Computer-Aided Refrigerant Design: New Developments

Abstract Refrigerants are chemical compounds with specific thermodynamic properties that affect the performance of refrigeration processes. Consequently, the properties of refrigerants play a key role in the design and/or selection of refrigerants, as well as in the improvement of refrigeration systems with respect to their operational efficiencies as well as environmental impacts. In this paper, a version of the computer-aided molecular design technique, especially adjusted for application to refrigeration selection and/or design and verification is presented. The novel features of this technique are especially developed property models suitable for the small molecules that are commonly employed as refrigerants, a database of generated small molecules and a suite of computational tools that are needed at various steps of refrigerant design and verification. Based on the new property models, databases, and process models, methods for refrigerant design (single molecules or mixtures), selection and verification have been developed. Application examples highlighting the importance of the new methods and tools are also presented.