We have measured experimental adsorption isotherms of water in zeolite LTA4A, and studied the regeneration process by performing subsequent adsorption cycles after degassing at different temperatures. We observed incomplete desorption at low temperatures, and cation rearrangement at successive adsorption cycles. We also developed a new molecular simulation force field able to reproduce experimental adsorption isotherms in the range of temperatures between 273 K and 374 K. Small deviations observed at high pressures are attributed to the change in the water dipole moment at high loadings. The force field correctly describes the preferential adsorption sites of water at different pressures. We tested the influence of the zeolite structure, framework flexibility, and cation mobility when considering adsorption and diffusion of water. Finally, we performed checks on force field transferability between different hydrophilic zeolite types, concluding that classical, non-polarizable water force fields are not transferable.

/pdf/water-adsorption-in-hydrophilic-zeolites-experiment-and-yvovnl93tb.pdf

Water adsorption in hydrophilic zeolites: experiment and simulation.

Preparing CNTs/Ca-Selective zeolite composite electrode to remove calcium ions by capacitive deionization

Cu2+-acetate exchanged X zeolites: Preparation, characterization and N2O decomposition activity

High pressure deformation mechanism of Li-ABW : Synchrotron XRPD study and ab initio molecular dynamics simulations

A two-electrode configuration was adopted in an in situ impedance measurement system to determine the ionic conductivity at high pressures in a diamond anvil cell. In the experimental measurements, Mo thin-films were specifically coated on tops of the diamond anvils to serve as a pair of capacitance-like electrodes for impedance spectrum measurements. In the spectrum analysis, a Warburg impedance element was introduced into the equivalent circuit to reveal the ionic transport property among other physical properties of a material at high pressures. Using this method, we were able to determine the ionic transport character including the ionic conductivity and the diffusion coefficient of a sodium azide solid to 40 GPa.

The determination of ionic transport properties at high pressures in a diamond anvil cell

Hydrated and dehydrated zeolites MA (where M=Li, Na and K) with LTA structure have been studied by impedance spectroscopy with scanning frequency from 1 Hz to 1 MHz at high pressure up to 4.5 GPa and high temperature up to 250 °C. Anomalous increase in electrical AC conductivity at about 1.5–2 GPa observed in hydrated zeolites is associated with changes in crystalline structure leading to the formation of high-diffusion state of cation and water stuffing of the channels. In dehydrated zeolites, electrical conductivity is controlled by diffusion of cations (Li + , Na + and K + ), which is determined by cation sites and aluminosilicate ring windows. LiA and NaA zeolites show normal decrease of conductivity with pressure, whereas KA zeolite exhibits the anomalous dependence with considerable increase and then fast decrease of conductivity. The behaviour of KA zeolite is associated with nearly central location of cation site in 8-membered ring, different from that in LiA and NaA zeolites.

Pressure dependence of ionic conductivity of hydrated and dehydrated zeolites A

Hydrated NaA (hyd-NaA) and dehydrated NaA (deh-NaA) zeolites were studied at high P–T conditions (up to 4.5 GPa and 400 °C) by ex situ X-ray powder diffraction and in situ impedance spectroscopy. A...

Amorphization and post-amorphous phases of NaA Zeolite at high P–T conditions

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Pressure dependence of ionic conductivity of hydrated and dehydrated zeolites A

Amorphization and post-amorphous phases of NaA Zeolite at high P–T conditions