Massively parallel mesoscopic simulations of gas permeability of thin films composed of carbon nanotubes

Abstract

A mesoscopic computational model for simulation of gas flow through carbon nanotube (CNT) films is developed. The model is implemented in a parallel computational code enabling massively parallel dynamic simulations of CNT materials at length scales relevant to experimental studies. Self-diffusivity of Ar within CNT films with 9% volume fraction of the nanotubes and the effective diffusivity of Ar through the films are calculated for two different structures of the films: a continuous network of CNT bundles and a layered arrangement of dispersed individual CNTs. The results of the simulations suggest a moderate structural sensitivity of the gas diffusivity, with about 3-4.5 times lower values of self-diffusivity predicted for films with dispersed CNTs, and a smaller difference in the values of the effective diffusivity that are found to be on the order of 10-6 m2s-1 for both film structures. © 2011 Springer-Verlag Berlin Heidelberg.