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Validating Empirical Force Fields for Molecular-level Simulation of Cellulose Dissolution
University of Borås, School of Engineering.
University of Borås, School of Engineering.
2012 (English)In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 984, p. 119-127Article in journal (Refereed) Published
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Abstract [en]

The calculations presented here, which include dynamics simulations using molecular mechanics forcefields and first principles studies, indicate that the COMPASS forcefield is preferred over the Dreiding and Universal forcefields for studying dissolution of large cellulose structures. The validity of these forcefields was assessed by comparing structures and energies of cellobiose, which is the shortest cellulose chain, obtained from the forcefields with those obtained from MP2 and DFT methods. In agreement with the first principles methods, COMPASS is the only forcefield of the three studied here that favors the anti form of cellobiose in the vacuum. This forcefield was also used to compare changes in energies when hydrating cellobiose with 1–4 water molecules. Although the COMPASS forcefield does not yield the change from anti to syn minimum energy structure when hydrating with more than two water molecules – as predicted by DFT – it does predict that the syn conformer is preferred when simulating cellobiose in bulk liquid water and at temperatures relevant to cellulosedissolution. This indicates that the COMPASS forcefield yields valid structures of cellulose under these conditions. Simulations based on the COMPASS forcefield show that, due to entropic effects, the syn form of cellobiose is energetically preferred at elevated temperature, both in vacuum and in bulk water. This is also in agreement with DFT calculations.

Place, publisher, year, edition, pages
Elsevier , 2012. Vol. 984, p. 119-127
Keywords [en]
cellulose, DFT, COMPASS
Keywords [sv]
Energi och material
National Category
Materials Chemistry
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Identifiers
URN: urn:nbn:se:hb:diva-1273DOI: 10.1016/j.comptc.2012.01.020ISI: 000302432600016Local ID: 2320/10747OAI: oai:DiVA.org:hb-1273DiVA, id: diva2:869297
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2017-11-23Bibliographically approved

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Bazooyar, FaranakBolton, Kim

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