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Transport Properties of Light Gases in Nanochannels of L–Leu‐L‐Ser Dipeptide Crystals: A Comparative Study by Molecular Dynamics Simulations
Author(s) -
Biernacki Krzysztof,
Sousa Sergio F.,
Gales Luis,
Ramos Maria J.,
Magalhães Alexandre L.
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201800559
Subject(s) - dipeptide , microporous material , molecular dynamics , molecule , chemical physics , materials science , porous medium , chemical engineering , chemistry , saturation (graph theory) , porosity , nanotechnology , computational chemistry , organic chemistry , amino acid , biochemistry , mathematics , combinatorics , engineering
Dipeptide crystals are stable microporous organic materials which have shown potential to be applied on storage and selective separation techniques with lower environmental impact than other traditional inorganic materials. We present a Molecular Dynamics study on the flow of gas molecules, namely Ar, N 2 , O 2 , CH 4 , CO and CO 2 through porous L–Leucyl‐L‐Serine (LS) crystals, at 298 K and elevated pressures, when nanochannels are under saturation conditions.