In the present paper, we report a molecular dynamics (MD) simulation study for the structure and dynamics of H+ ions in non-rigid dehydrated H12-A zeolite framework at 298.15 K, using the same method we used in our previous studies of rigid and non-rigid zeolite-A frameworks. It is found that two different structures appear, depending on the choice of the Lennard-Jones parameter (σ) for the H+ ...

Using reactive molecular dynamics (RMD), we present an atomistic insight into the interaction between water molecules and acidic centers of H-ZSM-5 zeolite. The reactive force field method, ReaxFF, was used to evaluate the adsorption and diffusion of water as well as to study the protonation of water molecules inside zeolite channels. The existing Si/Al/O/H parameters were refitted against DFT ...

A zeolite (mordenite)-pore-phenol resin composite and a zeolite-pore-shirasu glass composite were fabricated by hot-pressing. Their thermal conductivities were measured by a laser flash method to determine the thermal conductivity of the monolithic zeolite with the proposed mixing rule. The analysis using composites is useful for a zeolite powder with no sinterability to clarify its thermal pro...

We propose a highly sensitive chemical sensor by functionally coating a zeolite film on the external surface of an optical microsphere. Using the perturbation theory, a model is developed to calculate sensor sensitivity and analyze the impact of the zeolite film thickness. The quality factor and detection limit are also investigated by using an approximate model. Simulations show that a zeolite...

The use of zeolites for the adsorption of harmful gases has widened [1, 2]. In [2] we have studied the ionic states, motional behavior and binding degrees of SO2 and CO2 reacted with type 5A (CaA) zeolite, and we have concluded that SO2 is adsorbed on the surfaces while CO2 is absorbed in the deep pores of this zeolite. In the present work the binding states of CO2 on the same zeolite was inves...

A synthesis route to a hierarchically meso-/microporous BEA zeolite has been developed with a cyclic diammonium as a structure-directing agent (SDA), which leads to pseudomorphic crystallization of the zeolite by suppressing the mobility of silicates during crystallization.

This study evaluated the applicability of natural zeolite for the removal of the NH-forms in the enzyme-mediated calcite precipitation technique. The natural zeolite of mordenite was added to prepared grouting solutions composed of urea and urease and mixed thoroughly using a rotation table for the mixing times of 0.5, 1.0, and 2.0 h. Then, the concentrations of evolving NH-forms in the solutio...

Visualizing proton-transfer processes at the nanoscale is essential for understanding the reactivity of zeolite-based catalyst materials. In this work, the Brønsted-acid-catalyzed oligomerization of styrene derivatives was used for the first time as a single molecule probe reaction to study the reactivity of individual zeolite H-ZSM-5 crystals in different zeolite framework, reactant and solven...

We have conducted large-scale screening of zeolite materials for CO2/CH4 and CO2/N2 membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation process to arrive at a metric to rank performance of over 87,000 different zeolite structures,...

The catalytic properties of microporous zeolite catalysts were evaluated in the synthesis of decyl glucoside from glucose with 1-decanol by direct glucosidation. The effects of the acidic properties and pore structure of the zeolite catalysts on the glucose conversions and decyl glucoside yields were investigated. The conversions of glucose on the H+ ion-exchanged FAU, MFI, and BEA zeolite cata...