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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, Material och produktion, IVF.ORCID-id: 0000-0002-2513-4289
RISE - Research Institutes of Sweden, Material och produktion, IVF.ORCID-id: 0000-0002-5212-780x
RISE - Research Institutes of Sweden, Material och produktion, IVF.ORCID-id: 0000-0002-6498-7022
RISE - Research Institutes of Sweden, Material och produktion, IVF.ORCID-id: 0000-0003-1259-6414
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2017 (Engelska)Ingår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 121, nr 50, s. 11241-11248Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2017. Vol. 121, nr 50, s. 11241-11248
Nyckelord [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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Naturvetenskap
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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
Tillgänglig från: 2018-01-11 Skapad: 2018-01-11 Senast uppdaterad: 2019-06-27Bibliografiskt granskad

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Bengtsson, JennyOlsson, CarinaKöhnke, Tobias

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