Research on screening strategy of Organic Rankine Cycle working fluids based on quantum chemistry

Abstract

The screening of working fluids is one of the key components in the study of power generation systems utilizing low-temperature waste heat. However, the variety of working fluids and their complex composition increase the difficulty of screening working fluids. In this study, a screening strategy for working fluids was developed from the perspective of the thermodynamic physical properties of working fluids. A comparative ideal gas heat capacity via the reduced ideal gas heat capacity factor (RCF) was proposed to characterize the dry and wet properties of working fluids, where RCF > 1 indicated a dry working fluid and RCF < 1 indicated a wet working fluid. A three-step screening strategy was developed for working fluid screening for organic Rankine cycles (ORCs). The strategy comprised basic physical property analysis of working fluids, research on dry and wet properties, and quantum chemical analysis. By comparing the RCF calculation result of 23 selected working fluid with values from the literature, the relative deviations of the data were less than 6.64% overall, indicating that the calculation result of the RCFs is reliable. The selection strategy explains the mechanism of working fluid selection in ORC systems from both micro- and macro-perspectives, laying a foundation for the study of structure-activity relationships in working fluids for ORCs.