Introduction

Adopting simulation techniques and a code base from Cichowski and Schmidt's DCVGCMD Diffusion Module, we present an interactive molecular simulation of the diffusion process through a carbon nanotube (CNT). Our simulation uses a Dual Control Volume Grand Canonical Molecular Dynamics (DCVGCMD) simulation and allows the user to see molecules diffuse as a way to equalize the chemical potential of the system. The two species are forced to diffuse through the CNT and their flux is measured within the length of the tube.

This module provides a few different avenues upon which to view diffusion through a CNT and a control of some of the variables involved. Besides a real-time graphical display of the simulation, the total number of atoms in the system, and the total simulation time, a plot of Density vs. Normalized Tube Distance and a table calculating the average flux through the tube are shown. The user is able to control certain variables such as chemical potential and temperature, and besides the normal Start/Stop/Reset buttons there is an cross-sectional Cut button that shows a view of inside the CNT.