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Cellulose-Water Interactions: Effect of electronic polarizability

Stenqvist, Björn LU ; Wernersson, Erik LU and Lund, Mikael LU (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
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
language
English
LU publication?
yes
id
7c8df0f4-e901-42ea-80d1-b279ff66a2e2 (old id 5281660)
date added to LUP
2015-04-24 11:46:47
date last changed
2017-01-01 06:14:19
@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},
  keyword      = {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},
}