New evaluation of reconstructed spatial distribution function from radial distribution functions.
New evaluation of reconstructed spatial distribution function from radial distribution functions.
复制标题
DOI：
10.1063/1.2345199
复制
发表时间：
2006-09
期刊：
影响因子：
--
通讯作者：
D. Yokogawa;Hirofumi Sato;S. Sakaki
中科院分区：
文献类型：
--
作者：
D. Yokogawa;Hirofumi Sato;S. Sakaki
尽管三维（3D）溶剂化结构比一维结构提供更多信息，但其评估在实验和理论上都很困难。在我们之前的通讯中 [Yokogawa 等人，J. Chem。物理。 123, 211102 (2005)]，我们提出了一种新方法，从一组径向分布函数（RDF）中呈现重建的空间分布函数（RC-SDF）。在本文中，我们成功地使用新的基础集更准确地扩展了该方法。作为例子，这种新方法应用于两种液体溶剂化结构：甲醇和二甲亚砜。他们在这里评估的 RC-SDF 清楚地表明，前一种溶剂化结构定义明确，而后一种溶剂化结构很宽泛，这与直接从分子动力学模拟计算的 SDF 非常吻合。这些结果表明该方法可以以合理的计算成本很好地重现这些 3D 溶剂化结构。
Although three dimensional (3D) solvation structure is much more informative than one dimensional structure, its evaluation is difficult experimentally and theoretically. In our previous Communication [Yokogawa et al., J. Chem. Phys. 123, 211102 (2005)], we proposed a new method to present reconstructed spatial distribution function (RC-SDF) from a set of radial distribution functions (RDFs). In this article, we successfully extended the method more accurately with new basis sets. This new method was applied to two liquid solvation structures, methanol and dimethyl sulfoxide, as examples. Their RC-SDFs evaluated here clearly show that the former solvation structure is well defined while the latter one is broad, which agrees well with the SDFs calculated directly from molecular dynamics simulations. These results indicate that the method can reproduce well these 3D solvation structures in reasonable computational cost.