Structural dynamics of cellobiose in 1-butyl-3-methylimidazolium chloride ionic liquid

doi:10.11949/j.issn.0438-1157.20161585

Abstract

Abstract:

Molecular dynamic simulations were performed for the structural dynamics of cellobiose in the ionic liquid (IL) 1-butyl-3-methylimidazolium chloride ([C₄mim]Cl) under 1 atm and 800 atm.Results show that the interaction between cellobiose and ionic liquid is enhanced due to the formation of intermolecuar hydrogen bond, and thus break the intramolecular hydrogen bonding network within cellobiose under high pressure.Spatial distribution functions were calculated for the visualization of the solvation environments of cellobiose under 1 atm and 800 atm, and the intra- and intermolecular hydrogen bonding effect were quantitatively investigated by using radial distribution functions.The results would be helpful for understanding about the mechanism of dissolving cellobiose in ionic liquid at chemical bond level.

Key words: cellobiose, ionic liquids, molecular simulation, pressure, principal component analysis

摘要：

开展分子动力学模拟探索不同压力条件下纤维素的基本结构单元——纤维二糖在离子液体1-丁基-3-甲基咪唑氯盐（[C₄mim]Cl）中的结构动力学特征。研究结果表明，高压环境使二糖分子内氢键网络结构瓦解，二糖与阴阳离子间相互作用增强，形成溶质-溶剂间氢键。借助空间分布函数得到常压及高压环境下二糖分子周围溶剂层分布特征，并通过径向分布函数定量考察了纤维二糖/离子液体体系分子间与分子内的氢键特征，为在化学键水平上认识纤维素在离子液体中溶解机制提供必要的理论基础。

关键词: 纤维二糖, 离子液体, 分子模拟, 压力, 主元分析

CLC Number:

O641

LIU Jia, DU Fenfen, YAN Siyi, CAI Kaicong. Structural dynamics of cellobiose in 1-butyl-3-methylimidazolium chloride ionic liquid[J]. CIESC Journal, 2016, 67(S2): 26-31.

刘佳, 杜芬芬, 严思仪, 蔡开聪. 纤维二糖在离子液体1-丁基-3-甲基咪唑氯盐中的结构动力学特性[J]. 化工学报, 2016, 67(S2): 26-31.

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