Density functional theory (DFT) has been applied to model the structure of (Ag•CH2OH/A) complexes previously experimentally characterized by electron paramagnetic resonance (EPR) in zeolite matrices. The magnetic parameters of (Ag•CH2OH/A) were found to depend on the local structure of the zeolite represented by clusters referred to as 3T and 6T, and also on the applied computational method. A ...

In an accompanying article, we have described a methodology for the simulation of dislocations in structurally complex materials. We illustrate the applicability of this method through studies of screw dislocations in a structurally simple ionic ceramic (MgO), a molecular ionic mineral (forsterite, Mg2SiO4), a semi-ionic zeolite (siliceous zeolite A) and a covalent molecular crystalline materia...

A novel confined-space synthesis method has been developed to synthesize zeolite nanocrystals. Colloidal silica nanoparticles serving as the silica source as well as the hard template were embedded in the mesoporous carbon via in situ polymerization of furfuryl alcohol (FA) in the presence of tri-block copolymer (Pluronic P123), and then reacted with an alkaline aqueous solution (Na2O-Al2O3-H2O...

This study examines the performance of a new adsorbent, hexagonal nanostructured zeolite particles (HNZP) for acetone adsorption and compares the results with that of commercial mobil synthetic zeolite-5 (ZSM-5) type zeolite. The HNZP is a pure siliceous adsorbent with different values of pore diameter and surface area being adjustable by the manufacturing condition. The results indicate that a...

Glass-bonded zeolite is being considered as a candidate ceramic waste form for storing radioactive isotopes separated from spent nuclear fuel in the electrorefining process. To determine the stability of glass-bonded zeolite under irradiation, transmission electron microscope samples were irradiated using high energy helium, lead, and krypton. The major crystalline phase of the waste form, whic...

The local structure of as-synthesised silicalite-1 zeolites is modified using asymmetric R(Pr)3N(+) structure directing agents. Using multi-nuclear NMR ((1)H, (13)C, (14)N, (19)F, (29)Si), we show for the first time the ability of these cations to adopt preferential orientations at the zeolite channels' crossing.

A micro-spectroscopic method has been developed to probe the accessibility of zeolite crystals using a series of fluorescent 4-(4-diethylaminostyryl)-1-methylpyridinium iodide (DAMPI) probes of increasing molecular size. Staining large zeolite crystals with MFI (ZSM-5) topology and subsequent mapping of the resulting fluorescence using confocal fluorescence microscopy reveal differences in stru...