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Cellulose
Published in: Cellulose 4/2014

01-08-2014 | Original Paper

Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs

Authors: Pan Chen, Yoshiharu Nishiyama, Karim Mazeau

Published in: Cellulose | Issue 4/2014

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Abstract

The influence of the non-bonded parameters, i.e., Lennard-Jones and the partial atomic charges, on the predicted unit cell dimensions of different allomorphs of cellulose were studied in the framework of the GROMOS force field. Systematic variation of partial atomic charges revealed the particular importance of charge distribution at the proximity of glycosidic linkage to the monoclinic angles. Furthermore, the unit cell parameters were better predicted when the repulsive term of the united atom CH1 (carbon atoms bearing one hydrogen) was optimized. The a-axis of cellulose Iβ was over estimated by more than 7 and 8.3 % in GROMOS-53A6 and GROMOS-56Acarbo respectively, but gave prediction within 0.2 % from experimental value, i.e. within experimental accuracy, when the CH1 repulsion term was optimized and CHARMM charge set was imported. At the same time, the average deviation from experimental values of the lattice parameters of four allomorphs was improved from 2.36 to 1.18 % for GROMOS-53a6 and from 2.53 to 1.75 % for GROMOS-56Acarbo.
previous article 1H NMR analysis of cellulose dissolved in non-deuterated ionic liquids
next article Vibrational sum-frequency-generation (SFG) spectroscopy study of the structural assembly of cellulose microfibrils in reaction woods

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Appendix
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Metadata
Title
Atomic partial charges and one Lennard-Jones parameter crucial to model cellulose allomorphs
Authors
Pan Chen
Yoshiharu Nishiyama
Karim Mazeau
Publication date
01-08-2014
Publisher
Springer Netherlands
Published in
Cellulose / Issue 4/2014
Print ISSN: 0969-0239
Electronic ISSN: 1572-882X
DOI
https://doi.org/10.1007/s10570-014-0279-2

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