Projects per year
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 language | English |
|---|---|
| Pages (from-to) | 26-31 |
| Journal | Nordic Pulp & Paper Research Journal |
| Volume | 30 |
| Issue number | 1 |
| Publication status | Published - 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 (including Surface- and Colloid Chemistry)
- Theoretical Chemistry (including Computational Chemistry)
Free keywords
- Cellulose interactions
- Electronic polarizability
- Wolf electrostatics
- POL3-water
- SPC/E-water
- Molecular simulation
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Dive into the research topics of 'Cellulose-Water Interactions: Effect of electronic polarizability'. Together they form a unique fingerprint.Projects
- 1 Finished
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Electric interactions: A study of cellulose
Stenqvist, B. (Research student), Lund, M. (Supervisor), Karlström, G. (Assistant supervisor) & Veryazov, V. (Assistant supervisor)
2011/11/01 → 2016/05/31
Project: Dissertation
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