化工学报2016，Vol.67Issue(z2)：26-31,6.DOI:10.11949/j.issn.0438-1157.20161585
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
Structural dynamics of cellobiose in 1-butyl-3-methylimidazolium chloride ionic liquid
摘要
Abstract
Molecular dynamic simulations were performed for the structural dynamics of cellobiose in the ionic liquid (IL)1-butyl-3-methylimidazolium chloride ([C4 mim]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.关键词
纤维二糖/离子液体/分子模拟/压力/主元分析Key words
cellobiose/ionic liquids/molecular simulation/pressure/principal component analysis分类
化学化工引用本文复制引用
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(z2):26-31,6.基金项目
国家自然科学基金项目(2020619) （2020619）
福建省教育厅资助项目(JA13063) （JA13063）
福建省师范大学大学生创新创业项目(201510394056,201610394054)。@@@@supported by the National Natural Science Foundation of China (2020619)and the Education Department of Fujian Province of China (JA13063) （201510394056,201610394054）
