Adsorption of methane on model adsorbents formed from single-wall carbon nanotubesстатья
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Дата последнего поиска статьи во внешних источниках: 4 января 2018 г.
Аннотация:The theory of bulk filling of micropores is used for simulation of supramolecular structures based on single layer carbon nanotubes arranged into triangular packing and to determine the methane adsorption
capacity at the pressures of up to 20 MPa. Structure energy parameters of porous structures of modeled
adsorbents are calculated, and structures are selected that may be in demand in engineering. The structure of adsorbed methane in the model adsorbent is determined using the numerical molecular dynamics technique. It is shown that adsorption in the range of low coverages occurs via the mechanism of partial localization of molecules near nanotube walls. At an increase in adsorption, the mechanism changes to bulk filling and molecules are associated in the central region of pores formed by triangular packed nanotubes.