Organic Rankine cycle (ORC) power-generation systems are increasingly being deployed for heat recovery and conversion from geothermal reservoirs and in several industrial settings. Using a case study of an exhaust flue-gas stream, an ORC power output in excess of 20 MW is predicted at thermal efficiencies ranging between 5% and 15%. The considerable influence on cycle performance of the choice of the working fluid is illustrated with alkane and perfluoroalkane systems modelled using the SAFT-VR Mie equation of state (EoS); in general, the more-volatile pure components (n-butane or n-perfluorobutane) are preferred although some mixtures perform better at restricted cycle conditions. The development of computer-aided molecular design (CAMD) platforms for ORC systems requires both cycle and working-fluid models to be incorporated into a single framework, for the purposes of whole-system design and optimization. Using pure alkanes and their mixtures as a case study, we test the suitability of the recent group-contribution SAFT- Mie EoS method for describing the thermodynamic properties of working fluids relevant to the analysis of ORC systems. The theory is shown to predict accurately the relevant properties of these fluids, thereby suggesting that this SAFT-based CAMD approach is a promising approach towards working-fluid design of ORC power systems
