Development of dual ensemble Monte Carlo program and its application to the CO2/N2 separation

A novel Monte Carlo simulation named as Dual Ensemble Monte Carlo (DEMC) method is developed for the investigation of the membrane separation process. In this method the spatial combination of Grand Canonical MC and Canonical MC techniques is employed. The DEMC method can be used to calculate the separation factor at a specific chemical potential gradient. At first, a check on the accuracy of the DEMC method is made by generating gas density gradient between two reservoir regions. Thereafter, we applied this method to CO2/N-2 gas separation by inorganic membranes and calculated the separation factor dependence on the size of micropore in membranes.