Study on performance evaluation framework and design/selection guidelines of working fluids for subcritical organic Rankine cycle from molecular structure perspective

Organic Rankine cycle (ORC) is a promising power cycle to convert low-grade thermal energy. The quick and easy evaluation of the potential working fluids lacking thermophysical property data is important for the working fluid selection of ORC. This paper proposes a systematic framework of working fluid evaluation from the molecular structure perspective, which couples the quantitative structure property relationship (QSPR) and universal equations of state. The thermodynamic performance of ORC is first correlated with four key thermophysical properties based on universal equations of state. Then, these thermophysical properties are obtained from the corresponding QSPR models based on the molecular structure of working fluids. The influence factors of ORC performance at a micro level are investigated using the QSPR models. Moreover, the effects of molecular characteristics on thermal efficiency are analyzed. The criteria for working fluid design/selection are recommended aiming at the improvement of thermal efficiency. The proposed framework shows sufficient accuracy with the relative errors of -0.41 - 15.85% and mean absolute error of 8.29% compared with the results based on REFPROP. It is found that the cyclization of carbon chain is an ideal method for the working fluid design based on alkanes and alkenes. This work can provide new insights for the evaluation, selection, and design of working fluids on the molecular structure level.