Visualization of solvation structures in liquid mixtures
Visualization of solvation structures in liquid mixtures
复制标题
DOI：
10.1016/s1093-3263(98)00003-5
复制
发表时间：
1997-10-01
影响因子：
2.9
通讯作者：
Laaksonen, A
中科院分区：
文献类型：
--
作者：
Bergman, DL;Laaksonen, L;Laaksonen, A
空间分布函数的原子密度，SDF，已被提出作为一个自然的出发点，在液体和溶液中的局部分子结构的分析。这些系统中的局部结构通常是复杂的，这反映在SDF可能难以可视化的事实中。在不同的方法，可以用来可视化SDF，我们讨论三维等密度表面，横截面，和“漫画书”动画。我们还讨论了同步可视化的SDF和其他3D领域，如电子密度的可能性。这些技术都是为了强调和带出SDF的方面，促进进一步了解当地的分子结构。基于开放GL的软件已被用于X-Windows下实现这些技术，我们认为，高品质的分子图形不需要昂贵的。来自水和乙腈等摩尔二元混合物的分子动力学模拟的数据已用于说明讨论。(C)1998年，Elsevier Science Inc.
Spatial distribution functions of atomic densities, SDFs, have been proposed as a natural starting point for analysis of local molecular structure in liquids and solutions. The local structure in these systems is often complex and this is reflected in the fact that SDFs can be difficult to visualize. Among the different methods that can be used to visualize SDFs we discuss 3D isodensity surfaces, cross-sections, and 'comic book' animations. We also discuss the possibility of a simultaneous visualization of SDFs and other 3D fields, such as the electron density. These techniques are all intended to emphasize and bring out aspects of SDFs that promote a further understanding of the local molecular structure. Open GL-based software has been used under X-Windows to implement these techniques, and we argue that high-quality molecular graphics need not be expensive. Data from a molecular dynamics simulation of an equimolar binary, mixture of water and acetonitrile have been used to illustrate ate the discussion. (C) 1998 by Elsevier Science Inc.