Closer Look at Adsorption of Sarin and Simulants on Metal–Organic Frameworks

The development of effective protection against exposure to chemical warfare agents (CWAs), such as sarin, relies on studies of its adsorption on the capturing materials and seeking candidates capable of adsorbing large amounts of sarin gas. Many metal–organic frameworks (MOFs) are promising materials for the effective capture and degradation of sarin and simulant substances. Among the simulants capable of mimicking thermodynamic properties of the agent, not all of them have been investigated on the ability to act similarly in the adsorption process, in particular, whether the agent and a simulant have similar mechanisms of binding to the MOF surface. Molecular simulation studies not only provide a safe way to investigate the aforementioned processes but can also help reveal the mechanisms of interactions between the adsorbents and the adsorbing compounds at the molecular level. We performed Monte Carlo simulations of the adsorption of sarin and three simulants, dimethyl methylphosphonate (DMMP), diisopropyl methylphosphonate (DIMP), and diisopropyl fluorophosphate (DIFP), on selected MOFs that have previously shown strong capabilities to adsorb sarin. On the basis of the calculated adsorption isotherms, enthalpy of adsorption, and radial distribution functions, we revealed common mechanisms among the particularly efficient adsorbents as well as the ability of simulants to mimic them. The findings can help in selecting a suitable simulant compound to study CWA adsorption on MOFs and guide further synthesis of efficient MOFs for the capture of organophosphorus compounds.