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The mechanism of cellulose solubilization by urea studied by molecular simulation

Wernersson, Erik LU ; Stenqvist, Björn LU and Lund, Mikael LU (2015) In Cellulose 22(2). p.991-1001
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.... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Solubilization, Urea, Thiourea, Molecular dynamics, Kirkwood-Buff theory
in
Cellulose
volume
22
issue
2
pages
991 - 1001
publisher
Springer
external identifiers
  • wos:000350876300004
  • scopus:84925506507
ISSN
0969-0239
DOI
10.1007/s10570-015-0548-8
language
English
LU publication?
yes
id
4a19b43c-6d1c-4d18-aaf7-2586a9351e80 (old id 5294008)
date added to LUP
2015-04-24 16:34:10
date last changed
2017-10-29 03:56:49
@article{4a19b43c-6d1c-4d18-aaf7-2586a9351e80,
  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.},
  author       = {Wernersson, Erik and Stenqvist, Björn and Lund, Mikael},
  issn         = {0969-0239},
  keyword      = {Solubilization,Urea,Thiourea,Molecular dynamics,Kirkwood-Buff theory},
  language     = {eng},
  number       = {2},
  pages        = {991--1001},
  publisher    = {Springer},
  series       = {Cellulose},
  title        = {The mechanism of cellulose solubilization by urea studied by molecular simulation},
  url          = {http://dx.doi.org/10.1007/s10570-015-0548-8},
  volume       = {22},
  year         = {2015},
}