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Volume 10, Issue 3
Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations

Xue-Wei Jiang, Hong-Hui Zhang, An-Hua Zhong

DOI: 10.3993/jfbim00267

Journal of Fiber Bioengineering & Informatics, 10 (2017), pp. 141-154.

Published online: 2017-10

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  • Abstract

Revealing the interaction mechanism of cellulose Iβ can help us to understand dissolution and modification mechanisms of cellulose fiber. In this paper, molecular dynamics simulation was used to analyze different interaction of cellulose Iβ. We found that the total interaction of Van der Waals, electrostatic and solvation energy per chain are -90:93 kcal/mol at 298 K. In order to get insight into the interaction mechanism, the energy distribution of each residue and mean interaction were analyzed. The interaction were divided into the intrachain, interchain and intersheet. The results show that Van der Waals interaction is important to stacking cellulose sheets, while the sum of electrostatic and solvation energy is also play a major role in intersheet interaction. Electrostatic energy plays a role certainly in the intrasheet interaction, and the thermal stability mechanism of intrachain is different to interchain.


  • Keywords

Van der Waals Interaction Electrostatic Interaction Cellulose Iβ Molecular Dynamics.

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COPYRIGHT: © Global Science Press

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@Article{JFBI-10-141, author = {Xue-Wei Jiang, Hong-Hui Zhang, An-Hua Zhong}, title = {Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations}, journal = {Journal of Fiber Bioengineering and Informatics}, year = {2017}, volume = {10}, number = {3}, pages = {141--154}, abstract = {

Revealing the interaction mechanism of cellulose Iβ can help us to understand dissolution and modification mechanisms of cellulose fiber. In this paper, molecular dynamics simulation was used to analyze different interaction of cellulose Iβ. We found that the total interaction of Van der Waals, electrostatic and solvation energy per chain are -90:93 kcal/mol at 298 K. In order to get insight into the interaction mechanism, the energy distribution of each residue and mean interaction were analyzed. The interaction were divided into the intrachain, interchain and intersheet. The results show that Van der Waals interaction is important to stacking cellulose sheets, while the sum of electrostatic and solvation energy is also play a major role in intersheet interaction. Electrostatic energy plays a role certainly in the intrasheet interaction, and the thermal stability mechanism of intrachain is different to interchain.


}, issn = {2617-8699}, doi = {https://doi.org/10.3993/jfbim00267}, url = {http://global-sci.org/intro/article_detail/jfbi/12565.html} }
TY - JOUR T1 - Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations AU - Xue-Wei Jiang, Hong-Hui Zhang, An-Hua Zhong JO - Journal of Fiber Bioengineering and Informatics VL - 3 SP - 141 EP - 154 PY - 2017 DA - 2017/10 SN - 10 DO - http://doi.org/10.3993/jfbim00267 UR - https://global-sci.org/intro/article_detail/jfbi/12565.html KW - Van der Waals Interaction KW - Electrostatic Interaction KW - Cellulose Iβ KW - Molecular Dynamics. AB -

Revealing the interaction mechanism of cellulose Iβ can help us to understand dissolution and modification mechanisms of cellulose fiber. In this paper, molecular dynamics simulation was used to analyze different interaction of cellulose Iβ. We found that the total interaction of Van der Waals, electrostatic and solvation energy per chain are -90:93 kcal/mol at 298 K. In order to get insight into the interaction mechanism, the energy distribution of each residue and mean interaction were analyzed. The interaction were divided into the intrachain, interchain and intersheet. The results show that Van der Waals interaction is important to stacking cellulose sheets, while the sum of electrostatic and solvation energy is also play a major role in intersheet interaction. Electrostatic energy plays a role certainly in the intrasheet interaction, and the thermal stability mechanism of intrachain is different to interchain.


Xue-Wei Jiang, Hong-Hui Zhang, An-Hua Zhong. (2017). Revealing the Interaction Mechanism Stabilizing Crystalline Cellulose Iβ by Molecular Dynamics Simulations. Journal of Fiber Bioengineering and Informatics. 10 (3). 141-154. doi:10.3993/jfbim00267
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