GCMC Simulation of ZIF-68 Adsorption for C4F7N/CO2 and Its Decomposition Products

In the realm of gas insulation, the C4F7N/CO2 gas mixture emerges as a promising and environmentally sustainable choice. Ensuring the stability of gas-insulated equipment and the safety of operational and maintenance personnel relies on the judicious selection of materials capable of effectively managing the deleterious decomposition byproducts produced by the C4F7N mixture. Among the potential candidates for adsorption, ZIF-68, a type of metal–organic framework, emerges as a viable contender. Therefore, the investigation of intricate interaction mechanisms between ZIF-68 and the C4F7N mixture, including its decomposition products, assumes importance in facilitating the informed selection of suitable adsorbents for C4F7N/CO2 gas insulated equipment. In the context of this research endeavor, we employed Grand Canonical Monte Carlo (GCMC) simulations to delve into the adsorption dynamics of the C4F7N/CO2 gas mixture and its nine decomposition products within the confines of ZIF-68. These simulations yielded invaluable insights into the adsorption density distribution, adsorption isotherm, and isosteric heats, collectively enhancing our comprehension of the adsorption process. The outcomes of this comprehensive study underscore ZIF-68's good adsorption performance when confronted with decomposition products. Consequently, ZIF-68 emerges as a potential candidate for adoption as an adsorbent in the realm of C4F7N/CO2 gas-insulated equipment.