The applicability of a recently proposed force field of Calero et al. (J. Am. Chem. Soc., 2004, 126, 11377) to Na-MOR zeolites is evaluated. The Henry law coefficients of ethane and C(5)-C(9) as well as the adsorption isotherms of ethane, propane, butane, and hexane in various Na-MOR zeolites are computed and compared with experimental values. These comparisons show that the new force field is ...

This study deals with influence of 1vol% and 2 vol% zeolites to survival of Salmonella typhimurium, S. seftenberg and indicator bacteria (psychrophilic, mesophilic, coliform and faecal coliform) in the solid fraction of pig slurry from agricultural wastewater treatment plant. PVC bottles with openings served as test carriers. In solid fraction with 1 vol% zeolites S. typhimurium survived for 9 ...

Nanoporous acid catalysts such as zeolites form the backbone of catalytic technologies for refining petroleum. With the promise of a biomass economy, new catalyst systems will have to be discovered, making shape-selective base catalysts especially important because of the high oxygen content in biomass-derived feedstocks. Strongly basic zeolites are attractive candidates, but such materials are...

To characterize neutralizing mimotopes, phages were selected from a 12-mer phage display library using three anti-porcine reproductive and respiratory syndrome virus (PRRSV) neutralizing monoclonal antibodies: (1) A1; (2) A2; and (3) A7. Of these, A2 and A7 recognize the mimotope, P2, which contains the SRHDHIH motif, which has conserved consensus sequences from amino acid positions 156 to 161 ...

Two modifications of Gaussian-4 (G4) theory [L. A. Curtiss et al., J. Chem. Phys. 126, 084108 (2007)] are presented in which second- and third-order perturbation theories are used in place of fourth-order perturbation theory. These two new methods are referred to as G4(MP2) and G4(MP3), respectively. Both methods have been assessed on the G3/05 test set of accurate experimental data. The averag...

Low silica zeolites are synthesized generally by sol-gel method in water. In this study, efforts were made to prepare low silica zeolites from sodium aluminate and sodium silicate, in the presence of alcohols, at 373 K under an atmospheric pressure. It was of our special interest to investigate how the addition of various alcohols into water affects the type of zeolites synthesized during cryst...

Zeolites are crystalline hydrated tektoalumosilicates consisting of a three-dimensional framework of SiO4 4and AlO4 5tetrahedra linked through shared oxygen atoms. The heulandite group of zeolites including clinoptilolite are the most abundant zeolites in nature 1, 2 . Clinoptilolite is used in a wide range of industrial and agricultural applications, particularly in animal nutrition. Dietary i...

Zeolites containing Zn in their frameworks are promising materials for ion-exchange and catalysis because of their unique ion-exchange capabilities and characteristic Lewis acidity. However, expensive organic compounds often required in their synthesis can prevent their practical uses. Here, a facile organic-free synthesis route for new zincoaluminosilicate zeolites having MOR topology, in whic...

We present a parallel implementation of second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based on a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for communication between distributed memory nodes. The parallel imple...

In arthropods, melanization plays a major role in the innate immune response to encapsulate and kill the invasive organisms. It is mediated by a serine protease cascade and is regulated by serpins. The identification of the molecular components of melanization and the regulation of those components are still unclear in Drosophila melanogaster, although some genetic research on the activation of...