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采用OptimizedPotentialsforLiquidSimulations-AllAtom(OPLSAA)模型对298.15KN,N-二甲基乙酰胺(DMA)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DMA水溶液中各形态氢的比例分数并对该温度下的1HNMR数据进行了拟合.模拟结果表明:选用的OPLSAA模型是可靠的,它能反映DMA水溶液体系本质的势能;并与前期N,N-二甲基甲酰胺(DMF)水溶液的研究结果进行了比较,研究发现:酰胺自身结构和酰胺浓度是影响酰胺水溶液性质的主要因素.
Abstract：The optimized Potentials for Liquid Simulations-All Atom (OPLSAA) model has been used in molecular dynamics simulation for N, N-dimethylacetamide (DMA) aqueous solutions at 298.15 K. The radial distribution functions of solutions were determined. Proportion fractions of various types of hydrogen at different DMA concentration were counted and the corresponding 1H NMR data were fitted. Good agreements were obtained when these calculated values were compared with experimental values. The simulation results show that the OPLSAA model is reliable and can reflect the essence potential energy of DMA aqueous solutions. In addition, these results were compared with those of aqueous N, N-dimethyformamide (DMF) solutions. It was found that the hydrogen bond interaction of DMA and H2O was stronger than that of DMF. The effect of the amides on the structure of water was very mach dependent upon the solution composition and the intrinsic molecular structure of the amides.
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基本信息:
DOI：
中图分类号:O623
引用信息:
[1]朱龙华,沈晓春,平磊,王兰州.DMA水溶液的分子动力学模拟[J].中国计量学院学报,2005(01).
基金信息:
浙江省自然科学基金资助项目(No.M203033)