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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Cellulose-Water Interactions: Effect of electronic polarizability

Author

  • Björn Stenqvist
  • Erik Wernersson
  • Mikael Lund

Summary, in English

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.

Department/s

  • Computational Chemistry
  • Physical Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2015

Language

English

Pages

26-31

Publication/Series

Nordic Pulp & Paper Research Journal

Volume

30

Issue

1

Document type

Journal article

Publisher

De Gruyter

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)
  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • Cellulose interactions
  • Electronic polarizability
  • Wolf electrostatics
  • POL3-water
  • SPC/E-water
  • Molecular simulation

Status

Published

Project

  • Electric interactions: A study of cellulose

ISBN/ISSN/Other

  • ISSN: 0283-2631