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Indexed by:期刊论文

Date of Publication:2012-03-15

Journal:COMPUTATIONAL AND THEORETICAL CHEMISTRY

Included Journals:SCIE

Volume:984

Page Number:85-92

ISSN No.:2210-271X

Key Words:Glucose; Hydrogen bond; Molecular dynamics simulation; Cluster

Abstract: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.