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The mechanism of ce...
The mechanism of cellulose solubilization by urea studied by molecular simulation
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- Wernersson, Erik (author)
- Lund University,Lunds universitet,Fysikalisk kemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Physical Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Stenqvist, Björn (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Lund, Mikael (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2015-01-20
- 2015
- English.
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In: Cellulose. - : Springer Science and Business Media LLC. - 0969-0239 .- 1572-882X. ; 22:2, s. 991-1001
- Related links:
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http://dx.doi.org/10...
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Abstract
Subject headings
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- We used molecular dynamics simulation to model the effect of urea and thiourea on the solvent quality of aqueous solutions with respect to cellulose. A model system consisting of a periodically replicated cellulose molecule of effectively infinite degree of polymerization immersed in aqueous (thio-)urea solution was considered. Kirkwood-Buff theory, which relates the pair distribution functions to the concentration derivatives of the chemical potential, allowed the solubilization effect to be quantified in terms of the preferential binding of urea over water to the cellulose molecule. We found that urea is preferentially adsorbed on the hydrophobic faces of the anhydroglucose rings but has the same affinity as water to the hydroxyl groups. Thus, the simulations suggest that urea acts primarily by mitigating the effect of the hydrophobic portions of the cellulose molecule.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Solubilization
- Urea
- Thiourea
- Molecular dynamics
- Kirkwood-Buff theory
Publication and Content Type
- art (subject category)
- ref (subject category)
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