effects of water content on so2/n2 binary adsorption capacities of 13x and 5a molecular sieve, experiment, simulation, and modeling

In this work, so2 adsorption on 13x and 5a was explored at different concentrations, and the results were compared to molecular simulation and models. the adsorbent saturation tests were performed at four different concentrations of 250, 500, 750, and 1000 ppm, and it was observed that saturation would take more time for higher so2 concentrations. grand canonical monte carlo method was used for simulation. in addition, extra framework cations of na were used 13x structure and na and ca cations were used in 5a structure. the results of the simulation were compared to experiments. the effect of water molecule content on adsorption was determined by inserting a different number of water molecules. also, the outcome of experiments and simulations were in good agreement. the results showed that 13x is a better adsorbent for so2 than 5a. 13x zeolite with 96 water molecules and 5a with 99 were provided the best prediction of experimental results. yoon-nelson and bdst models were also used to find the rate of adsorption capacity reduction related to breakthrough curve and loading amount. the results of the two model suggested that 13x has a higher loading capacity while 5a provided longer saturation time.