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Cellulose-Water Interactions: Effect of electronic polarizability

Stenqvist, Björn LU ; Wernersson, Erik LU and Lund, Mikael LU orcid (2015) In Nordic Pulp & Paper Research Journal 30(1). p.26-31
Abstract
Understanding cellulose-water interactions is important for advancing current technology, not the least in developing effective dissolution methods for wooden fibers. Here we study the effect of electronic polarization on cellulose-water interactions by all-atom computer simulations. We show that induced dipoles on both interfacial water and cellulose hydroxyl groups are significant and may influence cellulose/co-solute interactions. The non-polarizable SPC/E water model yields remarkably similar solvent radial distribution functions as the polarizable POL3 model while orientational correlations differ slightly. For the present study we have developed a polarizable cellulose force field, based on the popular GLYCAM parameters, as well as... (More)
Understanding cellulose-water interactions is important for advancing current technology, not the least in developing effective dissolution methods for wooden fibers. Here we study the effect of electronic polarization on cellulose-water interactions by all-atom computer simulations. We show that induced dipoles on both interfacial water and cellulose hydroxyl groups are significant and may influence cellulose/co-solute interactions. The non-polarizable SPC/E water model yields remarkably similar solvent radial distribution functions as the polarizable POL3 model while orientational correlations differ slightly. For the present study we have developed a polarizable cellulose force field, based on the popular GLYCAM parameters, as well as tested the Wolf technique for handling long range dipolar interactions in polarizable, all-atom Monte Carlo simulations. (Less)
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Cellulose interactions, Electronic polarizability, Wolf electrostatics, POL3-water, SPC/E-water, Molecular simulation
in
Nordic Pulp & Paper Research Journal
volume
30
issue
1
pages
26 - 31
publisher
Arbor Publishing AB
external identifiers
  • wos:000351668000005
  • scopus:84925439885
ISSN
0283-2631
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
7c8df0f4-e901-42ea-80d1-b279ff66a2e2 (old id 5281660)
date added to LUP
2016-04-01 14:25:33
date last changed
2023-03-11 01:38:50
@article{7c8df0f4-e901-42ea-80d1-b279ff66a2e2,
  abstract     = {{Understanding cellulose-water interactions is important for advancing current technology, not the least in developing effective dissolution methods for wooden fibers. Here we study the effect of electronic polarization on cellulose-water interactions by all-atom computer simulations. We show that induced dipoles on both interfacial water and cellulose hydroxyl groups are significant and may influence cellulose/co-solute interactions. The non-polarizable SPC/E water model yields remarkably similar solvent radial distribution functions as the polarizable POL3 model while orientational correlations differ slightly. For the present study we have developed a polarizable cellulose force field, based on the popular GLYCAM parameters, as well as tested the Wolf technique for handling long range dipolar interactions in polarizable, all-atom Monte Carlo simulations.}},
  author       = {{Stenqvist, Björn and Wernersson, Erik and Lund, Mikael}},
  issn         = {{0283-2631}},
  keywords     = {{Cellulose interactions; Electronic polarizability; Wolf electrostatics; POL3-water; SPC/E-water; Molecular simulation}},
  language     = {{eng}},
  number       = {{1}},
  pages        = {{26--31}},
  publisher    = {{Arbor Publishing AB}},
  series       = {{Nordic Pulp & Paper Research Journal}},
  title        = {{Cellulose-Water Interactions: Effect of electronic polarizability}},
  volume       = {{30}},
  year         = {{2015}},
}