Modeling of Single Channel Monolithic Reactor with The Single pass Flow Operation System

In the following sections, the recent published studies on modeling andsimulation of monolith reactors were reviewed. Mass transfer, and reaction kineticswere achieved by establishing mass, energy and momentum balance equations. Themodel equations were solved simultaneously. Such a model can be useful for studyingthe impact of changes of superficial gas and liquid velocities on reaction rate withinthe slug flow regime. The reaction system used is the hydrogenation α–methyl styrene(AMS) to cumene over a palladium on γ–alumina catalyst, It is a well knownsystem used to understand three-phase reactor performance under mass transferlimited condition by the gas mass transfer through the liquid film at the catalystsurface to the active sites. The effects of superficial gas and liquid velocities onreaction rate were studied with the range of 10 cm/s ≤ UL ≤ 30 cm/s, and 10 cm/s≤ UG ≤ 30 cm/s. The flow pattern for all these range of velocities was in the Taylorflow pattern

Pryazolylpyridine and Triazolylpyridine derivative of hydroxychloroquine as Potential Therapeutic against COVID-19: Theoretical Evaluation

In attempt to improve the biological activity of the well-known drug hydroxychloroquine (HQC), eight derivatives (HQ1-4Py – HQ8-4Py) based on the core of HQC were design and their electronic properties including frontier molecular orbitals, total energy and structural parameters were estimated at semi-empirical PM3 levels. Pharmacological parameters such as physicochemical, pharmacokinetics, drug-likeness and medicinal chemistry friendliness have been evaluated to estimate the drugs similarity. Introducing these moieties affect both electronic and drug likeness properties, HQ5-Py shows promised  properties such large Eg and good clogP, The obtained results show that the suggested derivates may represent a potential drug candidate for COVID-19. Keywords: Molecular similarity, COVID-19, Hydroxychloroquine (HCQ). &nbsp

Design, Synthesis, Pharmacological Evaluation and DFT Investigation of New Bioactive Unsymmetrical Bi-Functional Ligand

Compounds with more than one bioactive motif become of great interest. In this regard, a new tridentate 1,2-unsymmetrical ligand consists of flexible and rigid bioactive arms spaced by benzene ring in an ortho position designed to form a bifunctional molecule. The 2-((3-(pyridin-2-yl)-1H-pyrazol-1-yl)methyl)benzonitrile (PPMB) synthesized under phase transfer reaction and characterized using 1H-NMR and mass spectroscopy and studied as potent kinase inhibitors. Theoretically, the molecule structure was investigated at the B3LYP/6-311++G(d,p) level of theory in the gas phase and revealed that all bond lengths and bond angles within the accepted limit. The frontier molecular orbitals (FMO) energies (HOMO and LUMO), energy gap, dipole moment, chemical softness and chemical hardness were calculated. Pharmacologically, the ligand activity was investigated in silico using SWISS ADME. Furthermore, the compound was docked into the transforming growth factor (TGF) beta type I receptor kinase active site to evaluate the ability of ligand as a kinase inhibitor. Keywords: DFT, pyrazolyl-pyridine, physiochemical, properties molecular docking, bioactive molecules, unsymmetrical ligand

Optical properties and first-principles study of CH₃NH₃PbBr₃ perovskite structures

Abstract Solution-processed organic–inorganic hybrid perovskites have attracted attention as light-harvesting materials for solar cells and photonic applications. The present study focuses on cubic single crystals and microstructures of CH₃NH₃PbBr₃ perovskite fabricated by a one-step solution-based self-assembly method. It is seen that, in addition to the nucleation from the precursor solution, crystallization occurs when the solution is supersaturated, followed by the formation of a small nucleus of CH₃NH₃PbBr₃ that self-assembles into bigger hollow cubes. A three-dimensional (3D) fluorescence microscopy investigation of hollow cubes confirmed the formation of hollow plates on the bottom; then, the growth starts from the perimeter and propagates to the center of the cube. Furthermore, the growth in the (001) direction follows a layer-by-layer growth model to form a complete cube, confirmed by scanning electronic microscopy (SEM) observations. Two-dimensional (2D)–3D fluorescence microscopy and photoluminescence (PL) measurements confirm a peak emission at 535 nm. To get more insights into the structural and optical properties, density functional theory (DFT) simulations were conducted. The electronic and optical properties calculated by DFT are in agreement with the obtained experimental values. The density-of-state (DOS) calculations revealed that the valence band maximum (VBM) consists of states contributed by Br and Pb, which agrees with the X-ray photoelectron spectroscopy valence band (XPS VB) measurements