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Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2018

Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids Confined in a Small-Pore Metal–Organic Framework

Résumé

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.

Dates et versions

hal-01825894 , version 1 (28-06-2018)

Identifiants

Citer

Ioannis Skarmoutsos, Mohamed Eddaoudi, Guillaume Maurin. Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids Confined in a Small-Pore Metal–Organic Framework. Journal of Physical Chemistry Letters, 2018, 9 (11), pp.3014 - 3020. ⟨10.1021/acs.jpclett.8b00855⟩. ⟨hal-01825894⟩
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