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Issue 33, 2014
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Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

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Abstract

Interactions determining the dissolution of a monomer of β-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 antisyn cellobiose are replaced by inter-molecular hydrogen bonds formed with the anions, whereas the antianti conformer retains an intramolecular hydrogen bond.

Graphical abstract: Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

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The article was received on 21 May 2014, accepted on 27 Jun 2014 and first published on 03 Jul 2014


Article type: Paper
DOI: 10.1039/C4CP02219J
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Phys. Chem. Chem. Phys., 2014,16, 17458-17465

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    Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

    R. S. Payal and S. Balasubramanian, Phys. Chem. Chem. Phys., 2014, 16, 17458
    DOI: 10.1039/C4CP02219J

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