Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (02): 163-168. Previous Articles     Next Articles

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纤维素Iβ晶体热力学性质的分子动力学研究

廖瑞金*,朱孟兆,严家明,杨丽君,周欣   

  1. (输配电装备及系统安全与新技术国家重点实验室(重庆大学) 重庆 400044)
  • 投稿日期:2010-02-03 修回日期:2010-06-17 发布日期:2010-09-26
  • 通讯作者: 廖瑞金 E-mail:rjliao@cqu.edu.cn
  • 基金资助:

    国家重点基础研究发展计划973项目;输配电装备及系统安全与新技术国家重点实验室自主研究项目;重庆市自然科学基金项目

Molecular Dynamics Study of Thermodynamic Properties of Cellulose Iβ Crystal

LIAO Rui-Jin, ZHU Meng-Zhao, YAN Jia-Ming, YANG Li-Jun, ZHOU Xin   

  1. (The State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044)
  • Received:2010-02-03 Revised:2010-06-17 Published:2010-09-26
  • Supported by:

    ;Scientific Research Foundation of SKL of Power Transmission and System Security

Mechanical properties of cellulose Iβ crystal were studied using molecular dynamics. Firstly, mechanical properties of the cellulose Iβ crystal model offered by Nishiyama were calculated. By analyzing the mechanical parameters of cellulose Iβ crystal, it was found that the cellulose Iβ crystal was the anisotropic elastic material whose elasticity was much bigger in the direction of chains of cellulose molecules than other two directions and had good ductility. The Young s modulus also agreed with the data which was calculated by Tanaka. Subsequently, the mechanical properties of cellulose Iβ crystals were calculated under the transformer operating temperatures. The changes of mechanics parameters were not obvious under the transformer temperatures. The same law was also found when calculating the density of hydrogen bond in the crystals under different temperatures, but the standard deviation of the density of hydrogen bond became bigger when the temperature increased, reflecting the influence of temperature to the stability of cellulose crystals. Through analysis of density distribution in the direction of crystal layer, with the temperature increasing, the standardized crystal structure became weakened. Finally the movement of chains had been studied and found that the higher the temperature was, the more intensely the movement of chains were, which agreed with the result manifested by the density of hydrogen bond.

Key words: cellulose Iβ crystal, temperature, mechanical properties, hydrogen bond density, density distribution, movement of chains