Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid

Quantum chemical calculations were performed on ten thio compounds using semi-empirical method PM3 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO–HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (ΔN) were calculated and discussed. A relationship between the corrosion inhibition efficiency and several quantum parameters was established with coefficient correlation (R²) of 0.8894.     

Microwave assisted hydrothermal synthesis of engineered cerium oxide nanopowders

Cerium oxide nanopowders have been prepared via microwave assisted hydrothermal technique in the presence of different amounts of poly vinyl pyrrolidone (PVP). The prepared nanopowders were characterized using XRD, TEM and SAED. The results showed that the particle size of the ceria nanopowders was decreased with the increase of PVP amount. The prepared ceria has nanocrystalline cubic fluorite structure with high purity. The influence of PVP content on the densification behavior of CeO₂ was investigated by means of dilatometer and scanning electron microscopy (SEM). It was found that the increase of PVP amount reduced sintering temperature. The cold-pressed powders can be sintered to full density at temperatures starting from 1070 °C in just 10 min.     

Synthesis,Characterization, and Applications of Some New Trimeric‐Type Cationic Surfactants

In recent years, trimeric surfactants have created excitement in the surfactant field because of their properties, which have been found to be better than monomeric or dimeric homologues. Only a limited number of trimeric surfactants have been synthesized and studied so far, probably owing to the difficulty in synthesis. In this article, we synthesized some novel star‐shaped trimeric cationic surfactants based on the alkylation of the 3 hydroxyl groups of the phloroglucinol nuclei as a core (i.e., spacer) with 3 dodecyl or 3 octyl groups (as tails) for the surfactant. The chemical structures were confirmed by nuclear magnetic resonance, Fourier transform infrared, mass spectrometry, and elemental analysis; also the critical micelle concentration was determined by electrical conductivity measurements. These surfactants were used in the synthesis of mesoporous silica nanoparticles by the sol–gel method. The silica particles shape and size were determined using field emission scanning electron microscopy and high‐resolution transmission electron microscopy images. Furthermore, the corrosion inhibitor capability of these surfactants was investigated by monitoring the corrosion rate of iron sheets in 0.5 M hydrochloric acid in the presence and in the absence of different surfactants at 45°C based on the weight loss method. We have used cetyltrimethylammonium bromide (CTAB) as a positive control, the obtained results showed a high inhibition efficiency at very low concentrations, and the prepared trimeric surfactants exhibited a higher anticorrosion efficiency than the CTAB surfactants.     

Synthesis,Characterization and Immunological Evaluation of Self‐Adjuvanting Group A Streptococcal Vaccine Candidates Bearing Various Lipidic Adjuvanting Moieties

Four group A streptococcal glycolipopeptide vaccine candidates with different lipidic adjuvanting moieties were prepared and characterized. The immunogenicity of the compounds was evaluated by macrophage and dendritic cell uptake studies and by in vivo quantification of systemic IgG antibody by ELISA. Three of the candidates showed significant induction of the IgG response.     

Experimentally validated analytical modeling of diesel engine power and in-cylinder gas speed dynamics

Supercharged diesel engines are a key element in diesel powertrains that have been extensively modelled yet often without explainable mathematical trends. The present paper demonstrates the analytical modelling of in-cylinder gas speed dynamics and engine brake power. These analytical models provide explainable mathematical trends. In addition, they provide gear-shifting-based modeling because the model parameters can be adjusted to reflect different driving conditions without the need for gathering field data. An unprecedented sensitivity analysis was conducted on these developed models for simplifying them. They were validated using experimental data and the relative error of the developed model of the in-cylinder gas speed dynamics was 9.8%. The study demonstrates with 73% coefficient of determination that the average percentage of deviation of the simulated results from the corresponding field data on the engine brake power is 6.9%. The relative error of the developed model of the engine brake power is 7%. These values of relative error are an order of magnitude of deviation that is less than that of widely recognized models in the field of vehicle powertrain modeling such as the CMEM and GT-Power. These analytically developed models serve as widely valid models. Having addressed and corrected flaws in the corresponding models, such as the model of the in-cylinder gas speed dynamics presented in a key reference in this research area, these developed models can help in better analyzing and assessing the performance of diesel engines.

     

Performance of MWCNT/HDPE Nanocomposites at High Strain Rates

Performance of HDPE/MWCNT composite at high strain rate up to 10⁴ s^?1 was investigated in a split Hopkinson pressure bar. The results revealed that the incorporation of MWCNTs into HDPE can enhance the impact strength of HDPE. High strain rate impact has a significant influence on morphology, density, crystallinity and melting temperature of the composite. With increase in strain rate, the densities of both HDPE and HDPE/MWCNT composite decreased. The drop of the density of HDPE/MWCNT composite was quicker than that of HDPE density. This could be the reason that much more cracks were formed in the HDPE/MWCNT composite, which could result in high energy dissipation, during SHPB test. The corporation of MWCNTs did lead to the decrease in yield stress.

     

Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach

Metallohydrolases form a large group of enzymes that have fundamental importance in a broad range of biological functions. Among them, the purple acid phosphatases (PAPs) have gained attention due to their crucial role in the acquisition and use of phosphate by plants and also as a promising target for novel treatments of bone-related disorders and cancer. To date, no crystal structure of a mammalian PAP with drug-like molecules bound near the active site is available. Herein, we used a fragment-based design approach using structures of a mammalian PAP in complex with the Maybridge^TM fragment CC063346, the amino acid L-glutamine and the buffer molecule HEPES, as well as various solvent molecules to guide the design of highly potent and efficient mammalian PAP inhibitors. These inhibitors have improved aqueous solubility when compared to the clinically most promising PAP inhibitors available to date. Furthermore, drug-like fragments bound in newly discovered binding sites mapped out additional scaffolds for further inhibitor discovery, as well as scaffolds for the design of inhibitors with novel modes of action.     

Suppression of TRPV1/TRPM8/P2Y Nociceptors by Withametelin via Downregulating MAPK Signaling in Mouse Model of Vincristine-Induced Neuropathic Pain

Vincristine (VCR) is a widely used chemotherapy drug that induced peripheral painful neuropathy. Yet, it still lacks an ideal therapeutic strategy. The transient receptor potential (TRP) channels, purinergic receptor (P2Y), and mitogen-activated protein kinase (MAPK) signaling play a crucial role in the pathogenesis of neuropathic pain. Withametelin (WMT), a potential Phytosteroid isolated from datura innoxa, exhibits remarkable neuroprotective properties. The present investigation was designed to explore the effect of withametelin on VCR-induced neuropathic pain and its underlying molecular mechanism. Initially, the neuroprotective potential of WMT was confirmed against hydrogen peroxide (H₂O₂)-induced PC12 cells. To develop potential candidates for neuropathic pain treatment, a VCR-induced neuropathic pain model was established. Vincristine (75 μg/kg) was administered intraperitoneally (i.p.) for 10 consecutive days (day 1–10) for the induction of neuropathic pain. Gabapentin (GBP) (60 mg/kg, i.p.) and withametelin (0.1 and 1 mg/kg i.p.) treatments were given after the completion of VCR injection on the 11th day up to 21 days. The results revealed that WMT significantly reduced VCR-induced pain hypersensitivity, including mechanical allodynia, cold allodynia, and thermal hyperalgesia. It reversed the VCR-induced histopathological changes in the brain, spinal cord, and sciatic nerve. It inhibited VCR-induced changes in the biochemical composition of the myelin sheath of the sciatic nerve. It markedly downregulated the expression levels of TRPV1 (transient receptor potential vanilloid 1); TRPM8 (Transient receptor potential melastatin 8); and P2Y nociceptors and MAPKs signaling, including ERK (Extracellular Signal-Regulated Kinase), JNK (c-Jun N-terminal kinase), and p-38 in the spinal cord. It suppressed apoptosis by regulating Bax (Bcl2-associated X-protein), Bcl-2 (B-cell-lymphoma-2), and Caspase-3 expression. It considerably attenuated inflammatory cytokines, oxidative stress, and genotoxicity. This study suggests that WMT treatment suppressed vincristine-induced neuropathic pain by targeting the TRPV1/TRPM8/P2Y nociceptors and MAPK signaling.     

An apparatus for characterization and control of isolated muscle.

An apparatus for characterization and control of muscle tissue is presented. The apparatus is capable of providing generalized mechanical boundary conditions to muscle tissue, as well as implementing real-time feedback control via electrical stimulation. The system is intended to serve as an experimental platform for implementing a wide variety of muscle control and identification studies that will serve as fundamental investigations of muscle mechanics, energetics, functional electrical stimulation, and fatigue. In one illustration of the capabilities of the apparatus, pilot experimental results of muscle workloops against a finite-admittance passive load are presented, illustrating how richer boundary conditions may reveal interesting muscle behavior.