Aqueous Electrolyte Thermodynamics by Molecular Simulation
Water is the most important fluid in nature, and aqueous electrolyte solutions are ubiquitous components of environmental, geochemical, industrial and biological systems. The ability to understand and predict the properties of aqueous electrolyte solutions over a wide range of thermodynamic conditions is thus of considerable interest and importance. Our goals are to develop molecular simulation algorithms to more accurately predict the properties of these systems.
Molecular Simulation Methodology for the Design of Environmentally Benign Refrigerant Working Fluids
The simulation of fluid processes occurring under specified enthalpy or entropy changes is important in the refrigeration, gas processing and other industries. Our research develops molecular simulation algorithms to screen new working fluid candidates for applications to such systems. The algorithms predict the behaviour of all stages of vapor-compression and other cycles, enabling the calculation of their Coefficient of Performance (COP). A goal is to design more environmentally benign working fluids used in refrigeration and air conditioning systems.