(527b) Material Discovery By Model Guided Targeted Synthesis for Natural Gas Storage Application

The increased availability of natural gas (NG) has revolutionized the energy industry. However, penetration of NG in transportation is limited due to lower energy density compared to liquid fuels. We are focused on improving state of the art sorbents by model guided targeted synthesis to achieve higher dynamic capacity for a given adsorption-desorption cycle.

We will present an automated modeling workflow to construct and simulate methane adsorption performance for hypothetical MOFs using state of the art force fields. By limiting the design space to specific combinations of linkers and topologies, we have come up with a combination of synthetically amenable new MOFs which can offer higher methane storage performance. Our targeted synthesis of MOF lead to discovery of new materials with better understanding of the unique structure-property relationships.