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Title: Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study
Authors: Payal, Rajdeep Singh
Balasubramanian, Sundaram
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
1-N-Butyl-3-Methylimidazolium Chloride
1,3-Dimethylimidazolium Chloride
Glucose Solvation
Issue Date: 2014
Publisher: Royal Society of Chemistry
Citation: Payal, RS; Balasubramanian, S, Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study. Physical Chemistry Chemical Physics 2014, 16 (33) 17458-17465,
Physical Chemistry Chemical Physics
Abstract: Interactions determining the dissolution of a monomer of beta-cellulose, i.e., cellobiose in a room temperature ionic liquid, [Emim][OAc], have been studied using ab initio molecular dynamics simulations. Although anions are the predominant species in the first coordination shell of cellobiose, cations too are present to a minor extent around it. The presence of low concentration of water in the solution does not significantly alter the nature of the coordination environment of cellobiose. All intra-molecular hydrogen bonds of anti-syn cellobiose are replaced by inter-molecular hydrogen bonds formed with the anions, whereas the anti anti conformer retains an intramolecular hydrogen bond.
Description: Restricted Access
ISSN: 1463-9076
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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