Abstract
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.
Keywords: polysulfone; carbon nanotubes; graphene; molecular dynamics