Cellulose-Water Interactions: Effect of electronic polarizability

Björn Stenqvist, Erik Wernersson, Mikael Lund

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)26-31
JournalNordic Pulp & Paper Research Journal
Volume30
Issue number1
Publication statusPublished - 2015

Bibliographical note

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)

Subject classification (UKÄ)

  • Physical Chemistry
  • Theoretical Chemistry

Free keywords

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

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