甲酰胺水溶液分子动力学模拟.pdfVIP

理化学学报(Wuli Huaxue Xuebao) July A cta Phys. Chim. Sin., 2008, 24(7) ：1169-1174 1169 [Article] 甲酰胺水溶液的分子动力学模拟 秋婵 梁婉春 胡兴邦 李浩然 (浙江大学化学系, 杭州 310027) 摘要： 为了解重要的生化模型甲酰胺在水溶液中的微观结构, 采用全原子力场在全浓度范围内对甲酰胺溶液 进行了分子动力学模拟, 得到了溶液的径向分布函数, 分析计算了溶质和溶剂分子间的相互作用, 对甲酰胺和水 分子的氢键缔合情况进行了分析. 研究发现羰基侧的H 原子与水分子能形成C—H O 弱相互作用. 在作者早 期的研究中发现, 此相互作用对于阻碍甲酰胺的异构化具有重要意义, 特别是当甲酰胺在溶液中含量增大时, 此 相互作用更加不能忽视. 全浓度溶液的模拟表明, 甲酰胺在稀浓度区可以促进水局部结构的增强, 随FM 浓度增 加, 由水的自身缔合转变为水与FM 的交叉缔合, 在FM 高浓度区, 两者的交叉缔合将逐渐被甲酰胺自身的线状 缔合代替. 关键词： 分子动力学模拟; 氢键; 径向分布函数; 甲酰胺 中图分类号： O642 Molecular Dynamics Simulation for Formamide Aqueous Solution SHEN Qiu Chan LIANG Wan Chun HU Xing Bang LI Hao Ran (Department of Chemistry, Zheji ang University, Hangzhou 310027, P. R. China) Abstract ： In order to know more about the microcosmic structure of the important biochemical model molecule formamide (FM) in aqueous solution, the Optimized Potentials for Liquid Simulations All Atom (OPLSAA) model were used in the molecular dynamics (MD) simulation for the aqueous solution of FM in the whole concentration range. The radial distribution functions of the solutions were obtained. The interaction between water molecule and FM molecule was analyzed and calculated. It was found that there was a weak interaction (C—H O) between the C—H beside the carbonyl of FM and water. The weak interaction could not be ignored, which was suggested to