Model Nanoporous Supramolecular Structures Based on Carbon Nanotubes and Hydrocarbons for Methane and Hydrogen Adsorption
A procedure has been proposed for the self-assembly of carbon nanotubes into arrays with the use of coordinating molecules and the development of secondary porosity in the resulting supramolecular structures. Molecular dynamics has been employed to study the formation of such structures and determine the effective radius of pores formed in them. The average micropore sizes in the obtained supramolecular structures have been related to the sizes of coordinating molecules and their orientation with respect to nanotube surface. Adsorption of methane and hydrogen on such model systems has been calculated on the basis of the theory of volume filling of micropores. It has been shown that the porosity resulting from the organization of the nanotubes into arrays with the help of coordinating molecules makes it possible to accumulate methane and hydrogen at the level of the best model adsorbents.
We are grateful to the developers of the Tinker Molecular Modelling software package for the possibility to use it in our work1.
This work was supported by the Russian President’s Scholarship for Young Scientists and Postgraduate Students Dealing with Research and Development in High-Priority Fields of Modernization of the Russian Economy, project no. SP-1312.2016.1.
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