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Molecular modeling of cellulose dissolution
University of Borås, School of Engineering.ORCID iD: 0000-0003-4887-2433
University of Borås, School of Engineering.
2013 (English)In: Journal of Computational and Theoretical Nanoscience, ISSN 1546-1955, E-ISSN 1546-1963, Vol. 10, no 11, 2639-2648 p.Article in journal (Refereed) Published
Sustainable development
The content falls within the scope of Sustainable Development
Abstract [en]

In this work we present computational studies that shed light on the molecular mechanism of the initial stages of cellulose dissolution in saturated steam, which is an important pretreatment step in the conversion of lignocellulose to biofuel. The COMPASS, Dreiding and Universal molecular mechanics force fields and the B3LYP density functional with 6-311G, 6-311++G(d,p) and 6-311++G(2d,2p) basis sets were used to study systems containing glucose, cellobiose and water. These molecular systems were studied since they are sufficiently small to perform the density functional theory calculations in a tractable time, while also being relevant to the dissolution of cellulose in saturated steam. Comparison of the energies and structures obtained from the three force fields with those obtained from the first principles method showed that the COMPASS force field is preferred to the other two and that this force field gives similar structures obtained from the first principles method. This supports the validity of the COMPASS force field for studying cellulose dissolution in saturated steam, and preliminary simulations were performed using grand canonical Monte Carlo and molecular dynamics simulations of cellulose dissolution in saturated steam at 100 °C and 1 bar, 160 °C and 6.2 bar, and 250 °C and 39.7 bar. The results show that the cellulose crystal dissolves in saturated steam at the higher temperatures and pressures.

Place, publisher, year, edition, pages
American Scientific Publishers , 2013. Vol. 10, no 11, 2639-2648 p.
Keyword [en]
Computer simulation, Resource recovery, Biotechnology
National Category
Chemical Engineering
Research subject
Resource Recovery
Identifiers
URN: urn:nbn:se:hb:diva-1647DOI: 10.1166/jctn.2013.3263ISI: 000326770800021Local ID: 2320/12926OAI: oai:DiVA.org:hb-1647DiVA: diva2:869716
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2016-06-28Bibliographically approved

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Taherzadeh, M.J.Bolton, K.
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CiteExportLink to record
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Citation style
  • apa
  • harvard1
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  • vancouver
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