Speaker
Description
Porous liquids (PLs) are an emerging class of carbon capture materials that combine the advantages of solid and liquid state sorbent materials. Type 3 PLs consist of a nanoporous solid sorbent material suspended in an excluded solvent, yielding a liquid with permanent porosity. PL discovery has been largely mediated though iteratively selecting new solid sorbents suspended in ostensibly bulky solvents excluded from the internal porosity of the sorbent material. Recent efforts have sought to systematically identify the impact of solvent properties on PL formation. However, few efforts have evaluated sorbent functional chemistry to discover novel PL compositions. Here we use molecular scale simulations to design ZIF-based PLs for emergent CO2 capture properties. ZIF-8 was selected as a model nanoporous host due to its stability in multiple solvents, tunability, and intrinsic CO2 selectivity. Simulated and experimental density was used to evaluate PL formation through prediction of solvent infiltration and resulting porosity. Of the four organize solvents evaluated, the most porous PL compositions was composed of ZIF-8 and tetraglyme, followed by acetophenone, glyceryl tributyrate, and then glyceryl triacetate. For these PL systems, CO2 and N2 gas sorption isotherms and CO2/N2 selectivity were calculated. Additionally, the impact of amine (-NH2) functionalization of the ZIF-8 surface on solvent infiltration and CO2/N2 adsorption was analyzed. By tuning sorbent functional chemistry and solvent identity, the compositional design space for Type 3 PLs was explored. This in silico approach results in an accelerated materials discovery timeline and development of chemically informed design rules for PLs with emergent carbon capture properties.
| Country | United States |
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