Local Rearrangement in Adsorption Layers of Nanoconfined Ethane

F Simeski and JY Wu and S Hu and TT Tsotsis and K Jessen and M Ihme, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 17290-17297 (2023).

DOI: 10.1021/acs.jpcc.3c04869

Fluids under nanoconfinement control many environmentaland engineeringprocesses. In particular, nanoconfined ethane commonly occurs in hydrocarbonproduction and gas separation applications. While previous researchhas measured the pore critical properties and self-diffusivity ofnanoconfined ethane, the relationship between molecular organizationand phase behavior in nanoporous media persists as a knowledge gap.Through experimental adsorption measurements and molecular dynamicssimulations, we report the impact of pore wall proximity, pore size,and temperature on the structure of nanoconfined ethane. We offerevidence for an energetically favorable rearrangement of ethane moleculesin the adsorption layer that may contribute to more accurate gas-in-placeestimates and more efficient design of gas separation membranes.

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