School of Biological and Chemical Sciences

Xiangwen Wang

PhD student



Project title: Bridging Molecular and Macroscopic Models of Solution Thermodynamics

Summary: Advances in thermodynamic modeling are only likely to be made when models more directly represent the micro-physical processes affecting solute and solvent ions and molecules - such as hydration, association, and complex formation (for which there is a large experimental literature). The aim of this project is to develop a new isotherm-based model capable of representing the macroscopic thermodynamic properties of aqueous solutions and mixtures (activities and thermal properties) firmly based upon the known micro-scale behavior of solute and solvent ions and molecules. The ultimate beneficiaries of this research are in industry (for chemical process design and development), and in environmental chemistry to model chemical equilibria in natural waters, and understand the biogeochemical processes in the oceans, groundwaters, and atmosphere.