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Density functional theory for molecules with non-central dipole on the basis of an anisotropic perturbation theory

基于各向异性微扰理论的非中心偶极子分子的密度泛函理论

基本信息

批准号：
322191849
负责人：
Professor Dr.-Ing. Kai Langenbach
金额：
--
依托单位：
Department of Bioengineering
依托单位国家：
德国
项目类别：
Research Fellowships
财政年份：
2016
资助国家：
德国
起止时间：
2015-12-31 至 2016-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/322191849?language=en
关键词：
Density functional theory molecules non

项目摘要

In chemical engineering the thermo-physical properties of pure compounds play a major role. They are needed for practically every development, design or optimization of apparatuses. Despite substantial progress in their description and prediction with so-called equations of state in the past decades, there are still many substances, which cannot be described with this kind of theory. This is especially true, if not only pure compounds, but also mixtures are considered. Substances that have a polar character and tend to form local structures have turned out to be especially challenging to model. Probably the best known substance from this class is water. In itself, water is a simply built molecule. Nevertheless, there exists to date no physically based equation of state that can quantitatively describe its properties. Water has, in spite of its simple molecular structure, a complex charge distribution, which contains non-central dipoles. In the literature approaches are described for central dipoles, however, not for non-central ones. In this project such an approach is to be developed for simple model fluids. This is a step towards the direction of a quantitative theoretical description of water and other polar substances with equations of state. The project is to be realized within a year, in cooperation with Walter G. Chapman at Rice University in Houston, TX.

在化学工程中，纯化合物的热物理性质起着重要作用。它们实际上是设备的每次开发、设计或优化所需要的。尽管在过去的几十年里，用所谓的状态方程对它们进行描述和预测取得了很大的进展，但仍然有许多物质不能用这种理论进行描述。如果不仅考虑纯化合物，而且考虑混合物，则尤其如此。具有极性特征并倾向于形成局部结构的物质已经证明对建模特别具有挑战性。这类物质中最著名的可能是水。水本身就是一个简单的分子。然而，迄今为止还没有基于物理的状态方程可以定量描述其性质。尽管水具有简单的分子结构，但它具有复杂的电荷分布，其中包含非中心偶极子。在文献中的方法被描述为中心偶极子，但是，不为非中心的。在这个项目中，这种方法是简单的模型流体开发。这是朝着用状态方程对水和其他极性物质进行定量理论描述的方向迈出的一步。该项目将在一年内实现，与沃尔特G。查普曼在德克萨斯州休斯顿的赖斯大学。