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• W2803612412 abstract "Force-field-based molecular dynamics simulations were deployed to systematically explore the dynamics of confined molecules of different shapes and sizes, that is, linear (CO2 and N2) and spherical (CH4) fluids, in a model small pore system, that is, the metal–organic framework SIFSIX-2-Cu-i. These computations unveil an unprecedented molecular symmetry dependence of the translational and rotational dynamics of fluids confined in channel-like nanoporous materials. In particular, this peculiar behavior is reflected by the extremely slow decay of the Legendre reorientational correlation functions of even-parity order for the linear fluids, which is associated with jump-like orientation flips, while the spherical fluid shows a very fast decay taking place on a subpicosecond time scale. Such a fundamental understanding is relevant to diverse disciplines such as in chemistry, physics, biology, and materials science, where diatomic or polyatomic molecules of different shapes/sizes diffuse through nanopores." @default.
• W2803612412 created "2018-06-01" @default.
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• W2803612412 date "2018-05-15" @default.
• W2803612412 modified "2023-10-16" @default.
• W2803612412 title "Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids Confined in a Small-Pore Metal–Organic Framework" @default.
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• W2803612412 doi "https://doi.org/10.1021/acs.jpclett.8b00855" @default.
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