Thermal decomposition and interaction mechanism of HFC-227ea/n-hexane as a zeotropic working fluid for organic Rankine cycle

Abstract

Organic Rankine Cycle (ORC) is an effectively technology for the utilization of industrial waste heat and renewable energy. Zeotropic working fluids are more attractive than pure working fluids due to their lower exergy losses, higher cycle efficiencies and higher work outputs. The thermal stability is the major limitation factor for the selection of working fluid in the high temperature ORCs. This paper investigates the thermal decomposition and interaction mechanism of HFC-227ea/n-hexane as a zeotropic working fluid by using ReaxFF reactive molecular dynamic simulations and density functional theory calculations. The thermal decomposition process, the effects of temperature and HFC-227ea to n-hexane ratio on the thermal decomposition of HFC-227ea/n-hexane zeotropic working fluid, and the interaction between HFC-227ea to n-hexane for the thermal stability of zeotropic working fluid were investigated. The results showed that the hydrogen bond formed between HFC-227ea and n-hexane in HFC-227ea/n-hexane zeotropic working fluid improved the thermal stability of n-hexane and weakened the thermal stability of HFC-227ea. Therefore, the thermal stability of the HFC-227ea/n-hexane zeotropic working fluid is better than that of pure n-hexane and weaker than that of pure HFC-227ea.