Dynamical properties of the soft sticky dipole model of water: Molecular dynamics simulations
Dynamical properties of the soft sticky dipole model of water: Molecular dynamics simulations
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DOI：
10.1063/1.479546
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发表时间：
1999-08-08
影响因子：
4.4
通讯作者：
Ichiye, T
中科院分区：
文献类型：
--
作者：
Chandra, A;Ichiye, T
采用分子动力学方法计算了水的软粘偶极子（SSD）模型的动力学性质。由于这不是一个简单的点模型，由SSD势产生的力和力矩在这里推导出来。采用埃瓦尔德方法对静电相互作用在微正则系综中进行了模拟。评价了与水分子平移和旋转运动相关的各种时间相关函数和动力学量，并与其他两种常用的液态水模型，即分子间可转移电位-三点（TIP3P）模型和简单点电荷/扩展（SPC/E）模型以及实验进行了比较。SSD水模型的动力学性质与实验结果一致，在大多数情况下似乎比TIP3P和SPC/E模型更好，正如之前所显示的热力学、结构和介电性质一样。此外，SSD模型的分子动力学模拟比TIP3P、SPC/E和其他多位点模型运行得快得多。(C) 1999年美国物理研究所。[s0021 - 9606 (99) 51430 - x)。
Dynamical properties of the soft sticky dipole (SSD) model of water are calculated by means of molecular dynamics simulations. Since this is not a simple point model, the forces and torques arising from the SSD potential are derived here. Simulations are carried out in the microcanonical ensemble employing the Ewald method for the electrostatic interactions. Various time correlation functions and dynamical quantities associated with the translational and rotational motion of water molecules are evaluated and compared with those of two other commonly used models of liquid water, namely the transferable intermolecular potential-three points (TIP3P) and simple point charge/extended (SPC/E) models, and also with experiments. The dynamical properties of the SSD water model are found to be in good agreement with the experimental results and appear to be better than the TIP3P and SPC/E models in most cases, as has been previously shown for its thermodynamic, structural, and dielectric properties. Also, molecular dynamics simulations of the SSD model are found to run much faster than TIP3P, SPC/E, and other multisite models. (C) 1999 American Institute of Physics. [S0021-9606(99)51430-X].