Constrained energy minimization, equilibrium and nonequilibrium molecular dynamics calculations, and constrained Monte Carlo simulations were used to determine the influence of the coupling between benzene adsorbed in a NaY zeolite model (Si/Al ) 2) and the framework vibrations on benzene site-to-site dynamics. Benzene at an SII site is strongly coupled to the nearby Na(II) cation, resulting in...

Nano-zeolite is an innovative class of materials that received recognition for its potential use in water and tertiary wastewater treatment. These applications include ion-exchange/sorption, photo-degradation, membrane separation. The aim this work to summarize analyze the current knowledge about utilization nano-zeolite these applications, identify gaps field, highlight challenges face wide sc...

The objective of this work was to study the adsorption and separation of the most important families of hydrocarbon compounds on metal-organic frameworks (MOFs), in comparison with zeolites. For this purpose, we have selected four probe molecules, each of them representing one of these families, i.e., o- and p-xylene as aromatics, 1-octene as an alkene, and n-octane as an alkane. The separation...

A calculation method for Henry constants of diatomic molecules in zeolite cages is proposed. The method is based on a molecular electrostatic potential approximation formulated within a density functional theory (DFT) context for the evaluation of interaction energies. This approach is compared with ab initio and “molecule-in-point-charge-field” calculations. The effect of wave function versus ...

Nickel doped TiO2nano particles (1% w/w) were prepared and immobilized on NaX zeolite and after characterization by X-ray diffraction and scanning electron microscopy used as photo catalyts for degradation of orange G. The X-ray diffraction patterns show that the supported TiO2 are crystallized in anatase form and the intensity of the zeolite peaks decreases with the incre...

The studies of potentiation of 5-fluorouracil (5-FU), a traditional drug used in the treatment of several cancers, including colorectal (CRC), were carried out with zeolites Faujasite in the sodium form, with different particle sizes (NaY, 700nm and nanoNaY, 150nm) and Linde type L in the potassium form (LTL) with a particle size of 80nm. 5-FU was loaded into zeolites by liquid-phase adsorption...

background: natural organic compounds are known as precursors in the formation of disinfection byproducts. the aim of this study was to evaluate of effect of modified cationic surfactant nano zeolite in the removal of humic acid (ha) from water. materials and methods: nano zeolite (clinoptilolite) was modified by cationic surfactant solution hexadecyltrimethylammonium bromide (hdtma-br), in dos...