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DMF水溶液的分子动力学模拟

Molecular Dynamics Simulation for DMF Aqueous Solution

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【作者】 朱龙华王兰州李浩然雷毅潘海华韩世钧

【Author】 ZHU, Long Hua , a WANG, Lan Zhou a LI, Hao Ran b LEI, Yi b PAN, Hai Hua b HAN, Shi Jun b ( a College of Life Sciences, China Institute of Metrology, Hangzhou 310034) ( b Department of Chemistry, Zhejiang University, Hangzhou 310027)

【机构】 中国计量学院生命科学学院浙江大学化学系浙江大学化学系 杭州310034杭州310034杭州310027杭州310027

【摘要】 采用OptimizedPotentialsforLiquidSimulations AllAtom (OPLSAA)模型对 2 98.15KN ,N 二甲基甲酰胺 (DMF)的水溶液进行了分子动力学模拟 ,确定了溶液的径向分布函数 ,统计了不同浓度的DMF水溶液中各形态氢的比例分数 ,并对该温度下的1HNMR数据进行了预测 ,结果与实验值吻合较好 .模拟结果表明 :选用的OPLSAA模型是可靠的 ,它能反映DMF水溶液体系本质的势能

【Abstract】 Optimized Potentials for Liquid Simulations All Atom (OPLSAA) model has been used in molecular dynamics simulation for N,N dimethylformamide (DMF) aqueous solution at 298 15 K. The radial distribution functions of solutions were determined. The proportion fractions of various type of hydrogen at different DMF concentration were counted and the corresponding 1H NMR data were predicted. Good agreements were obtained when these calculated values were compared with experimental values. The simulation results show that OPLSAA model is reliable, which can reflect the essence potential energy of DMF aqueous solution.

【基金】 国家自然科学基金 (No.2 99760 35)资助项目
  • 【文献出处】 化学学报 ,Acta Chimica Sinica , 编辑部邮箱 ,2003年04期
  • 【分类号】O621
  • 【被引频次】18
  • 【下载频次】410
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