Investigation of a carbon nanofabric permeability

M. A. Bubenchikov ; A. M. Bubenchikov ; A. V. Ukolov ; R. Yu. Ukolov ; A. S. Chelnokova

Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika, no. 57 (2019), pp. 62-75

Résumé

The theoretical and practical experience of membrane transport shows that the selectivity of membrane increases with a decrease in its thickness at constant surface porosity. The nanowire stacked up in one or two layers determines the minimum thickness of the layer obtained on the basis of the selected structural element, i.e. nanowire. At present, only wires of a certain length and structure are synthesized. Synthesis of such materials as nanofabric is not yet completed. Leaving aside the experimental difficulties of producing such materials, we proceed to describe the passage of mobile particles through the nanofabrics. This work presents a study on the interaction of gas phase molecules and atoms with an ideal structure of two-dimensional stack of spherical diamond particles. The Rudyak–Krasnolutskiy potential is taken as a “nanoparticle-molecule” interaction potential. The calculations are carried out using the model of a Hamiltonian system which includes moving molecules and atoms, as well as stationary particles representing the structure of the material. The stationary particles are characterized by a central-symmetric potential of interaction with moving particles which significantly simplifies the calculations. As a result of systematic calculations, it is revealed that in the case of a single-layer fabric structure, relative permeability is proportional to the relative area of free passage of molecules and atoms through the structure, which is determined by the effective radius of the nanowire.

Détail

Keywords: nanowire, spherical particle, Lennard–Jones potential, molecular dynamics, effective radius, relative permeability.