Synthesis,characterization and crystal structures of the bidentate Schiff base N,N′‐bis(2‐nitrocinnamaldehyde)ethylenediamine and its complex with CuNCS and triphenylphosphane

Reaction of copper(I) thiocyanate and triphenylphosphane with the bidentate Schiff base N,N′‐bis(trans‐2‐nitrocinnamaldehyde)ethylenediamine {Nca₂en, (1); systematic name (1E,1′E,2E,2′E)‐N,N′‐(ethane‐1,2‐diyl)bis[3‐(2‐nitrophenyl)prop‐2‐en‐1‐imine]}, C₂₀H₁₈N₄O₄, in a 1:1:1 molar ratio in acetonitrile resulted in the formation of the complex {(1E,1′E,2E,2′E)‐N,N′‐(ethane‐1,2‐diyl)bis[3‐(2‐nitrophenyl)prop‐2‐en‐1‐imine]‐κ²N,N′}(thiocyanato‐κN)(triphenylphosphane‐κP)copper(I)], [Cu(NCS)(C₂₀H₁₈N₄O₄)(C₁₈H₁₅P)] or [Cu(NCS)(Nca₂en)(PPh₃)], (2). The Schiff base and copper(I) complex have been characterized by elemental analyses, IR, electronic and ¹H NMR spectroscopy, and X‐ray crystallography [from synchrotron data for (1)]. The molecule of (1) lies on a crystallographic inversion centre, with a trans conformation for the ethylenediamine unit, and displays significant twists from coplanarity of its nitro group, aromatic ring, conjugated chain and especially ethylenediamine segments. It acts as a bidentate ligand coordinating via the imine N atoms to the Cu^I atom in complex (2), in which the ethylenediamine unit necessarily adopts a somewhat flattened gauche conformation, resulting in a rather bowed shape overall for the ligand. The NCS⁻ ligand is coordinated through its N atom. The geometry around the Cu^I atom is distorted tetrahedral, with a small N—Cu—N bite angle of 81.56 (12)° and an enlarged opposite angle of 117.29 (9)° for SCN—Cu—P. Comparisons are made with the analogous Schiff base having no nitro substituents and with metal complexes of both ligands.     

Noncontact racK and pinion powered by the lateral Casimir force

The lateral Casimir force is employed to propose a design for a potentially wear-proof rack and pinion with no contact, which can be miniaturized to the nanoscale. The robustness of the design is studied by exploring the relation between the pinion velocity and the rack velocity in the different domains of the parameter space. The effects of friction and added external load are also examined. It is shown that the device can hold up extremely high velocities, unlike what the general perception of the Casimir force as a weak interaction might suggest.     

Network Autoregressive Model for the Prediction of COVID-19 Considering the Disease Interaction in Neighboring Countries

Predicting the way diseases spread in different societies has been thus far documented as one of the most important tools for control strategies and policy-making during a pandemic. This study is to propose a network autoregressive (NAR) model to forecast the number of total currently infected cases with coronavirus disease 2019 (COVID-19) in Iran until the end of December 2021 in view of the disease interactions within the neighboring countries in the region. For this purpose, the COVID-19 data were initially collected for seven regional nations, including Iran, Turkey, Iraq, Azerbaijan, Armenia, Afghanistan, and Pakistan. Thenceforth, a network was established over these countries, and the correlation of the disease data was calculated. Upon introducing the main structure of the NAR model, a mathematical platform was subsequently provided to further incorporate the correlation matrix into the prediction process. In addition, the maximum likelihood estimation (MLE) was utilized to determine the model parameters and optimize the forecasting accuracy. Thereafter, the number of infected cases up to December 2021 in Iran was predicted by importing the correlation matrix into the NAR model formed to observe the impact of the disease interactions in the neighboring countries. In addition, the autoregressive integrated moving average (ARIMA) was used as a benchmark to compare and validate the NAR model outcomes. The results reveal that COVID-19 data in Iran have passed the fifth peak and continue on a downward trend to bring the number of total currently infected cases below 480,000 by the end of 2021. Additionally, 20%, 50%, 80% and 95% quantiles are provided along with the point estimation to model the uncertainty in the forecast.     

Parallel Implicit-Explicit General Linear Methods

High-order discretizations of partial differential equations(PDEs)necessitate high-order time integration schemes capable of handling both stiff and nonstiff op...     

Notes on Groundwater Age in Forward and Inverse Modeling

Several example applications of the groundwater age equation are used to derive some basic results about age in aquifers and to draw linkages among published results involving temporal moments and aquifer–aquitard diffusive mass transfer. We then describe a brief numerical study of an inverse problem in which hydraulic conductivities are identified using both piezometric head and groundwater age data where inclusion of age data helps to reduce evidential nonuniqueness. This reflects the global representation of flow process contained in age data, and that the value of age data in inverse identification of flow properties depends on the paths taken by the sampled groundwater. Paper presented at PORO2007, the 7th North American Workshop on Applications of the Physics of Porous Media, Puerto Vallarta, Mexico, 2–6 November, 2007.     

Three-dimensional numerical simulation of external fluid flow and heat transfer of a heat exchanger in a wind tunnel using porous media model

Journal of Thermal Analysis and Calorimetry - Notwithstanding the widespread use of wind tunnel to investigate the performance of radiators and heat exchangers, has never been considered a...     

Investigation of energy performance in a U-shaped evacuated solar tube collector using oxide added nanoparticles through the emitter,absorber and transmittal environments via discrete ordinates radiation method

Journal of Thermal Analysis and Calorimetry - This work is a three-dimensional numerical study of a U-shaped evacuated tube solar collector employing different types of oxide nanofluids including...     

Electrophoretic deposition of polyaniline nanofibers on a stainless steel wire as an adsorbent for determination of tamoxifen by SPME/GC–FID in urine samples

Polyaniline nanofiber films were fabricated on the surface of stainless steel wire via a controllable and simple electrophoretic deposition route from a nonaqueous colloidal suspension consisting of polyaniline nanofibers. The prepared coating material was then characterized by field emission scanning electron microscopy equipped with energy dispersive spectroscopy and elemental mapping analysis. The fabricated polyaniline film-coated stainless steel wire was then utilized as an effective and novel sorbent phase for solid-phase microextraction of tamoxifen for subsequent gas chromatography/flame ionization detection of this anticancer drug. Parameters consisting of the temperature, extraction time, salt concentration, agitation speed, pH, temperature and time of desorption were studied and optimized using a one-at-a-time strategy. Under the optimum conditions, detection limit (S/N = 3), the limit of quantification (10/3 limit of detection), linear dynamic range, repeatability and reproducibility values of 0.51 μg L⁻¹, 1.7 μg L⁻¹, 2–1,130 μg L⁻¹, 5.7% and 8.6% were attained, respectively. The prepared fiber can preserve 90% of its efficacy after 20 consecutive cycles, demonstrating the suitable thermal stability and cyclability of the proposed solid-phase microextraction coating material for the determination of tamoxifen by gas chromatography/flame ionization detection. The route was effectively utilized to determine tamoxifen in urine samples, with relative recoveries ranging from 89 to 106%.     

On the performance of WENO/TENO schemes to resolve turbulence in DNS/LES of high‐speed compressible flows

High‐speed compressible turbulent flows typically contain discontinuities and have been widely modeled using Weighted Essentially Non‐Oscillatory (WENO) schemes due to their high‐order accuracy and sharp shock capturing capability. However, such schemes may damp the small scales of turbulence and result in inaccurate solutions in the context of turbulence‐resolving simulations. In this connection, the recently developed Targeted Essentially Non‐Oscillatory (TENO) schemes, including adaptive variants, may offer significant improvements. The present study aims to quantify the potential of these new schemes for a fully turbulent supersonic flow. Specifically, DNS of a compressible turbulent channel flow with M = 1.5 and Re_τ = 222 is conducted using OpenSBLI, a high‐order finite difference computational fluid dynamics framework. This flow configuration is chosen to decouple the effect of flow discontinuities and turbulence and focus on the capability of the aforementioned high‐order schemes to resolve turbulent structures. The effect of the spatial resolution in different directions and coarse grid implicit LES are also evaluated against the WALE LES model. The TENO schemes are found to exhibit significant performance improvements over the WENO schemes in terms of the accuracy of the statistics and the resolution of the three‐dimensional vortical structures. The sixth‐order adaptive TENO scheme is found to produce comparable results to those obtained with nondissipative fourth‐ and sixth‐order central schemes and reference data obtained with spectral methods. Although the most computationally expensive scheme, it is shown that this adaptive scheme can produce satisfactory results if used as an implicit LES model.     

Investigation on Physical and Mechanical Properties of WPC from Corn stalk (Lignocellulosic Fiber) and HDPE

Summary: This study has tried to use HDPE and the coupling agent consistent MAPP and cornstalk fibers, create wood plastic composite material and its physical and mechanical properties such as tensile modulus, flexural modulus and humidity absorption is measured. After determining the percentage of 20, 30 and 40% of corn stalk fibers in the product and the use of two longitudinal mesh levels of 40 and 80 of them and using the 5% MAPP coupling agent testing was done and it was shown that increasing fiber length and percent increase in product humidity is absorbed. This is while the declines by increasing the fiber length changes of samples were during the tensile tests. In the bending test also increased fiber length and flexural modulus was increased.