Thermophysical properties are essential to all aspects of the chemical industry. While accurate experimental measurements are required for design purposes, measurements alone can't possibly satisfy current needs. The ultimate objective of this research is development of universal and consistent methods for prediction of these properties from a small data base of fundamental parameters. The attack on this problem couples experiments, semi-empirical theories, and molecular dynamics simulations.
Experimental work includes measurements on transport properties and on thermodynamic properties. Measurements are often sponsored by industry for fluids of particular interest, such as recent work on ozone-safe freons.
Theoretical work includes correlations and corresponding states. A relatively new and exciting method is the use of molecular dynamics simulations to study the relationship between intermolecular interactions and measured thermophysical properties. In this method, Newton's equations of motion are solved for a collection of molecules and thermophysical properties are then calculated from the simulated molecular motion. Virtually any thermophysical property can be obtained from the simulations. The significance of this approach lies in the fundamental nature of the molecular interactions. Once accurate interaction models are developed for the fluid in question, the simulations can be used to predict any other thermophysical property at any condition.
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