Trends in property estimation for process and product design

Physical properties and phase equilibria play essential roles in process design, simulation and optimization. They provide values of thermodynamic and transport properties, give target values for specification of process conditions, and delimit the solution space and suggest strategies for solving process design problems. Recent advances in theory, experiment, and microsimulation have significantly expanded options for property determination, enhancing their use at all stages of process design including chemical kinetics and mechanisms. A brief review is given of how properties are used and then some opportunities and limitations of molecular simulation and computational chemistry are considered. Future computer-aided process and product engineering will be able to utilize a greater richness of property model options, though measurement and judgment will always be required for reliable results.