Characterization of the flow of the CO/CO2 gases through carbon nanotube junctions using molecular dynamic simulations

Abstract

A detailed study of the gas flow in carbon nanotubes (CNT) and carbon nanotube junctions (CNTJ) can open the way towards the study of the reaction mixture flow in prospective nano-reactors. In this work, flow of the pure and mixed CO/CO2 gases through some selected CNTs and three types of CNT1-J-CNT2 CNTJs, (12,12)-J-(3,8), (12,8)-J-(8,12) and (8,8)-J-(13,0), are studied using molecular dynamic simulations. Results of this study show that regardless of the diameter and helicity type of the CNT1 and CNT2, when the flow starts with the molecules in the CNT1, the number density of molecules in the CNT2 is higher than that in the CNT1. Projected radial distribution of the molecules are calculated and analyzed in terms of the molecule-molecule and molecule-wall interactions. The well-structured projected radial distribution results show that the CNT radius and helicity as well as the type of molecules determine the lateral distribution of the gas molecules along the flow. © 2009 Elsevier B.V. All rights reserved.