DMF水溶液的分子动力学模拟

Molecular Dynamics Simulation for DMF Aqueous Solution

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 。

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 H-1 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.