Adsorption and Diffusion of Hexane isomers in A Series of Microporous Metal-Organic Frameworks (MOF): A Molecular Simulation Study

VA Solanki and B Borah, 3RD INTERNATIONAL CONFERENCE ON CONDENSED MATTER & APPLIED PHYSICS (ICC-2019), 2220, 130014 (2020).

DOI: 10.1063/5.0001120

Molecular simulations were performed to estimate diffusion and adsorption properties of four binary mixtures of hexane isomers in four potential MOFs - UFATEA01, AFITEP, VICDOC, and XUNGUJ at a typical isomerization reactor temperature 433K. The linear isomer adsorbs the most among all the monobranched and dibranched isomers due to its smaller kinetic dimeter and large interactions with the MOF surface. Among all the four MOFs, UFATEA01 shows significant adsorption of all the isomers in all the four binary mixtures. Further, the estimated self-diffusion coefficients of the linear, monobranched, and dibranched isomers are reasonably high in UFATEA01. However, the linear one diffuses much faster with diffusivity values 2-3 orders of magnitude larger compared to the dibranched and the monobranched ones. Thus, the diffusion selectivities of the linear isomer over the dibranched and the monobranched ones are large leading to high membrane selectivity as the adsorption selectivity of linear over the dibranched and monobranched isomers are also very high. Among the four MOFs, UFATEA01 can be potential membrane as well as adsorbent for separation of the linear isomer from the branched ones.

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