Molecular modelling of energy storage performance on metal organic frameworks/ethane nanoparticles nanofluids mixtures and derivatives

• Published in: Materials today communications 2024-03, Vol.38, p.107756, Article 107756
• Main Authors: Tiomo, Lucresse Kora Nguena, Madu, Chinyere Ada, Ezema, Fabian I., Ngoune, Jean, Oguzie, Emeka Emmanuel
• Format: Article
• Language: English
• Subjects: Molecular simulation; R-152a; R-161; R-170; Thermal energy storage; ZIF-8
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2023.107756

Through the utilization of optimum working fluids, thermodynamic cycles may perform more effectively. In this study, we used molecular modeling approaches to conduct computational studies on nanofluids of ethane and its derivatives with metal organic frameworks (ZIF-8). DMol3 was used to investigate the structure and electrical behavior of nanomaterials prior to as well as following fluid adsorption. The adsorption behavior of the refrigerant gases ethane (R-170), fluroethane (R-161), and difluroethane (R-152a) on ZIF-8 was investigated using grand canonical Monte Carlo simulations at various temperatures. Additionally, R-170/ZIF-8, R-161/ZIF-8, and R-152a/ZIF-8 nanofluids' stability and thermal energy storage traits were assessed. The outcomes demonstrate a decrease in the order of R-170 > R-152a > R-161 in the adsorption of the fluids on ZIF-8. Additionally, adding ZIF-8 nanomaterial to R-170, R-161 and R-152a fluids improved their ability to store energy, but improvements at higher ZIF-8 concentrations revealed sensitive dependence on the pressure and temperature conditions, particularly the fluid under consideration's critical temperature. To validate the computational findings, they were contrasted with previously collected experimental data. [Display omitted]