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Vol. 25 No. 9 (2013): Vol 25 Issue 9

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Molecular Dynamic Simulation Study on Thermal Decomposition Mechanism of Cellulose

https://doi.org/10.14233/ajchem.2013.14157
Jinbao Huang
School of Science, Guizhou University for Nationalities, Guiyang 550025, P.R. China
Hong Tong
School of Science, Guizhou University for Nationalities, Guiyang 550025, P.R. China
Guisheng Zeng
School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063, P.R. China
Yu Xie
School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063, P.R. China ; State Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou 510640, P.R. China
Weimin Li
School of Science, Guizhou University for Nationalities, Guiyang 550025, P.R. China

Corresponding Author(s) : Jinbao Huang

huangjinbao76@126.com

Asian Journal of Chemistry, Vol. 25 No. 9 (2013): Vol 25 Issue 9

Abstract

Cellulose is the most elementary component in biomass, of which thermal decomposition behaviour embodies the whole thermal decomposition law of biomass to a large extent. In order to ascertain the cellulose thermal decomposition mechanism and the formation mechanism of main products from the microscopic perspective, the thermal decomposition processes of cellulose single molecule with 10 monomers were investigated by molecular dynamic simulation method. The simulation results show that hydroxyl bonds begin to break when temperature reaches 450 K. While as the temperature increases to ca. 600 K, cellulose monomers get to be formed by glucoside bonds rupture; and pyranoid rings becomes open and all kinds of molecular fragments are formed at the same time. Based on the previous experimental results, the possible formation pathways of major products through reactions of all kinds of molecular fragments were analyzed.

Keywords

Molecular dynamic simulation Cellulose Thermal decomposition
Huang, J., Tong, H., Zeng, G., Xie, Y., & Li, W. (2013). Molecular Dynamic Simulation Study on Thermal Decomposition Mechanism of Cellulose. Asian Journal of Chemistry, 25(9), 4962–4966. https://doi.org/10.14233/ajchem.2013.14157
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