Exploring deep insights into the interaction mechanism of a quinazoline derivative with mild steel in HCl: electrochemical,DFT, and molecular dynamic simulation studies

A novel quinazoline derivative, 3-cyclopropyl-3,4-dihydroquinoline-2(1H)-One (CPHQ), was successfully designed and synthesized. Then, its corrosion inhibition behavior on carbon steel (CS) surface in 1.0?M HCl at different temperatures was investigated using chemical, electrochemical and theoretical techniques. The experiments confirmed that the studied inhibitor shows inhibition efficiency as high as 95% even at very low concentration of 5?×?10^?3 M. To ascertain the nature of adsorption of CPHQ molecules on CS surface, Langmuir adsorption isotherm model was best fitted. From potentiodynamic polarization (PDP) calculations, it was concluded that the CPHQ acted as a mixed type corrosion inhibitor. Electrochemical impedance spectroscopy (EIS) studies revealed that increase in CPHQ concentration, resulted in an increase in the polarization resistance with a simultaneous decrease in the double-layer capacitance values. PDP tests were also performed to understand the corrosion behavior of CS as a function of temperature without and with varying concentrations of CPHQ, at temperatures 303, 313, 323, and 333?K. It can be concluded that the corrosion inhibition effect was dependent on the concentration of the inhibitor and the solution temperature. In order to understand the basic insights of the action mode of CPHQ molecules, Density Functional Theory (DFT) method, and Molecular Dynamic (MD) simulations were also employed on the optimized structure of CPHQ.     

In vivo study of hybrid biomaterial scaffold bioactive glass–chitosan after incorporation of Ciprofloxacin

The present study aimed to evaluate the effect of bioactive glass as well as the presence of Ciprofloxacin drug (%Cip) into bioactive glass–chitosan composite on the in vivo behavior of these scaffolds. These scaffolds were implanted in the femoral condyl of an ovariectomized rat. The serum and organs (liver and kidney) of the under investigated rats were analyzed. Also the physicochemical properties of the prepared implants were assessed using Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) before and after implantation (at different periods of implantation). Biochemical and histological analyses of the under investigated rats proved the biocompatibility of the prepared scaffolds. The hydroxyapatite like layer was significantly precipitated on the surface of BG–CH scaffold than BG–CH–20Cip. In this same period, FT-IR of BG–CH shows complete disappearance of Si–O–Si. Their characteristics bands were replaced by P–O group arisen form bone apatite bands. Physicochemical results show progressive degradation of BG–CH and BG–CH–20Cip that occurred at the same time as replacement of the implant by an apatite layer. However, the bioresorbability and bioactivity of BG–CH are faster than those of BG–CH–20Cip. Therefore, the incorporation of the Ciprofloxacin in the BG–CH induces a retarding effect on the formation of the hydroxyapatite, and consequently on the ossification, without any side effects on the liver–kidney.     

On the stress state dependence of the twinning rate and work hardening in twinning-induced plasticity steels

The influence of the stress state on the twinning rate and work hardening is studied in the case of an Fe–Mn–C TWIP steel strained in uniaxial tension, simple shear and rolling. The resulting stress–strain responses exhibit marked differences. The twinning rate, number of activated twinning systems in each grain, twin thickness and transmission of twins across grain boundaries are dependent on the imposed stress state during straining. Relationships between twin features and macroscopic work hardening rate are established.     

On the decrepitation mechanism of MgNi and LaNi5-based electrodes studied by in situ acoustic emission

In situ monitoring of the pulverization of amorphous MgNi and crystalline LaNi₅-based alloys has been studied during their hydrogen charge by combining acoustic emission and electrochemical measurements. In both alloys, two classes of acoustic signals with specific temporal and energetic characteristics were detected during their charge: a P1 class related to the particle cracking and a P2 class due to the release of H₂ bubbles. By comparing the P1 activity on both materials as a function of the charge input, it was shown that the pulverization phenomenon becomes significant at a much lower charge input for the LaNi₅-based electrode (∼5-25 mAh g⁻¹) than for the MgNi electrode (∼365 mAh g⁻¹), reflecting the fact that the mechanism responsible of their decrepitation is not similar. Indeed, it was demonstrated that the cracking of the amorphous and porous MgNi material is mainly induced by the hydrogen evolution reaction whereas for the crystalline and denser LaNi₅-based material, the α-β lattice expansion is responsible of its decrepitation. It was also shown that the particle size and the charge current density have a major impact on the MgNi decrepitation. The correlation between the MgNi particle cracking and the discharge capacity decay with cycling was established.     

Chitosan effects on glass matrices evaluated by biomaterial. MAS-NMR and biological investigations

Bioactive glass 46S6 and biodegradable therapeutic polymer (Chitosan: CH) have been elaborated to form 46S6-CH composite by freeze-drying process. The kinetics of chemical reactivity and bioactivity at the surface were investigated by using physicochemical techniques, particularly solid-state MAS-NMR. Immortalized cell line used to construct multicellular spheroids was employed as three-dimensional (3D) cell cultures for in vitro studies. Obtained results showed a novel structure of the composite; the chemical treatment (ultrasound, magnetic stirring, freeze drying process and lyophilization) led the bioactive glass particles to be loaded in the chitosan-based materials. ²⁹Si and ³¹P MAS-NMR results showed the emergence of two new species, Q _Si ³ (OH) and Q _Si ⁴ , which are characteristic of the vitreous network dissolution in simulated body fluid (SBF). MAS-NMR also confirmed the formation of amorphous calcium phosphate (ACP) at the surface of the initial 46S6-CH. Three-dimensional (3D) cell cultures highlighted the effect of chitosan, where the cell viability reached up to 78% in 46S6-CH composite and up to 67% in 46S6. The association of (CH) and bioactive glass (BG) matrix promotes a highly significant bioactivity, demonstrating surface bone formation and satisfactory behavior in biological environment.     

Sprayed CeO2 thin films for electrochromic applications

Cerium dioxide (CeO₂) thin films were prepared by spray pyrolysis using hydrated cerium chloride (CeCl₃·7H₂O) as source compound. The films prepared at substrate temperatures below 300°C were amorphous, while those prepared at optimal conditions (T_s=500°C,s=5 ml/min) were polycrystalline, cubic in structure, preferentially oriented along the (2 0 0) direction and exhibited a transmittance value greater than 80% in the visible range. The cyclic voltammetry study showed that films of CeO₂ deposited on ITO pre-coated glass substrates were capable of charge insertion/extraction when immersed in an electrolyte of propylene carbonate with 1 M LiClO₄.These films also remained fully transparent after Li+ intercalation/deintercalation.     

Monitoring pitting corrosion of AISI 316L austenitic stainless steel by acoustic emission technique: Choice of representative acoustic parameters

This experimental work was aimed at investigating the monitoring of pitting corrosion by the acoustic emission (AE) technique, for pits developed by potentiostatic or galvanostatic polarization on two types of 316L austenitic stainless steels, in a 3% NaCl solution acidified to pH 2. The study of the evolution of AE global activity during the test showed the existence of a time delay before pits became emissive. This time delay and the AE events number rate measured during the propagation step of the pits are closely correlated with the sensitivity of the material towards pitting and with the polarization procedure. Moreover, the evolution of cumulative % of AE signals number versus selected acoustic parameters shows that rise time and counts number of signals appear to be discriminating acoustic parameters for monitoring pitting corrosion of austenitic stainless steels by acoustic emission technique in our experimental conditions, whatever the polarization procedure and the type of tested steel.     

Use of methanol and oxygen in promoting the destruction of deca-chlorobiphenyl in supercritical water

The destruction of the well-known PCB, deca-chlorobiphenyl (10-CB), by oxidation and methanolysis in supercritical water (SCW), has been studied in a micro-reactor hydrothermal diamond-anvil cell (DAC, 50 nL) and in larger batch reactors (6 mL). The DAC was coupled to optical and infrared microscopes. In the DAC experiments, 10-CB proved to be stable under pyrolytic conditions, whereas in water, it was hydrolyzed and actually dissolved at temperatures above 475 °C. When partial oxygen was added to the 10-CB/water system, the solubility of 10-CB increased slightly as compared to the pure water experiments, and 10-CB was further decomposed by oxidation. The addition of methanol resulted in further decomposition by methanolysis, as confirmed by FT-IR spectroscopy, and lowered the dissolution temperature to 419 °C. Both oxygen and methanol (25 vol.%) were then used to destroy 10-CB in batch reactors, in which the supercritical water experiments permitted a detailed study of the reaction products of the 10-CB destruction. In the absence of methanol, more than 12 intermediate products were detected by GC-MS, and 99.2% of the 10-CB was destroyed in the presence of 225% excess oxygen at 450 °C within 20 min. When methanol was used in the absence of any excess oxygen, a destruction rate of 100% was achieved at 450 °C within 10 min and only three intermediate products were detected. The enhanced destruction of 10-CB in the presence of methanol is attributed to the homogenous reaction conditions employed and the generation of free radicals.     

Detection and identification of concrete cracking during corrosion of reinforced concrete by acoustic emission coupled to the electrochemical techniques

The tenacious oxide passive film, which is formed on the surface of embedded reinforcing steel under high alkaline condition of concrete, protects the steel against corrosion. However, the condition of passivity may be destroyed, due to processes such as leaking out of fluids from concrete, atmospheric carbonation or through the uptake of chloride ions. Passive steel reinforcing corrosion induced by chloride is a well-known problem, especially where chloride-containing admixtures or chloride contaminated aggregate are incorporated into the concrete. The objective of this work is on one hand to study the effect of chloride ions on passivity breakdown of steel, respectively, in simulated concrete pore solution (SCP) and in concrete reinforcement, and on the other hand to reproduce the carbonation phenomena by applying to the concrete samples a heating–cooling cycles. In this context, the acoustic emission coupled to the electrochemical techniques (potentiodynamic and electrochemical impedance spectroscopy (EIS)) are used.

The results show clearly that [Cl⁻]/[OH⁻] ratio of 0.6 is the critical threshold where the depassivation set-up can be initiated. In addition, the carbonation process is very aggressive with chloride ions and shows a perfect correlation with acoustic emission evolution.

A physical model of the reinforcement/electrolyte interface is proposed to describe the behavior of the reinforcement against corrosion in chloride solution.