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Vol. 26 No. 24 (2014)

Copyright (c) 2014 Yuhua Wu*, Ning Wang, Hongcun Bai

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This work is licensed under a Creative Commons Attribution 4.0 International License.

First-Principle Simulations on the Elongation of Polymerized Cellulose Building Blocks

https://doi.org/10.14233/ajchem.2014.17954
Yuhua Wu*
School of Chemistry Science and Engineering, Ningxia University, Yinchuan, P.R. China *Corresponding author: Fax: +86 951 2062033; Tel: +86 951 2062045; E-mail: yuhua236@foxmail.com
Ning Wang
School of Chemistry Science and Engineering, Ningxia University, Yinchuan, P.R. China *Corresponding author: Fax: +86 951 2062033; Tel: +86 951 2062045; E-mail: yuhua236@foxmail.com
Hongcun Bai
School of Chemistry Science and Engineering, Ningxia University, Yinchuan, P.R. China *Corresponding author: Fax: +86 951 2062033; Tel: +86 951 2062045; E-mail: yuhua236@foxmail.com

Corresponding Author(s) : Yuhua Wu*

Asian Journal of Chemistry, Vol. 26 No. 24 (2014)

Abstract

This work presents first-principle simulations on the elongation effect of cellulose building blocks with different lengths. The models of finite oligomers and infinite polymers are both considered. The hydrogen bonding, total energies and electronic properties of the polymerized cellulose structures are investigated. The simulations confirm the hydrogen bonding in these cellulose building blocks. Due to the size-dependent effects at nanometer scale, the longer cellulose chains exhibit lower energies than the short. A quantitative relation of energy respect to number of glucose is obtained. It is found that the lengths of chains, the configuration and solvent effects are important factors for the electronic properties of the cellulose polymers. The energy band structures and Young’s modulus of the cellulose polymers are also investigated based on first-principle calculations.

Keywords

Cellulose building blocks Elongation effect Density functional theory Polymers.
Wu*, Y., Wang, N., & Bai, H. (2014). First-Principle Simulations on the Elongation of Polymerized Cellulose Building Blocks. Asian Journal of Chemistry, 26(24), 8467–8470. https://doi.org/10.14233/ajchem.2014.17954
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