Probing Methane Adsorption in MIL Metal-Organic Frameworks using Molecular Dynamics Simulations

In this study, we investigated the adsorption properties of three metal-organic frameworks (MOFs): MIL-۱۰۱(Cr), MIL-۱۰۰(Fe), and MIL-۱۰۰(Al), for high-pressure methane storage in Adsorbed Natural Gas (ANG) applications. Utilizing the Materials Studio software and Monte Carlo simulations, we conducted molecular dynamics simulations under a constant pressure of ۳۵ atm and a temperature of ۳۰۰ K. The results revealed distinct methane adsorption capacities for each MOF, with values of ۰.۰۰۸ g, ۰.۰۸۹ g, and ۰.۰۳۵ g of methane per gram of adsorbent for MIL-۱۰۱(Cr), MIL-۱۰۰(Fe), and MIL-۱۰۰(Al), respectively. To validate our findings, we compared the calculated adsorption capacity of MIL-۱۰۱(Cr) with experimental data, resulting in a close match with the reported value of ۰.۰۳۶ g of methane per gram of absorbent. The simulations also unveiled insights into the adsorption patterns, demonstrating that methane molecules selectively interacted with different regions of the frameworks based on their orientation. Our study suggests that MOFs hold promise as suitable adsorbents for natural gas storage in ANG technologies. Among the three studied MOFs, MIL-۱۰۰(Al) emerged as the most efficient option, presenting potential for future industrial-scale implementation, subject to economic and production considerations. These results further emphasize the significance of nanomaterials, particularly MOFs, in advancing ANG development and highlight the importance of validation with experimental data to ensure accuracy and reliability.

کلیدواژه ها:

metal-organic framework (MOF) ، Methane adsorption ، Adsorbed Natural Gas Technology (ANG) ، Molecular Dynamics Simulation ، Monte Carlo Simulation