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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/5294008
- author
- Wernersson, Erik
LU
; Stenqvist, Björn
LU
and Lund, Mikael
LU
- organization
- publishing date
- 2015
- 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
- project
- Electric interactions: A study of cellulose
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Physical Chemistry 1 (S) (011001006)
- id
- 4a19b43c-6d1c-4d18-aaf7-2586a9351e80 (old id 5294008)
- date added to LUP
- 2016-04-01 14:00:16
- date last changed
- 2023-02-22 01:51:21
@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}},
keywords = {{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}},
doi = {{10.1007/s10570-015-0548-8}},
volume = {{22}},
year = {{2015}},
}