Realizing high performance gas filters through nano-particle deposition.

Abstract

We have studied the separation of a mixture of hydrogen and methane in equal proportions, using a thin film comprised of 10 layers of nanoparticles deposited layer-wise using our "two-point sticking algorithm" which simulates controlled agglomeration of such nanoparticles. We simulate the process of gas separation using LAMMPS. We have studied the scenario where nanoparticles act like hard spheres, maintaining their shape and size, similar to what has been demonstrated by experiments involving self-assembled nanoparticle thin films. We consider the pressure dependence of the results by working at 3 different initial pressures, 0.1 × P0, 0.5 × P0 and P0, where P0 is the atmospheric pressure. Three different diameters of the nanoparticles, namely 3 nm, 6 nm and 9 nm, are considered, and therefore the overall thickness of the membranes considered ranges from 30 nm to 90 nm. We obtained perm-selectivity values that are significantly higher than the Robeson line for hydrogen-methane gas separation, indicating the novelty and therefore the significant applications of this work. We find that while the permeance of hydrogen remains more or less steady with a ten-fold increase of pressure, the corresponding fall in methane's permeance is very sharp. The fall in methane's permeance with increasing pressure is more pronounced the smaller the nanoparticles of the membrane being used. This results in an even higher selectivity at higher pressure for smaller nanoparticle based membranes.