DataVXNordic Pulp & Paper Research JournalPaper
journal article·2014-01-01Open access

Computational modeling of the structure relaxation and dispersion thermodynamics of pristine and modified cellulose nanocrystals in solution

S. R. Stoyanov, O. Lyubimova, S. Gusarov, A. Kovalenko

Nordic Pulp & Paper Research Journal· Volume 29· Issue 1
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Source abstract

Abstract

Cellulose nanocrystals (CNC) exhibit superior mechanical properties and attracted attention as reinforcing additives in polymer nanocomposites. Largescale use of CNC in polymer and biocomoposite materials is currently limited due to its low solubility in nonpolar solvents. We employ a multiscale modeling platform based on the 3D-RISM-KH molecular theory of solvation to study the solvation structure and effective interactions of pristine, sulfonated, and esterified CNC in water, aqueous NaCl solution, an ionic liquid, and benzene. Insights from these studies are intended to help rationally design grafted CNC particles with improved dispersion and preserved mechanical properties that can be more effectively incorporated into materials as reinforcement additives.
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Research context

PolymersNanomaterialsComposites

OpenAlex topics: Advanced Cellulose Research Studies · Lignin and Wood Chemistry

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Affiliations

National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Dr., Edmonton, Alberta, T6G 2M9, Canada, Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta, Canada, Canmet Energy Technology Centre, Natural Resources Canada , Devon , Alberta, T9G 1A8, Canada

National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Dr., Edmonton, Alberta, Canada, Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta, T6G 2G8 , Edmonton , Canada

National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Dr. , Edmonton , Alberta, T6G 2M9, Canada

References

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