高等学校化学学报Issue(4)：714-720,7.DOI:10.7503/cjcu20170683
碱/脲水溶液体系中纤维素包合物构型及纤维素与溶剂分子间相互作用力的分子动力学模拟
Molecular Dynamics Simulation on the Structure of Cellulose Inclusion Complexes and Interactions Between Cellulose Chains and Solvent Molecules in Alkali/urea Aqueous Solution
摘要
Abstract
The detail structure of cellulose inclusion complexes(ICs)in alkali/urea aqueous solution was investigated using molecular dynamics simulation. The spatial structure of cellulose ICs,the hydrogen-bonding network,the interactions between cellulose chains and solvent molecules and the effect of alkali metal ions on the formation of ICs were studied. The simulation results showed that the sodium ions and hydroxide ions mostly located and formed stable absorption conformation around hydroxyl and hydroxymethyl groups of cellulose. Urea molecules preferred to occupy the faces of the hydrophobic pyranose rings and form hydrogen bonds with hydroxyl groups and the pyranose ring oxygen. The interactions between cellulose chains and solvent molecules were also simulated. Nearby the hydroxyl groups, the non-bonding interactions between solvent molecules and hydroxylic oxygen atoms of cellulose were in the order of Na+>NH2CONH2>OH->H2O. On the faces of the pyranose rings of cellulose, urea molecules exhibited the strongest interaction with hydroxylic oxygen atoms. The effects of alkali metal ions in KOH/urea and NaOH/urea aqueous solutions on the stability of ICs were also discussed. Compared with K+, Na+could form a more stable configuration of cellulose ICs.关键词
分子动力学模拟/纤维素包合物/碱/脲水溶液Key words
Molecular dynamics simulation/Cellulose inclusion complex/Alkali/urea aqueous solution分类
化学化工引用本文复制引用
刘刚,张恒,孙恒,朱洪霞,张煜函,朱庆增,苑世领..碱/脲水溶液体系中纤维素包合物构型及纤维素与溶剂分子间相互作用力的分子动力学模拟[J].高等学校化学学报,2018,(4):714-720,7.基金项目
山东省自然科学基金(批准号:ZR2015BM009)、山东省科技发展计划项目(批准号:2014GGX102030)和山东省自主创新重大专项(批准号:2014ZZCX01106)资助.Supported by the Natural Science Foundation of Shandong Province,China(No.ZR2015BM009),the Science and Technology Development Project of Shandong Province,China(No.2014GGX102030)and the Major Projects of Independent Innovation in Shandong Province,China(No.2014ZZCX01106). （批准号:ZR2015BM009）
