Property-activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on Zn²⁺-modified zeolite BEA

The reactivity theories and characterization studies for metal-containing zeolites are often focused on probing the metal sites. We present a detailed computational study of the reactivity of Zn-modified BEA zeolite towards C-H bond activation of the methane molecule as a model system that highlights the importance of representing the active...

Selective Dimerization of Ethene to 2-Butene on Zn²⁺-Modified ZSM-5 Zeolite

Selective dimerization of ethene to 2-butene on Zn2+-containing ZSM-5 zeolite (Zn2+/ZSM-5) at 296-523 K has been discovered. The intermediate but-3-en-1-ylzinc species is identified with 13C CP/MAS NMR and Fourier transform infrared spectroscopy. The density functional theory study of two alternative dimerization pathways reveals that the...

Privacy-Preserving Techniques in Blockchain-Based Food Supply Chain

The following paper aims to investigate what and how are the main privacy-preserving methods applied in the blockchain-based supply chain industry scenario, with a primary focus on the food sector. Recent developments, such as the exordium of cryptocurrencies to increment efficiency, are withal addressed. Overviews of key use cases in industry...

The accuracy challenge of the DFT-based molecular assignment of ¹³C MAS NMR characterization of surface intermediates in zeolite catalysis

The influence of the model and method choice on the DFT predicted 13C NMR chemical shifts of zeolite surface methoxide species has been systematically analyzed. Twelve 13C NMR chemical shift calculation protocols on full periodic and hybrid periodic-cluster DFT calculations with varied structural relaxation procedures are examined. The...

Nature of the Surface Intermediates Formed from Methane on Cu-ZSM-5 Zeolite: A Combined Solid-State Nuclear Magnetic Resonance and Density Functional Theory Study

The intermediates formed upon the interaction of methane with Cu-modified ZSM-5 zeolites (Cu/H-ZSM-5) have been analyzed with solid-state NMR spectroscopy and DFT methods. Methane activation by Cu/H-ZSM-5 zeolites gives rise to three distinct surface methoxy-like species (-O-CH₃) detected by ¹³C MAS NMR spectroscopy with...

Properties of magnetic energy and magnetic helicity cascades in MHD turbulence

Magnetohydrodynamic (MHD) turbulence is an important part of astrophysical processes, which gives rise to global cosmic magnetic fields. Over the last few decades, the peculiarities of MHD turbulence have attracted the interest of researchers in astrophysics and fluid dynamics, significant attention has been paid to the role of magnetic helicity...

Novel method of drizzle formation observation at large horizontal scales using multi-wavelength satellite imagery simulation

The observations of on-board satellite imaging radiometers are representative of a far-reaching two-dimensional cloud top properties, however with a cutback in the capacity of profiling the cloud vertically. A combination of simulated radiances calculated at the top of the cloud in the near-infrared (IR) and thermal infrared part of the spectra,...

Precipitation in complex orography simulated by the regional climate model RCA3

The aim of this study is to evaluate the improvement in simulated precipitation of the third version of the Rossby Centre Climate model (RCA3), when run at horizontal resolutions of 50, 25, 12 and 6 km. The analysis is focused on the countries of Switzerland and Norway, where complex orography can play a dominant role in precipitation formation....

Quantification of drizzle fraction using large eddy simulation model output: The multi-purpose of the earthcare simulator

Earth's low altitude, warm, layered clouds play a major role in the climate system, reflecting back a large amount of the incoming shortwave radiation from the Sun. Stratocumulus (Sc) clouds are typical representatives of such type of clouds. They cover vast areas, extensively spreading in horizontal direction, having a considerable impact on...