Volume 233, Issue 12

The stepwise oxidation of vanadium ions in electrolytes, as used in all vanadium redox flow batteries (VRFB), is studied offline by a combination of potentiometric titration and simultaneous UV/Vis/NIR spectroscopy. Eight different total vanadium concentrations between 0.2 mol L −1 and 1.6 mol L −1 have been investigated. The analyte (titrand, V 2+ solution) is the anolyte (V 2+ /V 3+ side) of a fully charged laboratory vanadium redox flow battery (VRFB). Absorption maxima are observed at λ = 850 nm for V 2+ and at λ = 400 nm for V 3+ , the corresponding absorption coefficients are determined. In the former case an extrapolation procedure is necessary because during transfer from the VRFB to the titration cell, oxidation to V 3+ by ambient oxygen cannot completely be avoided. Based on the knowledge of the absorption coefficients, via simultaneous photometry of V 2+ and V 3+ , the state-of-charge of the anolyte of a VRFB can be determined. In the catholyte (V 4+ /V 5+ side) of a VRFB the formation of an intermediate mixed valence V IV –V V complex at large vanadium concentration prevents a simple photometric SOC determination.

By means of in-situ UV/Vis/NIR spectrometry, separately both in the anolyte as well as in the catholyte of a vanadium redox flow battery (single cell) partial state-of-charge values are determined online. The UV/Vis/NIR spectroscopic experimental set-up is calibrated using the state-of-charge value determined from measurements of the open-circuit-voltage (OCV) in the pristine state of the battery which is related to Nernst’s equation taking into account also H + formation/consumption during the V 4+ /V 5+ redox process. The comparison of both partial state-of-charge values indicates a possible imbalance of the battery, which can occur after long-term operation.

Herein, the corrosion inhibition performance of mild steel (MS) in an acidic environment (1.0 M HCl) by the valerian extract has been studied via weight loss method (WL), potentiodynamic polarization (PP), electrochemical impedance spectroscopy (EIS) and electrochemical frequency modulation (EFM) techniques. The results illustrated that the inhibition efficiency, raised by the rise of the extract concentrations. The inhibitory mechanism depended on the creation of a stable plant extract-complex on the mild steel surface. Polarization studies confirmed that the extract behaved as a mixed type inhibitor. The corrosion inhibition was supposed to exist via adsorption of the main components of the valerian extract. Attenuated total reflection-infrared spectroscopy (ATR-IR), scanning electron microscopy (SEM) and atomic force microscopy (AFM) were applied to investigate the change in the surface morphology and confirmed the corrosion inhibition mechanism. The complete study confirmed that the efficiency of the valerian extract as a safe, eco-friendly and exchange corrosion inhibition for mild steel in an acidic environment.

A novel series of 2-(3-methyl-1,6-diphenyl-1 H -pyrazolo[3,4- b ]pyridin-4-yl)-5-aryl-1,3,4-oxadiazoles (4a–4h) has been synthesized from corresponding hydrazones (3a–3h) and evaluated their antiplatelet aggregation effect induced by arachidonic acid and collagen. Spectral data and elemental evaluation were used to confirm the structure of the compounds while molecular docking against cyclooxygenase 1 and 2 (COX1 & COX2) and quantitative structure-activity relationship (QSAR) were performed in describing their antiplatelet potential. All synthesized compound exhibited more than 50% platelet aggregation inhibition against both arachidonic acid and collagen. Antiplatelet activities results showed that 4b and 4f compounds have highest % inhibition against arachidonic acid. High Egap and ionization potential values showed that the compound 4d, 4e and 4f were supposed to be more active and good electron donor while 4b, 4c, 4d, 4e, 4g and 4h might be more active due to more electrophilic sites. Interaction with more than one residues in the binding pocket of COX-1 in comparison with aspirin and ligand efficacy (LE) consequences showed that compounds have excellent action potential for COX-1. Computational evaluations are in good agreement with antiplatelet activities of the compounds. All compounds might be promising antiplatelet agents especially 4b, 4f and helpful in the synthesis of new drugs for the treatment of cardiovascular diseases (CVDs).

In this study, quantum chemical calculations and molecular dynamics simulations studies of a series of five nonionic surfactants namely: dimethyl alkyl phosphine oxide surfactants (C 10-18 PO) containing decyl, dodecyl-, tetradecyl-, hexadecyl-, and octadecyl alkyl chains were implemented using the density functional theory (DFT) method to interpret the correlation between the inhibition efficiency and the molecular structure of the different inhibitors in formation water. The global quantities including: highest occupied molecular orbital energy (HOMO), lowest unoccupied molecular orbital energy (LUMO), energy gap (ΔE), dipole moment (μ), total energy (TE), ionization potential (I), electron affinity (A), electronegativity (χ), chemical potential (π), global hardness (η), global softness (σ), global electrophilicity (ω), polarizabilities <α> and fraction of electrons transferred (ΔN) were calculated for the different inhibitors in formation water. The dependence of surface activities of the nonionic surfactants on the alkyl chain length was studied in distilled water. The surface activities and surface parameters of the studied surfactants were described using: surface tension and interfacial tension measurements. The determined surface parameters of the studied surfactants were surface tension, critical micelle concentration, effectiveness, efficiency, maximum surface excess and minimum surface area at 25 °C. The thermodynamic evaluation of the surfactants was performed by calculating the standard free energies of micellization and adsorption. The structure-corrosion inhibition performance was estimated using potentiodynamic polarization, electrochemical impedance measurements and quantum chemical studies at 25 °C in true sample formation water.