A Molecular Dynamics Study of Small Gas Molecules Diffusion Through Composite Polysulfone/Carbon Nanotube and Polysulfone / Graphene Membranes

By using molecular dynamics, this study evaluates and compares the diffusion coefficients of CH4, CO2, H2, N2 and O2 gas molecules through a polysulfone / carbon nanotube, polysulfone / graphene and polysulfone / carbon nanotube-graphene composite membranes. Mechanical properties of the composites were assessed by performing virtual traction tests and the Young�s moduli exhibits values between 2.59 GPa for polysulfone membrane and 3.87 GPa for polysulfone / carbon nanotube-graphene composite membrane. The latter is found to exhibit superior permeability and mechanical properties, making it a promising device for gas separation.