Formation of water and glucose clusters by hydrogen bonds in glucose aqueous solutions

被引：49

作者：

Chen, Cong ^{[1
]}

Li, Wei Zhong ^{[1
]}

Song, Yong Chen ^{[1
]}

Weng, Lin Dong ^{[1
]}

Zhang, Ning ^{[1
]}

机构：

[1] Dalian Univ Technol, Key Lab Ocean Energy Utilizat & Energy Conservat, Minist Educ, Dalian 116024, Liaoning, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 984卷

关键词：

Glucose; Hydrogen bond; Molecular dynamics simulation; Cluster; MOLECULAR-DYNAMICS; TEMPERATURE; MIXTURES; GASIFICATION; DIFFRACTION; PERCOLATION; SIMULATION; HYDRATION;

D O I：

10.1016/j.comptc.2012.01.013

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Glucose aqueous solutions with different concentrations have been studied using molecular dynamics simulation methods to analyze hydrogen bond clusters. Density profiles analysis revealed that there is local clustering of glucose and water molecules in the higher concentration systems. Hydrogen bonds analysis found that as glucose concentration increases, the glucose-water and glucose-glucose hydrogen bond interactions increase. Percolation analysis showed that the percolation threshold for water clusters is around 0.151. The percolation threshold for glucose clusters has also been discussed. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：85 / 92

页数：8

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