revised:2008-10-28 Online:2009-05-14 Published:2009-05-14
  • Contact: CHEN Cong

利用分子动力学方法, 对不同浓度下的甘油水溶液进行了模拟, 分析了溶液的密度和氢键. 模拟得到的密度值与实验值吻合良好, 误差均在5%以内. 研究发现, 水的总受体个数与总供体个数的比值Ф与甘油的浓度cg存在线性关系. 随着溶液浓度的增大, Ф值不断下降, 而其下降值与溶液浓度存在线性关系, 即Ф(0)-Ф(cg)=bcg.

关键词: 分子动力学模拟, 甘油, 扩展的点电荷模型, 低温保护剂, 氢键

Using molecular dynamics simulation method, numerical simulations have been done for glycerol aqueous solutions with different concentrations. The densities and hydrogen bonding of the solutions have been analyzed. Good results of densities have been gained and the relative percent errors are all less than 5% compared with experimental values in literature. It has been found that, the ratio of total number of acceptor atoms to total number of donor atoms for water Ф shows a good linear relation with glycerol concentration cg. Different geometrical criteria of hydrogen bonding have been applied and the linear relation shows no dependence on hydrogen bonding definitions. The ratio Ф decreases as glycerol concentration increases and its depression shows a directly linear relation with glycerol concentration, that is Ф(0)-Ф(cg)=bcg.

Key words: molecular dynamics simulation, glycerol, extended simple point charge model, cryoprotective agent, hydrogen bonding

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