Cellulose-Water Interactions: Effect of electronic polarizability
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/5281660
- author
- Stenqvist, Björn LU ; Wernersson, Erik LU and Lund, Mikael LU
- organization
- publishing date
- 2015
- 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}}, }