Abstract. The integration of the modified LJ-potential allowed revealing the universal effect of the open carbon tube on the molecular objects moving within or proximate to the tube. There has been established that there are modes of the molecule motion without the energy exchange with the atoms of the carbon framing, under which the moving molecules are subjected to the considerable activation in the tube. The potential holes being the sorption zones in fact are localized.
This paper presents the results of numerical simulations of the interaction of a unit cell of a membrane composed of four open nanotubes and water vapor molecules. A mathematical model was proposed based on the Lenard-Jones potential, and a numerical solution of the equations of motion of a water vapor molecule around a carbon nanotube was constructed. This solution was implemented using the author’s program code in the FORTRAN language. The simulation results show that during the rotation of the unit cell of the membrane, it is possible to change the modes of passage of the membrane in relation to water vapor. These results can be used both in further scientific research and in the creation of various filter materials.
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