Effects of Temperature and Methane Adsorption on the Free Energy Profiles of Soft Porous Coordination Polymers

We examined the effects of temperature and methane loading on the free energy profiles of soft porous coordination polymers (SPCPs), improving our understanding of the flexible behavior of SPCPs and how it can be leveraged in gas storage applications. In this study, we investigate a series of SPCPs using thermodynamic integration and molecular simulations to evaluate the effects of framework flexibility on methane adsorption and deliverable capacity at pressures of 5 to 65 bar and at temperatures ranging from 120 to 400 K. We find all SPCPs studied surpass 460 cm3 (STP)/cm3 deliverable methane at the deliverable capacity conditions. Through this investigation, we demonstrate the potential of SPCPs for methane storage through a thermodynamic lens.