A combinatorial dynamic Monte Carlo approach to finding a suitable zeolite membrane structure for CO2/N2 separation

Synthesis and characterization of nanocomposite SAPO‐34/ceramic membrane for post‐combustion CO2 capture

“…In spite of the larger average pore dimension of the MFI compared with the kinetic diameters of CO2 and N2, the authors attributed the selectivity of the ZSM‐5 membranes to the high adsorption affinity of CO 2 on the membrane. Furthermore, the results of the study were supported by reports that explored the Monte Carlo model as a simulation method to predict the CO 2 /N 2 separation . It was found that zeolite membranes with smaller pore diameters possess larger adsorption sites as well as a high connectivity of the pores, thereby resulting in higher CO 2 /N 2 selectivity .…”

“…Furthermore, the results of the study were supported by reports that explored the Monte Carlo model as a simulation method to predict the CO 2 /N 2 separation. [21,29] It was found that zeolite membranes with smaller pore diameters possess larger adsorption sites as well as a high connectivity of the pores, thereby resulting in higher CO 2 /N 2 selectivity. [21,29] However, these findings contradicted the results of the study by Zhou and his co-workers [25] where a CO 2 /N 2 selectivity of 6 has been reported for NaA membranes.…”

Sorbents for CO2 capture from flue gas—aspects from materials and theoretical chemistry

“…They also successfully extended the model to non-isothermal diffusivity data from CO 2 and N 2 in the DDR all-silica structure. Ohta et al 136 performed dynamic Monte Carlo (DMC) simulations to estimate the perm-selectivity of binary mixtures (CO 2 /N 2 ) in zeolite-like porous membranes using several hypothesized porous structures. The rates of hopping between different adsorption sites, estimated using an empirical atomistic FF, were used to parameterize the DMC simulations.…”

Segregation effects in adsorption of CO2-containing mixtures and their consequences for separation selectivities in cage-type zeolites

“…The permeation selectivity is dictated by both adsorption and diffusion characteristics of the components. For CO 2 /N 2 separation, Ohta et al [7] used a dynamic Monte Carlo combinatorial approach to conclude that the highest separation factors were obtained with zeolite structures that consist of cages separated by window openings smaller than about 4.2Å. DDR, CHA, ERI and LTA cage-type zeolites fall into this category; see the window dimensions pictured in Fig.…”