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

在化学工程中，纯化合物的热物理性质起着重要作用。几乎每一个设备的开发、设计或优化都需要它们。尽管在过去的几十年里，用所谓的状态方程来描述和预测它们取得了实质性的进展，但仍然有许多物质无法用这种理论来描述。如果不仅考虑纯化合物，而且考虑混合物，这一点尤其正确。具有极性特征并倾向于形成局部结构的物质被证明特别具有挑战性。这类物质中最有名的可能是水。水本身是一个简单的分子。然而，迄今为止还没有基于物理的状态方程可以定量地描述它的性质。水的分子结构虽然简单，但其电荷分布却很复杂，其中含有非中心偶极子。然而，在文献中，方法描述的是中心偶极子，而不是非中心偶极子。在本项目中，将为简单的模型流体开发这样一种方法。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，由德克萨斯州休斯顿莱斯大学的Walter G. Chapman合作完成。

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.