On the Structure and Dynamic Properties of Aqueous Solutions: Molecular Dynamics Simulation of Cl− and Cl2- in Water
On the Structure and Dynamic Properties of Aqueous Solutions: Molecular Dynamics Simulation of Cl− and Cl2- in Water
复制标题
水溶液的结构和动力学性质：水中 Cl− 和 Cl2- 的分子动力学模拟
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
J. Padró
中科院分区：
文献类型：
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作者：
E. Guàrdia;J. Padró
摘要采用四种稍有不同的简单点电荷（SPC）势对水中Cl-和Cl 2-进行了分子动力学模拟。结构和动力学性质，包括再取向和停留时间，速度自相关函数，自扩散系数和谱密度进行了分析。讨论了水化壳层中离子的电荷以及水的柔性、分子的偶极矩、电荷分布和分子的几何构型对水化壳层中离子和水分子性质的影响。
Abstract Molecular dynamics simulations of Cl− and Cl2− in water with four slightly different versions of the simple point charge (SPC) potential have been carried out. Both structural and dynamic properties including reorientational and residence times, velocity autocorrelation functions, self diffusion coefficients and spectral densities have been analyzed. The influence of ionic charge as well as flexibility, molecular dipole moment, charge distribution and molecular geometry of water on the properties of ions and water molecules in the hydration shell is discussed.