Carbon Capture
Electrolytes
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 accurately predict the properties of these systems.
Refrigerant Working Fluid Design
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.
Anaesthetic Gases
Modern inhalation anaesthetics are becoming preferred over intravenous anaesthetics due to more rapid onset and offset times and fewer side effects, making them especially suitable for administration on children and elderly patients. The three most common members of this family are sevoflurane, desflurane and isoflurane, used as general anaesthetics and are administered in hospitals using ventilators. which vaporizes and dilutes them. However, data concerning their properties is scarce. Our goal is to predict the vapour pressures of these agent as functions of temperature.