Thermodynamic, Exergy, and DFT-Based QTAIM Analysis of R452A Refrigerant: A Multiscale Molecular–System Approach

In this study, the R452A refrigerant used in refrigerated trucks is investigated through a multiscale approach combining thermodynamic and molecular-level analyses. The performance of the vapor compression refrigeration system is evaluated using energy and exergy analyses to assess system efficiency and identify irreversibilities. At the molecular level, Density Functional Theory (DFT) is employed to investigate the electronic structure and bonding characteristics of refrigerant components. This approach enables a detailed understanding of molecular properties that influence macroscopic thermodynamic behavior in refrigeration systems.