Gas separation efficiencies of three zeolite membranes (Faujasite, MFI, and Chabazite) have been examined using the method of molecular dynamics. Our investigation has allowed us to study the effects of pore size and structure, state conditions, and compositions on the permeation of two binary gas mixtures, O(2)N(2) and CO(2)N(2). We have found that for the mixture components with similar sizes...

Hydrothermally synthesized high silica borosilicates with the MFI structure was subjected to several characterization techniques. The effect of boron on the structure and acidity of HZSM-5 catalyst were studied by XRD, SEM, N2 adsorption, solid state NMR, NH3-TPD. It was confirmed that boron had entered the framework in the boron samples. The results also revealed that strong acidity was weaken...

Ga-modified H-Beta (Ga/HBEA) zeolites were evaluated and compared to other Ga-containing catalysts supported on SiO2 and ZSM-5 (MFI) for the hydrodeoxygenation of m-cresol, a model compound representative of lignin-derived phenolics. The products include toluene, benzene, xylene, light hydrocarbons, as well as phenol and other oxygenated compounds. The appearance of bicyclic compounds suggests ...

The aromatization of 2-octanol derived from castor oil as a byproduct in the formation of sebacic acid was investigated on various zeolite catalysts. Zn ion-exchanged MFI (ZSM-5) zeolites with small silica/alumina ratios and zinc contents of 0.5 to 2.0 wt. % were determined to exhibit good and stable activity for the reaction at 623 to 823 K. The yield of aromatics was 62% at 773 K and the spac...

Acid catalysis by hydronium ions is ubiquitous in aqueous-phase organic reactions. Here we show that hydronium ion catalysis, exemplified by intramolecular dehydration of cyclohexanol, is markedly influenced by steric constraints, yielding turnover rates that increase by up to two orders of magnitude in tight confines relative to an aqueous solution of a Brønsted acid. The higher activities in ...

A 2-beam model is used to simulate precession electron diffraction (PED) intensities. It is shown that this model can be inverted with minimal knowledge of the underlying crystal structure, permitting structure factor amplitudes to be deduced directly from measured intensities within the 2-beam approximation. This approach may be used in conjunction with direct methods to obtain correct, kinema...

In the waste recycling Monte Carlo (WRMC) algorithm, (1) multiple trial states may be simultaneously generated and utilized during Monte Carlo moves to improve the statistical accuracy of the simulations, suggesting that such an algorithm may be well posed for implementation in parallel on graphics processing units (GPUs). In this paper, we implement two waste recycling Monte Carlo algorithms i...

Zeolites are widely applied as solid acid catalysts in various technological processes. In this work we have computationally investigated how catalytic reactivity scales with acidity for a range of zeolites with different topologies and chemical compositions. We found that straightforward correlations are limited to zeolites with the same topology. The adsorption energies of bases such as carbo...