On the Energetics of nh3 Adsorption and Decomposition on nb(100) Surface : a ubi-qep Study

The energetics of the adsorption and decomposition of ammonia on Nb(100) surface was investigated by the method of unity bond index-quadratic exponential potential (UBI-QEP). The experimental as well as theoretically derived atomic heats of adsorptions were used as the input data and the results were compared with the findings of local density functional theory (LDFT) and non-local density functional theory (NLDFT). The method was capable of correctly predicting the fragmentation of ammonia on 4-fold hollow sites on the surface of Nb(100) and magnitudes of the heats of adsorptions and activation energies were more realistic.     

Analysis of dynamic surface tension of tetraethyleneglycol monooctyl ether at air/water interface

The dynamic surface tension of the aqueous solutions of tetraethyleneglycol monooctyl ether (C₈E₄), a nonionic surfactant, was measured at different concentrations and temperatures. Present data at 298.15 K clearly indicate that the mechanism of adsorption is purely diffusion controlled at low concentrations (0.1~0.4 mmol/kg), and there is a switchover in adsorption mechanism to the mixed diffusion-kinetic control at higher concentrations. The calculated activation energies increase with concentration, and thus, with surface density, but decrease with temperature. The magnitude of activation energy and its increase with surface density suggest that the barrier is due to the free surface site formation by overcoming mainly the attractive van der Waals forces between the chain of adsorbed C₈E₄ molecules.     

Electrochemical synthesis of 4-(dihydroxyphenylthio)-2H-chromen-2-one derivatives

The 4-(dihydroxyphenylthio)-2H-chromen-2-one derivatives have been synthesized by direct electrochemical oxidation of catechols in the presence of 4-mercaptocoumarin as a nucleophile in water/acetonitrile (50/50) solution, in a one-pot process, at carbon rod electrode, in an undivided cell and in constant current conditions, through an EC mechanism. The products are characterized by spectra data. Besides, the difference in electrochemical oxidation of catechol in the presence of 4-hydroxycoumarin and 4-mercaptocoumarin explained by computational structure, natural bond orbital (NBO) analysis and density functional theory (DFT: B3LYP/6-31G*//B3LYP/6-31G*) based methods, using the GAUSSIAN 98 package of programs.     

An Information-Theoretic View of Mixed-Delay Traffic in 5G and 6G

Fifth generation mobile communication systems (5G) have to accommodate both Ultra-Reliable Low-Latency Communication (URLLC) and enhanced Mobile Broadband (eMBB) services. While eMBB applications support high data rates, URLLC services aim at guaranteeing low-latencies and high-reliabilities. eMBB and URLLC services are scheduled on the same frequency band, where the different latency requirements of the communications render their coexistence challenging. In this survey, we review, from an information theoretic perspective, coding schemes that simultaneously accommodate URLLC and eMBB transmissions and show that they outperform traditional scheduling approaches. Various communication scenarios are considered, including point-to-point channels, broadcast channels, interference networks, cellular models, and cloud radio access networks (C-RANs). The main focus is on the set of rate pairs that can simultaneously be achieved for URLLC and eMBB messages, which captures well the tension between the two types of communications. We also discuss finite-blocklength results where the measure of interest is the set of error probability pairs that can simultaneously be achieved in the two communication regimes.     

Novel (thio)barbituric-phenoxy-N-phenylacetamide derivatives as potent urease inhibitors: synthesis,in vitro urease inhibition,and in silico evaluations

Structural Chemistry - A novel series of (thio)barbituric-phenoxy-N-phenylacetamide derivatives 7a-l was synthesized and evaluated against Helicobacter pylori urease. The latter assay revealed that...     

Synthesis of nanomagnetic supported thiourea–copper(I) catalyst and its application in the synthesis of triazoles and benzamides

A novel nanomagnetic supported thiourea–copper(I) complex and inorganic–organic Takemoto‐like hybrid nanomagnetic catalyst was designed, and synthesized. The prepared naomagnetic catalyst was characterized using Fourier transform infrared spectroscopy, X‐ray diffraction, energy‐dispersive X‐ray analysis, transmission and scanning electron microscopies, thermogravimetry, nitrogen adsorption/desorption, zeta potential and vibrating sample magnetometry. Furthermore, the fabricated dual‐role inorganic–organic hybrid catalyst shows a striking and robust catalytic activity for the synthesis of triazoles and benzamides through click and coupling reactions, respectively, under mild and eco‐friendly reaction conditions.     

Solvent-free synthesis of new spiropyrroloindole compounds using Fe3O4/TiO2/MWCNTs MNCs via multicomponent reactions: assessment of new spiropyrroloindole antioxidant activity

In this study, water extract of Spinacia oleracea leaves was used for the synthesis of Fe₃O₄/TiO₂/MWCNTs magnetic nanocomposites and high performance of this catalyst was confirmed by employing it in the solvent-free multicomponent reactions of anilines, oxalyl chloride, diamines or hydroxyamines, electron-deficient acetylenic ester, α-haloketones and Et₃N at room temperature for the generation of new spiropyrroloindoles in high yields. This catalyst could be utilized several times and has a significant role in the yield of product. The synthesized spiropyrroloindoles have NH and OH group in their structure and for this reason have good antioxidant activity. Also, by employing Gram-positive and Gram-negative bacteria and the disk diffusion procedure confirmed the antimicrobial effect of some spiropyrroloindole derivatives. The results showed that synthesized spiropyrroloindoles prevented the bacterial growth. This used process for preparation of new spiropyrroloindoles has some improvements such as low reaction time, product with high yields, and simple separation of catalyst and products.

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Potassium Natural Asphalt Sulfonate (K-NAS): Synthesis and characterization as a new recyclable solid basic nanocatalyst and its application in the formation of carbon–carbon bonds

In this research, we synthesized and characterized a new heterogeneous basic nanocatalyst and its catalytic application was studied in the Claisen-Schmidt and Knoevenagel condensations. In order to prepare this nanocatalyst, first, the Iranian natural asphalt was sulfonated with the concentrated sulfuric acid and then, converted to the potassium natural asphalt sulfonate (K-NAS). In order to characterization of the nanocatalyst, used of FT-IR spectroscopy, scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD), inductively coupled plasma (ICP) and thermogravimetric analysis (TGA) techniques. This new basic heterogeneous nanocatalyst have advantages such as being eco-friendly, huge specific surface area, high reactivity and recyclability .     

Kinetic models of sorption: a theoretical analysis

The kinetics of sorption from a solution onto an adsorbent has been explored theoretically. The general analytical solution was obtained for two cases. It has been shown that at high initial concentration of solute (sorbate) the general equation converts to a pseudo-first-order model and at lower initial concentration of solute it converts to a pseudo-second-order model. In other words, the sorption process obeys pseudo-first-order kinetics at high initial concentration of solute, while it obeys pseudo-second-order kinetics model at lower initial concentration of solute. The theoretical results (derived equations) show that the observed rate constants of pseudo-first-order and pseudo-second-order models are combinations of adsorption and desorption rate constants and also initial concentration of solute. The obtained theoretical equations are used to correlate experimental data for sorption kinetics of some solutes on various sorbents. The predictions of the theory are in excellent agreement with the experimental data.