Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C₂₄, reduced graphene oxide (rGO) C₂₄O₅and interaction between C₂₄O₅and NO₂gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

A potential alternative energy resource to meet energy demands is the vast amount of gas stored in hydrate reserves. However, major challenges in terms of exploration and production surround profitable and effective exploitation of these reserves. The measurement of acoustic velocity is a useful method for exploration of gas hydrate reserves and can be an efficient method to characterize the hydrate-bearing sediments. In this study, the compressional wave velocity (P-wave velocity) of consolidated sediments (Bentheimer) with and without tetrahydrofuran hydrate-bearing pore fillings were measured using the pulse transmission method. The study has found that the P-wave velocity of consolidated sediments increase with increasing hydrate format

Arterial aneurism and stenosis are disorders that lead to circulation malfunction. Stenosis often leads to hypoxia of the organ depending on the affected artery, whilst aneurism can lead to dissection with known lethal consequences. On both cases, the pulse wave produced by the contracting heart is reflected at these discontinuities, and estimating the size of these reflected waves using wave intensity analysis (WIA) is the main aim of this work. We also aim to measure wave speed, or pulse wave velocity (PWV) as more commonly known within the discontinuities. We manufactured 4 stenosis and 4 aneurism silicon sections, connected one at a time to a mother tube, and tested in vitro. Pressure and flow were measured proximal to the discontinuity

In this work, radius of shock wave of plasma plume (R) and speed of plasma (U) have been calculated theoretically using Matlab program.

All-optical canonical logic units at 40 Gb/s using bidirectional four-wave mixing (FWM) in highly nonlinear fiber are proposed and experimentally demonstrated. Clear temporal waveforms and correct pattern streams are successfully observed in the experiment. This scheme can reduce the amount of nonlinear devices and enlarge the computing capacity compared with general ones. The numerical simulations are made to analyze the relationship between the FWM efficiency and the position of two interactional signals. © 2015 Chinese Laser Press

In this paper a theoretical attempt is made to determine whether changes in the aorta diameter at different location along the aorta can be detected by brachial artery measurement.  The aorta is divided into six main parts, each part with 4 lumps of 0.018m length. It is assumed that a desired section of the aorta has a radius change of 100,200, 500%. The results show that there is a significant change for part 2 (lumps 5-8) from the other parts. This indicates that the nearest position to the artery gives the significant change in the artery wave pressure while other parts of the aorta have a small effect.