Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (06): 1372-1378.doi: 10.3866/PKU.WHXB20110626

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions

CHEN Cong, LI Wei-Zhong, SONG Yong-Chen, WENG Lin-Dong   

  1. Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China
  • Received:2011-03-31 Revised:2011-04-12 Published:2011-05-31
  • Contact: CHEN Cong E-mail:congchen@dlut.edu.cn
  • Supported by:

    The project was supported by the Key Program Project of National Natural Science Foundation of China (50736001) and Fundamental Research Funds for the Central Universities, China (DUT11NY01).

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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<N, the percentage of glucose or water molecules with i hydrogen bonds increases as the glucose concentration increases, while when i>N 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.

Key words: Molecular dynamics simulation, Hydrogen bond, TIP3P model, Cryoprotective agent

MSC2000: 

  • O642