The Wolf method applied to the liquid-vapor interface of water.
The Wolf method applied to the liquid-vapor interface of water.
复制标题
Wolf方法应用于水的液-汽界面。
DOI：
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发表时间：
2008
影响因子：
4.4
通讯作者：
J. Alejandre
中科院分区：
文献类型：
--
作者：
Francisco Noé Mendoza;J. López;G. A. Chapela;J. Alejandre
静电相互作用的Wolf方法的计算适用于在液相和在水的液-气界面，其结果进行了比较，从Ewald总和方法。利用分子动力学模拟计算了室温下的径向分布函数。界面模拟被用来获得共存密度和表面张力沿着共存曲线。水模型是扩展的简单点电荷模型的灵活版本。Wolf方法给出了良好的结构结果，公平的共存密度，和穷人的表面张力相比，使用Ewald总和方法。
The Wolf method for the calculation of electrostatic interactions is applied in a liquid phase and at the liquid-vapor interface of water and its results are compared with those from the Ewald sums method. Molecular dynamics simulations are performed to calculate the radial distribution functions at room temperature. The interface simulations are used to obtain the coexisting densities and surface tension along the coexistence curve. The water model is a flexible version of the extended simple point charge model. The Wolf method gives good structural results, fair coexistence densities, and poor surface tensions as compared with those obtained using the Ewald sums method.