Statistical mechanics of fluids and mixtures and engineering applications

我们将开发新的计算工具，用于预测纯流体和混合物的热化学性质，基于物质的分子水平模型。这项研究涉及基于分子水平行为的一般描述开发新的计算机模拟算法，这可能被用作指导精确工程预测和设计涉及复杂化学系统的过程的工具。这些方法可以直接使用，也可以生成伪实验数据，这些数据可以适用于宏观热力学模型，用于化学过程模拟器，如AspenPlus、HySys、OLI等。一个子项目将发展准确的方法，以便作出与一般类型的节约能源过程有关的预测；它的应用范围从环保制冷剂的设计到燃烧装置和爆炸装置的设计。另一个子项目涉及计算机模拟方法，用于预测电解质在水和其他介质中的溶解度和热力学性质，并将该方法扩展到分子受限环境。

We will develop new computational tools for the prediction of the thermochemical properties of pure fluids and mixtures, based on molecular-level models of matter. The research involves developing novel computer simulation algorithms based on a general description of molecular-level behaviour, which may be used as tools for guiding accurate engineering predictions and the design of processes involving complex chemical systems. The methods may be used either directly or to generate pseudo-experimental data that may be fitted to macroscopic thermodynamic models for use in chemical process simulators such as AspenPlus, HySys, OLI, and others. One sub-project will develop accurate approaches for making predictions related to a general type of energy-conserving process; this has applications ranging from the design of environmentally benign refrigerants to the design of combustion units and explosive devices. The other sub-project deals with computer simulation approaches for predicting the solubility and thermodynamic properties of electrolytes in aqueous and other media and for extending the approaches to molecularly confined environments.