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Understanding the Inhibiting Effect of Small-Molecule Hydrogen Bond Donors on the Solubility of Cellulose in Tetrabutylammonium Acetate/DMSO
RISE - Research Institutes of Sweden, Swerea, Swerea IVF.
RISE - Research Institutes of Sweden, Swerea, Swerea IVF.ORCID iD: 0000-0002-5212-780X
RISE - Research Institutes of Sweden, Swerea, Swerea IVF.ORCID iD: 0000-0002-6498-7022
RISE - Research Institutes of Sweden, Swerea, Swerea IVF.ORCID iD: 0000-0003-1259-6414
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2017 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 121, no 50, p. 11241-11248Article in journal (Refereed) Published
Abstract [en]

Certain ionic liquids are powerful cellulose solvents, but tend to be less effective when small-molecule hydrogen bond donors are present. This is generally attributed to competition with cellulose for hydrogen bonding opportunities to the anion of the ionic liquid. We show that the solubility of cellulose in dimethyl sulfoxide solutions of tetrabutylammonium acetate is less strongly affected by water than by ethanol on a molar basis, contrary to what can be expected based on hydrogen bond stoichiometry. Molecular dynamics simulations indicate that the higher tolerance to water is due to water-cellulose interactions that improves solvation of cellulose and, thereby, marginally favors dissolution. Through Kirkwood-Buff theory we show that water, but not ethanol, improves the solvent quality of DMSO and partly compensates for the loss of acetate-cellulose hydrogen bonds.

Place, publisher, year, edition, pages
2017. Vol. 121, no 50, p. 11241-11248
Keywords [en]
Cellulose, Dimethyl sulfoxide, Ethanol, Ionic liquids, Molecular dynamics, Molecules, Organic solvents, Solubility, Cellulose hydrogen bonds, Cellulose solvent, Hydrogen bond donors, Inhibiting effect, Molecular dynamics simulations, Small molecules, Solvent quality, Tetrabutylammonium acetates, Hydrogen bonds
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Natural Sciences
Identifiers
URN: urn:nbn:se:ri:diva-33042DOI: 10.1021/acs.jpcb.7b08501Scopus ID: 2-s2.0-85037599708OAI: oai:DiVA.org:ri-33042DiVA, id: diva2:1173168
Available from: 2018-01-11 Created: 2018-01-11 Last updated: 2018-08-15Bibliographically approved

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