Grant: Discovery Grants Program - Individual

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.