Prediction of adsorption equilibria of water–methanol mixtures in zeolite NaA by molecular simulation

A non-equilibrium thermodynamics approach to model mass and heat transport for water pervaporation through a zeolite membrane

“…At the liquid/zeolite interface, the enthalpy change l,z H w is the adsorption enthalpy of water on NaA, −18 kJ mol −1 . At the zeolite/support interface, the desorption step is accompanied by a phase change, this results in an enthalpy change, z,sup H w of 65 kJ mol −1 [39]. Table 1 gives the values of the adsorption parameters used in the calculations.…”

“…molw kgz −1 [40] l,z Hw −18 × 10 3 J mol −1 [39] z,sup Hw 65 × 10 3 J mol −1 [39] adsorption and diffusion parameters we used results from molecular simulation and experimental data. Water adsorption on NaA was described by a single-site Langmuir adsorption behavior [34].…”

“…To model the loading dependency of the diffusivity, the Reed-Ehrlich formulation was used [43]. This method relates the diffusivity to the loading via [44] ( 39) wherein and ε are defined as…”

Molecular simulation of water removal from simple gases with zeolite NaA

“…Another way to collect information is a theoretical approach such as molecular simulation [8]. Recently, we have studied the adsorption characteristics of zeolite NaA by Monte Carlo (MC) simulations [9][10][11]. We used several force fields for this zeolite-some developed by ourselves [10,11], with others taken from the literature [12][13][14].…”

Water adsorption in hydrophilic zeolites: experiment and simulation

“…Kristof et al 24 simulated the adsorption of water, methanol, and their mixtures in LTA4A, showing the importance of water hydrogen bonding for adsorption. They found that adsorption takes place in two steps: a first layer close to the zeolite wall, and then a second layer on top of the first.…”