Solubility of cellulose in supercritical water studied by molecular dynamics simulations

The Journal of Physical Chemistry. B
Lasse K TolonenJakob Wohlert

Abstract

The insolubility of cellulose in ambient water and most aqueous systems presents a major scientific and practical challenge. Intriguingly though, the dissolution of cellulose has been reported to occur in supercritical water. In this study, cellulose solubility in ambient and supercritical water of varying density (0.2, 0.7, and 1.0 g cm(-3)) was studied by atomistic molecular dynamics simulations using the CHARMM36 force field and TIP3P water. The Gibbs energy of dissolution was determined between a nanocrystal (4 × 4 × 20 anhydroglucose residues) and a fully dissociated state using the two-phase thermodynamics model. The analysis of Gibbs energy suggested that cellulose is soluble in supercritical water at each of the studied densities and that cellulose dissolution is typically driven by the entropy gain upon the chain dissociation while simultaneously hindered by the loss of solvent entropy. Chain dissociation caused density augmentation around the cellulose chains, which improved water-water bonding in low density supercritical water whereas the opposite occurred in ambient and high density supercritical water.

References

Jun 16, 2000·Applied Radiation and Isotopes : Including Data, Instrumentation and Methods for Use in Agriculture, Industry and Medicine·J R MercerS A McQuarrie
Nov 22, 2005·Carbohydrate Research·James F MatthewsJohn W Brady
Jan 11, 2007·The Journal of Chemical Physics·Giovanni BussiMichele Parrinello
May 13, 2008·Journal of Computational Chemistry·Olgun GuvenchAlexander D Mackerell
Oct 15, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·M BernabeiA K Soper
Oct 15, 2009·Journal of the American Chemical Society·Tongye ShenS Gnanakaran
Feb 18, 2010·Journal of Chemical Theory and Computation·Olgun GuvenchAlexander D Mackerell
May 28, 2010·The Journal of Physical Chemistry. B·Shiang-Tai LinWilliam A Goddard
Aug 14, 2010·Carbohydrate Research·Malin BergenstråhleJohn W Brady
Mar 24, 2011·The Journal of Physical Chemistry. B·Sami PaavilainenIlpo Vattulainen
Jun 8, 2011·Biomacromolecules·Lasse K TolonenHerbert Sixta
Sep 29, 2011·The Journal of Physical Chemistry. B·Adam S GrossJhih-Wei Chu
Apr 19, 2012·Physical Chemistry Chemical Physics : PCCP·Adam S GrossJhih-Wei Chu
Nov 7, 2012·Bioresource Technology·Danilo A CanteroM José Cocero
May 18, 2013·Biopolymers·Jodi A HaddenRobert J Woods
Feb 14, 2012·Journal of Chemical Theory and Computation·James F MatthewsMichael F Crowley

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Citations

Jun 9, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Josua Timotheus OberlerchnerAntje Potthast
Nov 7, 2015·The Journal of Physical Chemistry. B·Brooks D Rabideau, Ahmed E Ismail
Jan 12, 2021·Journal of Colloid and Interface Science·Saina KishaniJakob Wohlert

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