On the Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids confined in a Small-Pore Metal-Organic Framework
KAUST DepartmentAdvanced Membranes and Porous Materials Research Center
Chemical Science Program
Functional Materials Design, Discovery and Development (FMD3)
Physical Science and Engineering (PSE) Division
KAUST Grant NumberCPF 2910
Online Publication Date2018-05-15
Print Publication Date2018-06-07
Permanent link to this recordhttp://hdl.handle.net/10754/627939
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AbstractForce field based-Molecular dynamics simulations were deployed to systematically explore the dynamics of confined molecules of different shapes and sizes, i.e. linear (CO2 and N2) and spherical (CH4) fluids, in a model small pore system, i.e. 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 behaviour is reflected by the extremely slow decay of the Legendre reorientational correlation functions of even-parity order for the linear fluids which is associated to jump-like orientation flips, while the spherical fluid shows a very fast decay taking place in a sub-picosecond 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.
CitationSkarmoutsos I, Eddaoudi M, Maurin G (2018) On the Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids confined in a Small-Pore Metal-Organic Framework. The Journal of Physical Chemistry Letters. Available: http://dx.doi.org/10.1021/acs.jpclett.8b00855.
SponsorsThe research leading to these results has received funding from the King Abdullah University of Science and Technology (KAUST) under Center Partnership Fund Program (CPF 2910). G.M. thanks Institut Universitaire de France for its support. The authors also thank Professor Walter Kob (Université de Montpellier) for many helpful discussions and suggestions.
PublisherAmerican Chemical Society (ACS)
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