Abstract
We conducted molecular dynamic (MD) calculations to explore the efficiency of H2/CH4 separation through nanoporous palladium membrane. A palladium membrane with engineered-porosity of 0.1% to 2.2% is used in our model of gas component separation from a mixture. We use computations of molecular dynamics to measure many trajectories of the molecules and thereby collect low statistical uncertainty projections of the gas flow rates. Our simulations demonstrate that high porosity palladium membranes are permeable to both gasses. As the porosity decreases, the permeability of larger molecules greatly reduced, which contributes to an exclusion effect of molecular size for a range of porosity that can permit smaller molecules. This implies that the determined porosity can achieve high selectivity in the separation of gas molecules while the desired gas molecules exhibiting high permeability. We also found that external driving force has...