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Cellulose

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01.04.2015 | Original Paper

The mechanism of cellulose solubilization by urea studied by molecular simulation

verfasst von: Erik Wernersson, Björn Stenqvist, Mikael Lund

Erschienen in: Cellulose | Ausgabe 2/2015

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Abstract

We used molecular dynamics simulation to model the effect of urea and thiourea on the solvent quality of aqueous solutions with respect to cellulose. A model system consisting of a periodically replicated cellulose molecule of effectively infinite degree of polymerization immersed in aqueous (thio-)urea solution was considered. Kirkwood-Buff theory, which relates the pair distribution functions to the concentration derivatives of the chemical potential, allowed the solubilization effect to be quantified in terms of the preferential binding of urea over water to the cellulose molecule. We found that urea is preferentially adsorbed on the hydrophobic faces of the anhydroglucose rings but has the same affinity as water to the hydroxyl groups. Thus, the simulations suggest that urea acts primarily by mitigating the effect of the hydrophobic portions of the cellulose molecule.

Vorheriger Artikel Comprehensive analysis of cellulose content, crystallinity, and lateral packing in Gossypium hirsutum and Gossypium barbadense cotton fibers using sum frequency generation, infrared and Raman spectroscopy, and X-ray diffraction

Nächster Artikel Effect of the carbohydrate composition of bleached kraft pulp on the dielectric and electrical properties of paper

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Titel: The mechanism of cellulose solubilization by urea studied by molecular simulation
verfasst von: Erik Wernersson
Björn Stenqvist
Mikael Lund
Publikationsdatum: 01.04.2015
Verlag: Springer Netherlands
Erschienen in: Cellulose / Ausgabe 2/2015
Print ISSN: 0969-0239
Elektronische ISSN: 1572-882X
DOI: https://doi.org/10.1007/s10570-015-0548-8

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