| 초록 |
Separation of hexane and heptane isomers is carried out industrially at a massive scale to produce high-quality gasoline. The quest for better separation performance calls for advanced sorbent materials with improved shape selectivity that can distinguish the subtle differences between isomers containing one versus two methyl branches. Here, we computationally screened a large number of experimentally reported metal-organic frameworks (MOFs) and zeolites for their utility in hexane isomer separation. We also examined the role of pore shape in hexane isomer separations, especially of triangular-shaped pores. We show through the potential energy surface and three-dimensional siting analyses that linear alkanes do not populate the corners of triangular channels and that structures with non-triangular pores can efficiently separate hexane isomers. Detailed thermodynamic analysis illustrates how differences in the free energy of adsorption contribute to shape-selective separation in nanoporous materials. |
