Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X = D, T, Q) series of basis sets. Fidelity with single-basis results is assessed at the second-order Møller-Plesset perturbation theory (MP2) level within the resolution-of-the-identity (RI) approximation, using the S22 set of noncovalent interactions and a series of electron affinities from the G3 set. Root-mean...

The database of prospective zeolites (www. hypotheticalzeolites.net) has been screened in search of feasible zeolites. Previous criteria of zeolite feasibility have been reviewed, based on descriptors such as energy, density, average and distribution of ring sizes, and more importantly that of Li et al. (LID criteria) presented recently [Angew. Chem. Int. Ed. 2013, 52, 1673], based on Si–O, O.....

Surfactant-templating is one of the most versatile and useful techniques to implement mesoporous systems into solid materials. Various strategies based on various interactions between surfactants and solid precursors have been explored to produce new structures. Zeolites are invaluable as size- and shape-selective solid acid catalysts. Nevertheless, their micropores impose limitations on the ma...

Crystals of zeolites with intricate micropores have been widely used in industry as heterogeneous catalysts, in particular as solid acid catalysts in the fields of oil refining and petrochemistry. However, relatively small individual micropores in zeolites such as Beta, ZSM-5, and Y strongly influence mass transport to and from the active sites located within them, severely limiting the perform...

Introduction and background: Zeolite minerals are hydrated framework aluminosilicates common to altered volcanic and volcanoclastic rocks, and the soils derived from them [1]. The mineralogy, chemistry, textural context, and abundance of zeolites provides insight into chemical weathering, hydrothermal, and metamorphic processes on Earth, in a variety of climates and tectonic settings. Zeolites ...

The development of accurate force fields is vital for predicting adsorption in porous materials. Previously, we introduced a first principles-based transferable force field for CO2 adsorption in siliceous zeolites (Fang et al., J. Phys. Chem. C, 2012, 116, 10692). In this study, we extend our approach to CO2 adsorption in cationic zeolites which possess more complex structures. Na-exchanged zeo...

Natural and modified zeolites (0.5-1.0 mm) from the Tasajera deposit in Cuba were used to enhance the anaerobic digestion process of synthetic substrates. Natural zeolites were modified by ionic exchange and by adsorption with nickel, cobalt and magnesium. The experiments were carried out by using an inoculum from a full-scale anaerobic reactor treating winery wastewater. Modified natural zeoli...

A systematic and detailed analysis of adsorption and diffusion properties of xylene isomers over Beta zeolites with different mesoporosity was conducted. Adsorption isotherms of xylene isomers over microporous and mesoporous Beta zeolites through gravimetric methods were applied to investigate the impact of mesopores inside Beta zeolites on the adsorption properties of xylene isomers in the pre...

We present a derivation and efficient implementation of the formally complete analytic second derivatives for domain-based local pair natural orbital order Møller–Plesset perturbation theory (MP2) method, applicable to electric or magnetic field-response properties but not yet harmonic frequencies. also discuss occurrence avoidance numerical instability issues related singular linear equation s...

The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavor...