Simulation of adsorption, diffusion, and permeability of water and ethanol in NaA zeolite membranes

Mass transfer simulation on pervaporation dehydration of ethanol through hollow fiber NaA zeolite membranes

“…We adopted the Fick's law to investigate both pure water and ethanol fluxes through NaA zeolite membrane according to molecular simulation. 12 Since the transfer resistance of the support layer was neglected in the developed model, the predicted fluxes were much higher than the experimental results. To evaluate the effect of the support on transport resistance, de Bruijn et al 13 developed a simple duallayer (membrane/substrate) pressure drop model based on a variety of experimental data from published reports.…”

“…12,27 All the molecular simulations were conducted using the Accelrys Materials Studio (MS) software on a work station. The models were built with Visualizer module.…”

“…The partial atomic charges associated with each atomic species were set as 20.74 for O, 10.80 for Si, 11.42 for Al, and 10.74 for the extra framework Na 1 cation, which has been described in our previous work. 12 We adopted the COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field to simulate the adsorption and diffusion of water/ethanol mixture in NaA zeolite.…”

“…11,[19][20][21] The D i ð0Þ is considered to be equal to the self-diffusivity D s in an infinitely dilute absorbate system. 22 In this study, the self-diffusivities of the components can be calculated by equilibrium molecular dynamics (EMD) simulation based on the Einstein equation 12 :…”

Pervaporation of Ethanol/Water Mixtures Through a High-Silica MFI Membrane: Comparison of Different Semi-Empirical Mass Transfer Models

“…Besides semi-empirical models [1,33], models also based on, for example, Maxwell-Stefan formulations [34][35][36][37] have been used in describing pervaporation separation using microporous membranes. In addition, molecular dynamics simulations have been applied [35,[38][39][40]. Most of the modeling work in pervaporation through zeolite membranes is related to dehydration whereas modeling of separations of organic compounds from aqueous solutions is less common.…”