Molecular dynamics simulation of the transport of H2, O2, Ar, CH4 and n-C4H10 in composite poly (4-methyl-2-pentyne) and nanoparticle of cristobalite silica and faujasite silica

Q. Yang, L.E. Achenie
Virginia Tech, US

Keywords: molecular dynamics simulation, composite PMP and silica nanoparticle, diffusivity, solubility, permeability


In industrial processes membranes made of composite polymer material are widely employed to separate gas mixtures. These membranes have better performance than membranes consisting of polymer alone. To understand the mechanism and therefore aid membrane design it is essential to explore the penetrant transport in the complex composites from the molecular level, but few researchers have done such research to our knowledge. Silica has different crystalline form. The transport properties of penetrants in the composite of PMP and nanoparticles of these two types of silica are obviously different. Molecular dynamics method was done successfully in the research to explore the transport of different penetrants in the composites of PMP and nanoparticles of two forms of silica, the cristobalite form and the faujasite form.