Molecular Modelling of Cellulose Dissolution
Journal article, 2013

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 degrees C and 1 bar, 160 degrees C and 6.2 bar, and 250 degrees C and 39.7 bar. The results show that the cellulose crystal dissolves in saturated steam at the higher temperatures and pressures.





Lignocellulosic Waste





Molecular Modelling




Faranak Bazooyar

Chalmers, Chemical and Biological Engineering

University of Borås

Mohammad Taherzadeh Esfahani

University of Borås

Claes Niklasson

Chalmers, Chemical and Biological Engineering, Chemical Reaction Engineering

Kim Bolton

University of Borås

Journal of Computational and Theoretical Nanoscience

1546-1955 (ISSN) 1546-1963 (eISSN)

Vol. 10 11 2639-2646

Subject Categories

Chemical Sciences



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