Computational Study of New Small Molecules based Thiophene as Donor Materials for Bulk Heterojunction Photovoltaic Cells.

In this research work, we study the structural, optical, electronic, and photovoltaic properties of eight thiophene-based π-conjugated organic molecules using quantum methods namely time-dependent density functional theory. In particular, we identify the relationships between the chemical structure of these π-conjugated organic molecules and their optoelectronic properties. Moreover, we calculate and compare the highest energy occupied molecular orbital and lowest energy unoccupied molecular orbital energy levels of these compounds which act as donor with the ones of the acceptorphenyl-C61-butyric acid methyl ester. As a result, the investigated molecules show a low band gap, suitable open-circuit voltage and appropriate alignment energy level between the engineered donor molecules and the acceptor phenyl-C61-butyric acid methyl ester. This theoretical study shows that these new molecules have potential properties for the development of organic heterojunction photovoltaic cells.

Chromatography Scrutiny, Molecular Docking, Clarifying the Selectivities and the Mechanism of [3 + 2] Cycloloaddition Reaction between Linallol and Chlorobenzene-Nitrile-oxide.

Employing the Molecular Electron Density Theory, [3 + 2] cycloaddition processes between 4-chlorobenzenenitrileoxide and linalool, have been applied using the DFT/B3LYP/6-311(d,p) method, activation, reaction energies and the reactivity indices are calculated. In an investigation of conceptual DFT indices, LIL-1 will contribute to this reaction as a nucleophile, whilst NOX-2 will participate as an electrophile. This cyclization is regio, chemo and stereospecific, as demonstrated by the reaction and activation energies, in clear agreement with the experiment's results, in addition, ELF analysis revealed that the mechanism for this cycloaddition occurs in two steps. Furthermore, a docking study was conducted on the products studied, and the interaction with the protein protease COVID-19 (PDB ID: 6LU7), our results indicate that the presence of the -OH group increases the affinity of these products, moreover, adsorption study by chromatography was made on silica gel as support; our outcome reveals that the -OH group creates an intramolecular hydrogen bond in the product P2, while in the product P3 will create a hydrogen bond with the silica gel which makes the two products P2 and P3 are very easy to separate by chromatography, this result is in excellent agreement with the Rf retention value. The study might provide a fundamental for developing natural anti-viral compound in promoting human health.

ADME Study, Molecular Docking, Elucidating the Selectivities and the Mechanism of [4 + 2] Cycloaddition Reaction Between (E)-N ((dimethylamino)methylene)benzothioamide and (S)-3-acryloyl-4-phenyloxazolidin-2-one.

The molecular electron density theory (MEDT) was employed to examine the [4 + 2] cycloaddition reaction between (E)-N-((dimethylamino)methylene)benzothioamide (1) and (S)-3-acryloyl-4-phenyloxazolidin-2-one (2) at the B3LYP/6-311++G(d,p) design level. Parr functions and energy studies clearly show that this reaction is regio- and stereoselective, in perfect agreement with experimental results. By evaluating the chemical mechanism in terms of bond evolution theory (BET) and electron localization function (ELF), which divulges a variety of variations in the electron density along the reaction path, a single-step mechanism with highly asynchronous transition states structures was revealed. Additionally, we conducted a docking study on compounds P1, P2, P3, and P4 in the SARS-CoV-2 main protease (6LU7) in comparison to Nirmatrelvir. Our findings provide confirmation that product P4 may serve as a potent antiviral drug.

Determination of uranium and thorium contents in various material samples of Morocco using a new Monte Carlo code for evaluating the mean critical angle of etching of the CR-39 and LR-115 type II SSNTDs.

In this paper an original Monte Carlo code for calculating the mean critical angle of etching of the CR-39 and LR-115 type II solid state nuclear track detectors SSNTD have been developed in order to determine the levels of uranium and thorium contents in a variety of natural material samples. We have also measured these concentrations via others techniques. Results obtained by the current method are more precise than those obtained by detection efficiency and isotope dilution mass spectrometry methods. The dependence of the SSNTDs means critical angles on the initial alpha particle energy and the density of the material have been investigated. A series of equations were used to calculate the mean critical angle of SSNTDs detectors and to estimate the concentrations of uranium and thorium inside studied materials.

Theoretical investigation of novel electron donors for bulk heterojunction solar cells with potential photovoltaic characteristics.

Engineering electronic organic donor materials are one of the most critical steps in producing bulk-heterojunction solar cells (BHJ) with good photovoltaic properties. Compared to standard donor materials, electron donors derived from thiophene have made significant progress as they can be better suited for optoelectronics and are cheaper and more stable. Therefore, the use of new thiophene derivatives (M1-M4) as donor molecules in BHJs has been the subject of this extensive theoretical analysis. Density functional theory (DFT) and time-dependent DFT (TD-DFT) computations have been used to investigate the boundary molecular orbital (FMO) analysis, the density of states analysis, electron and hole reorganization energy, molecular electrostatic potential, global reactivity parameters, and photovoltaic properties. The effects of end-donor modifications on the photovoltaic and electronic characteristics of the new molecules (M1-M4) are investigated. According to the results, the molecules have good optical properties, a small band gap, a perfect open-circuit voltage, and a good alignment energy level between the designated donor molecules and the acceptor phenyl-C61-butyric acid methyl ester (PCBM). These results suggest that further research in this area could enhance the efficacy of organic solar cells.

Microbial Resistance to Carbapenems in Effluents from Gynaecological, Paediatric and Surgical Hospital Units.

The aim of this work is to identify and count antimicrobial resistance (AMR) in hospital effluents (HEs) of 2 units of the University Hospital Mohamed VI the Mother and Child Hospital (MCH) and the Ar-razi Surgical Hospital (ArzH), and to compare the two hospital units in terms of ARMs and seasonal variation. Each HE was sampled during 2016 and 2017. After identification of the pathogenic strains and determination of AMR, the results were reported for 24 ABs, including 3 carbapenems (CBP), and their consumption rates. The Predicted environmental concentration (PEC) rate of carbapenems in the HE of the study sites is calculated. A comparative analysis of the AMR of the isolated bacterial species was performed and related to the evolution of PEC in HEs. In the ArzH effluents:15 strains isolated, 7 are carbanepenem-resistant Enterobacteria (CRE) and are resistant to at least one of the 3 carbapenems tested. ArzH and MCH effluents respectively show some similarities: 26.87% and 28.57% of isolated bacteria are resistant to ertapenem while 43.48% and 57.14% are resistant to meropenem. However, for imipenem, the MCH effluent has a higher percentage of bacterial antibiotic resistance than ArzH. In addition, the percentage of resistance in each hospital unit effluent is mainly in relation with the increasing antibiotic consumption and predicted environmental values PEC for very antibiotic in each unit in the same period.

Study of scaling problem in the region of tata (Morocco): Analysis of the elemental composition, crystalline phases, and morphologies of scale deposition in water installations.

In the region of Tata (southeast of Morocco), groundwater is the only resource for drinking and agriculture. However, the formation of mineral deposits, known as scaling, inside groundwater distribution networks and household facilities is significantly observed in this oasis area. This phenomenon leads to technical problems and substantial economic losses. The present study aims to perform a complete analysis of the natural scale extracted from the obstructed pipes in Tata city. Physicochemical analyses of water are first carried out. The elemental composition, crystalline phases, and morphologies of the extracted scale are then characterized by X-Ray Fluorescence (XRF), thermal gravimetric analysis (TGA), differential thermal analysis (DTA), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM) combined with an EDXS (Energy Dispersive X-Ray Spectroscopy) analytical techniques. The results of physicochemical analyses reveal that Tata's groundwater is a very hard-brackish type of water and mainly dominated by Ca2+, Mg2+, SO42-, and HCO3- ion content. This strong hardness and slightly high mineralization are mainly affected by the nature of the geology of the region, which is composed essentially of CaO, MgO, and SiO2 elements. The XRF, EDXS, TGA, and TDA analyses show that calcium carbonate (CaCO3) is the major element in the studied scale sample with a percentage of 94.51%. The XRD, FTIR, and SEM techniques show that the crystalline structure of the studied scale is a mixture of 32% of Mg-calcite (Ca5·40Mg0·60C6·0O18.0) and 68% of aragonite (CaCO3) with rhombohedral and needle morphologies, respectively. The obtained results have provided data that can be used to highlight a new anti-scaling process in the Tata area.

Theoretical study of the chemical reactivity of a class of trivalent phosphorus derivatives towards polyhaloalkanes: DFT study.

In the current work, the chemical reactivity of some trivalent phosphorus derivatives R2PR' towards polyhaloalkanes CCl3POR ' '2 was studied by the quantum method DFT/B3LYP/6-311G(d,p). The introduction of substituents for the trivalent phosphorus derivative and polyhaloalkane allowed us to have more information on these reactions. On the one hand, the calculation of reactivity indices derived from the DFT/B3LYP/6-311G(d,p) method and the gapLUMO - HOMO show that trivalent organophosphorus derivatives behave as nucleophiles, while polyhaloalkanes act as electrophiles. On the other hand, the calculation of the activation barrier and the determination of the free enthalpy variation prove that the kinetic and thermodynamic products of these reactions result from the nucleophilic attack of the phosphorus atom on the chlorine halogen. All these theoretical predictions are in very good agreement with the experimental results.

Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study.

The adsorption of azelaic acid dihydrazide as an environmentally friendly mild steel corrosion inhibitor on the iron surface was modeled in this study. We used density functional theory (DFT) calculations and Monte Carlo (MC) and molecular dynamics (MD) simulations to illustrate the interactions engaged. The interaction of the azelaic acid derivatives with iron metal (Fe) was examined by DFT as a typical example of a corrosion prevention mechanism after the optimized molecular structures of these molecules were investigated. Structures, binding energies, Fikui's charge indicator, electron transfer, and chemical potential are all discussed. The presence of significant binding between the inhibitor and Fe metal is supported by analysis of the resultant complex. Then, in an acidic solution comprising 491 H2O, nine chlorine ion Cl-, and nine hydronium ion H3O+, molecular dynamics and Monte Carlo (MC) simulation were used to model the adsorption of azelaic acid dihydrazide on the iron Fe (110) surface. In addition, radial distribution function (RDF) and interaction energy (Ei) were evaluated in this work to further our understanding of interactions between azelaic acid dihydrazide and iron surfaces. Furthermore, we discovered that our inhibitors have an excellent ability to slow down the movement of corrosive particles in law temperature and thus to inhibit the metallic substrate against corrosive electrolyte, based on the temperature impact investigation. The result of density functional theory and Monte Carlo and molecular dynamics descriptors obtained were in good agreement with the experimental result.