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Background: Previous estimates on future socioeconomic costs of dementia in China are inconsistent, and the main drivers of these costs are unclear. Objective: This study projected future socioeconomic costs (healthcare, formal social care, and informal care costs) and value of quality adjusted life years (QALYs) lost to dementia in China and assessed drivers of socioeconomic costs. Methods: Based on our prior projection on dementia cases to 2050 by a Markov model, we forecasted future socioeconomic costs and the value of QALYs from a societal perspective, utilizing the China Health and Retirement Longitudinal Study and the Chinese Longitudinal Healthy Longevity Survey. In our main analysis, dementia incidence increased by 2.9% annually, while sensitivity analyses considered a flat or 1.0% annual decrease in the temporal trend of dementia incidence. Furthermore, we decomposed socioeconomic costs changes (2018 US$) into population growth, population aging, dementia prevalence and average socioeconomic costs per case. Results: The annual socioeconomic costs and value of QALYs lost to dementia will reach $1,233 billion and $702 billion by 2050. If dementia incidence stays constant or decreases by 1.0% annually, the costs and QALYs would respectively decrease by 34% or 43% in 2050. Informal care is currently, and projected to remain, the largest share of socioeconomic costs. Population aging and rising dementia prevalence will mainly drive the growth in socioeconomic costs through 2050. Conclusions: Dementia casts an increasingly large economic burden on Chinese society, mainly driven by fast aging population and growing dementia prevalence. [ABSTRACT FROM AUTHOR]

AbstractIn this study, a novel epoxy resin called tetraglycidyl ether of methyl-α-D-mannopyranoside (TGEMM) was synthesized and investigated for its potential used as a corrosion inhibitor for mild steel in a 1.0 M hydrochloric acid (HCl) solution. The main goal was to evaluate the corrosion inhibition properties of TGEMM using various techniques. The methods used in this research included potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), temperature effect, scanning electron microscopy, energy dispersive X-ray spectroscopy, atomic force microscopy and contact angle measurement. These techniques were chosen to comprehensively assess the corrosion inhibition performance of TGEMM on MS. In this context, the structure of the newly synthesized TGEMM epoxy resin was identified and confirmed using Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (NMR). The results obtained from the experiments demonstrated that, at a lower concentration of 10−3 M, TGEMM demonstrated a high inhibitory efficacy of 91.49%, assessed via electrochemical impedance spectroscopy (EIS), and 93.84%, measured via potentiodynamic polarization (PDP), in a 1.0 M hydrochloric acid solution. The PDP data indicated that the TGEMM epoxy resin acted as an anodic inhibitor in the acidic environment. In addition to gain insights into the interaction mechanism and adsorption mode, DFT and MD simulations were conducted, revealing valuable information about the interaction of TGEMM with the mild steel surface. [ABSTRACT FROM AUTHOR]

Amongst the various water pollutants, heavy metal ions require special attention because of their toxic nature and effects on humans and the environment. Preserving natural resources will have positive impacts on living conditions by reducing diseases and water treatment by nanotechnology is effective in solving this problem owing to the properties of nanomaterials. In this study, a goethite nanoparticle was prepared by hydrothermal method, while ZnO/goethite nanocomposite by co-precipitation was developed. The nanoparticles were characterized using Scanning Electron Microscopy (SEM), X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Transform Electron Microscopy (TEM), Thermogravimetric Differential Thermal Analysis (TGA-DTA), Dynamic Light Scattering (DLS), and Breunner-Emmet-Teller (BET) surface area analysis. The adsorption of Cd(II)-Pb(II) and Cd(II)-Pb(II)-Ni(II) ions systems on ZnO/goethite nanocomposite was investigated in a batch mode. The findings of the study showed that nanoparticles ZnO/goethite composite were mixed of spherical and rod-like shapes. The BET results revealed average particle sizes of 41.11 nm for nanoparticles for ZnO/goethite while TGA/DTA confirmed the stability of the adsorbents. The optimum adsorption capacities of the nanocomposite for Pb(II), Cd(II), and Ni(II) ions from the Pb-Cd-Ni ternary system were 415.5, 195.3, and 87.13 mg g−1, respectively. The adsorption isotherm data fitted well with the Langmuir isotherm model. The study concluded that the nanoparticle adsorbents are efficient for the remediation of toxic pollutants and are, therefore, recommended for wastewater treatment. [ABSTRACT FROM AUTHOR]

Abstract Aqueous S[IV] species (HSO3−, SO32−) derived from volcanogenic atmospheric SO2 are important to planetary habitability through their roles in proposed origins‐of‐life chemistry and influence on atmospheric sulfur haze formation, but the early cycling of S[IV] is poorly understood. Here, we combine new laboratory constraints on S[IV] disproportionation kinetics with a novel aqueous photochemistry model to estimate the concentrations of S[IV] in natural waters on prebiotic Earth. We show that S[IV] disproportionation is slow in pH ≥ 7 waters, with timescale T ≥ 1 year at room temperature, meaning that S[IV] was present in prebiotic natural waters. However, we also show that photolysis of S[IV] by UV light on prebiotic Earth limited [S[IV]]

To investigate the knowledge and perceptions of physicians on the role of modeling studies in asthma, using a modified Delphi procedure. Group opinions among a panel of respiratory experts were obtained using two online questionnaires and a virtual scientific workshop. A consensus was pre-defined as agreement by >75% of participants. From 26 experts who agreed to participate, 22 completed both surveys. At the end of the process, the panel rated their own understanding of modeling as good (77%) but that among physicians in general as poor (77%). Participants agreed that data from modeling studies should be used, at least sometimes, to inform treatment guidelines (91%) and could be useful for guiding clinical decisions (100%). Perceived barriers to using modeling studies were 'A lack of understanding' (81%) and 'A lack of standardized methodology' (82%). Based on data from two modeling studies, no consensus was reached on physicians recommending regular inhaled corticosteroids (ICS) versus as-needed therapy for patients with mild asthma, whereas 77% agreed that they would recommend regular ICS over maintenance and reliever therapy for ≥80% of their patients with moderate asthma. No consensus was reached on the value of modeling data in relation to empirical data. There is overall support among respiratory experts for the usefulness of modeling data to guide asthma treatment guidelines and clinical decision making. More publications on modeling data using robust models and accessible terminology will aid the understanding of physicians in general and help clarify the evidence-based value of modeling studies. [ABSTRACT FROM AUTHOR]

The relative cryoprotective effects of flaxseed protein hydrolysate and pectin in comparison with conventional cryoprotectant (sucrose + sorbitol + sodium tripolyphosphates) on stabilization of proteins in surimi of Capoor (Cyprinus carpio) were investigated during freezing (−20°C for 4 months) and chilling storage (4°C for 10 days). Although pectin caused to improve water‐holding capacity (27.8%; 4°C and 21.5%; −20°C) on account of highly more inhibitory impact on the ice crystals growth, the protein denaturation may have occurred. It can be related to higher reduction in the amount of salt extractable protein (%) and the immeasurable value of thiol group in surimi formulation containing pectin compared with other cryoprotectants. The results of modeling surimi samples showed that salt extractable protein and sulfhydryl content were in good agreement with the first‐order reaction model at −20°C and second‐order kinetic model at 4°C. In comparison with other samples, samples treated with flaxseed protein showed the lowest reaction rate constant during chilled and frozen storage. The results confirmed that flaxseed protein with no sweetness and considerable caloric value had a cryoprotective effect similar to sucrose + sorbitol + polyphosphate and even better. [ABSTRACT FROM AUTHOR]

A Sodium-cooled Fast Reactor (SFR) is one of the optimized candidates in Generation IV nuclear reactor systems, but safety is an essential issue for SFR development and application. Most knowledge was accumulated through SFR safety investigations, especially for Core Disruptive Accidents (CDAs). During the CDA of SFRs, the molten materials in the core region are likely to discharge into subcooled sodium and form a debris bed on the lower region of the reactor vessel. Noticing that elaboration on the characteristics and mechanisms of Debris Bed Formation (DBF) behavior should be essential for the subsequent analysis of debris bed coolability and accident progression through various experimental and modeling studies, much knowledge was obtained during the past decades. Motivated to promote future investigations on CDAs of SFRs, the previous experiments and modeling studies on DBF behavior are systematically reviewed and discussed in this paper. The experimental results showed that the flow-regime and accumulated-bed characteristics during DBF were influenced by varying parameters and realistic conditions. Through the modeling studies, several empirical models were proposed for predicting the flow regime and accumulated-bed characteristics in DBF. In addition, to promote further development of research, the future prospects concerning DBF behavior are also described. [ABSTRACT FROM AUTHOR]

Public health and social measures (PHSM) have been central to the COVID‐19 response. Consequently, there has been much pressure on decision‐makers to make evidence‐informed decisions and on researchers to synthesize the evidence regarding these measures. This article describes our experiences, responses and lessons learnt regarding key challenges when planning and conducting rapid reviews of PHSM during the COVID‐19 pandemic. Stakeholder consultations and scoping reviews to obtain an overview of the evidence inform the scope of reviews that are policy‐relevant and feasible. Multiple complementary reviews serve to examine the benefits and harms of PHSM across different populations and contexts. Conceiving reviews of effectiveness as adaptable living reviews helps to respond to evolving evidence needs and an expanding evidence base. An appropriately skilled review team and good planning, coordination and communication ensures smooth and rigorous processes and efficient use of resources. Scientific rigor, the practical implications of PHSM‐related complexity and likely time savings should be carefully weighed in deciding on methodological shortcuts. Making the best possible use of modeling studies represents a particular challenge, and methods should be carefully chosen, piloted and implemented. Our experience raises questions regarding the nature of rapid reviews and regarding how different types of evidence should be considered in making decisions about PHSM during a global pandemic. We highlight the need for readily available protocols for conducting studies on the effectiveness, unintended consequences and implementation of PHSM in a timely manner, as well as the need for rapid review standards tailored to "rapid" versus "emergency" mode reviewing. [ABSTRACT FROM AUTHOR]

Organic acids can severely corrode metals, despite rarely reaching particularly low pH values. The mechanisms underlying the corrosion process in the presence of organic acids can be different and more complex with respect to the ones in the presence of strong acids. Since organic acids are commonly found in several industrial environments, they pose a serious threat that needs to be carefully addressed and investigated. Throughout the years, many research efforts have been put towards predictive modeling of corrosion. The Tafel-Piontelli model aims at becoming a universal and versatile model for acidic corrosion, able to adapt to different situations and predict corrosion rates of active metals exposed to all kinds of acidic environments. The model foundations are grounded in the principles of the corrosion process, regulated by the Tafel law. The efficacy of the model was tested on carbon steel samples immersed in solutions of weak acids with increasing proticity — formic, azelaic, and citric acid — at temperatures ranging from 20°C to 60°C and pH values from 3 to 4. The validation analysis was conducted using two primary tests: mass loss tests to assess corrosion rates and potentiodynamic polarization tests to determine the kinetic parameters of the cathodic and anodic reactions involved in the corrosion process. The results from the experiments are promising, confirming and extending the predictive capabilities of the model to the case of organic acids. These findings have broad implications for improving safety and durability in industrial applications where organic acids are prevalent, highlighting the model's potential to significantly enhance preventive strategies and material selection. • Mechanistic model for the prediction of the corrosion rate of metals in weak acids • Tests performed on carbon steel in monoprotic, diprotic and triprotic organic acids • Mass loss tests used to evaluate the corrosion rate at different pH and temperature • Potentiodynamic polarization tests used to validate the kinetic parameters of the model • Promising fit in the entire temperature (20°C-60°C) and pH (3−4) range considered [ABSTRACT FROM AUTHOR]

A comprehensive device performance optimization of perovskite solar cells (PSCs) having the device configurations FTO/IGZO/CsSn0.5Ge0.5I3/CuO/Au, FTO/IGZO/Cs4CuSb2Cl12/CuO/Au, and FTO/IGZO/Cs3Bi2I9/CuO/Au containing the single, double, and ternary perovskites CsSn0.5Ge0.5I3, Cs4CuSb2Cl12, and Cs3Bi2I9, respectively, is done utilizing the SCAPS 1D tool. The bandgap tuning of the perovskite layers and the work function optimization of the rear‐contact metals for the chosen device designs provide an enhanced power conversion efficiency of 23.15%, 17.39%, and 9.75% for the solar cell architecture with the light‐captivating layers CsSn0.5Ge0.5I3, Cs4CuSb2Cl12, and Cs3Bi2I9, respectively. Herein, it is identified the variation of electron affinity of the perovskite layer for the aforementioned device configurations does not produce any significant enhancement in the output parameters of the simulated configurations. [ABSTRACT FROM AUTHOR]

A new series of cyanoacrylamides incorporating sulphamethoxazol were prepared and confirmed by different spectral tools. Anticancer screening of the new compounds was done against three different types of carcinoma cell lines involving (A549, HCT116, and MDA) using MTT assay. Compound 7 among all tested derivatives achieved the best cytotoxic effect against all tested carcinoma cell lines. HCT116 revealed the best sensitivity and cytotoxic activity toward compound 7 relative to 5-FU. The target compound offered less toxic effect when tested on normal melanocytes (HFB4). Simulation modeling studies revealed strong binding affinity toward the following domains (1dls, 2c6o, and 2wgj) and moderate binding modes toward (3eyl, 4kmp, 2w3l, and 5lab) domains with different binding energy scores. Gene expression profile outlined that caspase-3, BAX, and P53 genes were strongly upregulated relative to their control, while BCL2, MMP1, and CDK2 were effectively down regulated assuming the activation of the apoptotic pathway. Flow cytometry technique revealed that compound 7 stimulated cell cycle arrests at the G2/M phase. Other extensive molecular diagnostic tools were utilized in this report as ELISA, DPA, SEM, and TEM assays which confirmed that our target novel compound 7 was a very promising and interesting chemotherapeutic agent with less toxic effect. Also, authors herein suggested that additional sulphamethoxazole linked to 3-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)acrylonitrile in compound 7 was responsible for its promising cytotoxic activity against colorectal carcinoma cell line.

Corrosion is an important problem that engineers and scientists must overcome to avoid the collapse of structures, chemical processing plants, and metallic objects, which can lead to not only economic loss but also environmental and human losses. One of the simplest and most widely used methods to quantify corrosion rates (CRs) is the immersion test. The usual approach that has been used to date, to quantify the CR by this method, is to assume that the initial surface area of the corroding object remains constant over time. It is shown that such approximations underestimate the true CR and that they may lead to significant errors. A formula to calculate the CR considering changes in the area is presented in this work. The formula herein can be used to accurately quantify the CR by the immersion test and improve the quality of experimental data and the analysis and modeling of corrosion phenomena.

Subduction initiation induced by a hot and buoyant mantle plume head is unique among proposed subduction initiation mechanisms because it does not require pre-existing weak zones or other forces for lithospheric collapse. Since recognition of the first evidence of subduction nucleation induced by a mantle plume in the Late Cretaceous Caribbean realm, the number of studies focusing on other natural examples has grown. Here, we review numerical and physical modeling and geological-geochemical studies which have been carried out thus far to investigate onset of a new subduction zone caused by impingement of a mantle plume head. As geological-geochemical data suggests that plume-lithosphere interactions have long been important - spanning from the Archean to the present - modeling studies provide valuable information on the spatial and temporal variations in lithospheric deformation induced by these interactions. Numerical and physical modeling studies, ranging from regional to global scales, illustrate the key role of plume buoyancy, lithospheric strength and magmatic weakening above the plume head on plume-lithosphere interactions. Lithospheric/crustal heterogeneities, pre-existing lithospheric weak zones and external compressional/extensional forces may also change the deformation regime caused by plume-lithosphere interaction.

A new series of cyanoacrylamides incorporating sulphamethoxazol were prepared and confirmed by different spectral tools. Anticancer screening of the new compounds was done against three different types of carcinoma cell lines involving (A 549 , HCT 116 , and MDA) using MTT assay. Compound 7 among all tested derivatives achieved the best cytotoxic effect against all tested carcinoma cell lines. HCT 116 revealed the best sensitivity and cytotoxic activity toward compound 7 relative to 5-FU. The target compound offered less toxic effect when tested on normal melanocytes (HFB4). Simulation modeling studies revealed strong binding affinity toward the following domains (1dls, 2c6o, and 2wgj) and moderate binding modes toward (3eyl, 4kmp, 2w3l, and 5lab) domains with different binding energy scores. Gene expression profile outlined that caspase-3, BAX, and P53 genes were strongly upregulated relative to their control, while BCL2, MMP1, and CDK2 were effectively down regulated assuming the activation of the apoptotic pathway. Flow cytometry technique revealed that compound 7 stimulated cell cycle arrests at the G2/M phase. Other extensive molecular diagnostic tools were utilized in this report as ELISA, DPA, SEM, and TEM assays which confirmed that our target novel compound 7 was a very promising and interesting chemotherapeutic agent with less toxic effect. Also, authors herein suggested that additional sulphamethoxazole linked to 3-(1-phenyl-3-(thiophen-2-yl)-1 H -pyrazol-4-yl)acrylonitrile in compound 7 was responsible for its promising cytotoxic activity against colorectal carcinoma cell line. [ABSTRACT FROM AUTHOR]

Preparation, characterization and application of protective phosphonic acid monolayers formed by 1-Aminohexyl phosphonic acid (AHP), 1,4-butanediphosphonic acid (BDPA), 1-amino-1,3-dimethylbutyl phosphonic acid (ADBP) on copper surface as anticorrosive self-assembled molecular monolayers (SAMs) have been investigated by atomic force microscopy (AFM) analysis, electrochemical impedance spectroscopy (EIS) and in situ electrochemical quartz crystal microbalance (EQCM) techniques. Film formation and growth were monitored by EQCM and the step-by-step construction of monolayer was investigated through measurement of the frequency change, which corresponds to mass change due to the adsorption of molecules. Observed increase in electrode mass suggests that SAMs formed on copper surface by the adsorption of phosphonic acids. Results clearly demonstrate that adsorbed amounts of phosphonic acids were strongly influenced by immersion time and molecular structure. Quantum chemical calculations were performed by semi-empirical PM6 method, in order to explain the relationship between molecular structure and adsorption mechanism. Quantum chemical parameters of phosphonic acids propound that adsorption of molecules on copper surface has a chemical mechanism. Corrosion protection ability of SAMs against the acidic corrosion of copper has been evaluated in 0.1 M H2SO4 solution. It was found that phosphonic acid SAMs act as protective barrier and the protection efficiencies increased in the following order: AHP/Cu > BDPA/Cu > ADBP/Cu. [ABSTRACT FROM AUTHOR]

• Cumulative confirmed cases in China were well fitted with Boltzmann function. • Potential total numbers of confirmed cases in different regions were estimated. • Key dates indicating minimal daily number of new confirmed cases were estimated. • Cumulative confirmed cases of 2003 SARS-CoV were well fitted to Boltzmann function. • The Boltzmann function was, for the first time, applied to epidemic analysis. [ABSTRACT FROM AUTHOR]

Corrosion inhibition mechanism of six 2-amino-5-alkyl-1,3,4-thiadiazole compounds, for metal surface corrosion was studied by combining quantum chemistry, molecular mechanics and molecular dynamics simulation methods. Molecular reactivity parameters such as E HOMO , E LUMO , Fukui index were obtained and revealed that the change in alkyl chain length has little influence on the reactivity of thiadiazole inhibitor molecules. Molecular mechanics calculation results show that the molecule with elongated alkyl chain could form self-assembled membrane with higher stability and coverage rate to prevent the diffusion of corrosive substances to metal surface. Molecular dynamics simulation revealed the -equilibrium adsorption behavior of these thiadiazole molecules on metal surface and the calculated results were in agreement with the experimentally determined inhibition efficiencies. Computational investigation on the corrosion inhibition performance of six thiadiazole derivatives. Quantum chemistry calculation, molecular mechanics and molecular dynamics simulation were combined. There is a good correlation between the combined approach with experimentally determined inhibition efficiency. [ABSTRACT FROM AUTHOR]

Ozone exposure is associated with negative health impacts, including premature mortality. Observations and modeling studies demonstrate that emissions from one continent influence ozone air quality over other continents. We estimate the premature mortalities avoided from surface ozone decreases obtained via combined 20% reductions of anthropogenic nitrogen oxide, nonmethane volatile organic compound, and carbon monoxide emissions in North America (NA), East Asia (EA), South Asia (SA), and Europe (EU). We use estimates of ozone responses to these emission changes from several atmospheric chemical transport models combined with a health impact function. Foreign emission reductions contribute approximately 30%, 30%, 20%, and >50% of the mortalities avoided by reducing precursor emissions in all regions together in NA, EA, SA, and EU, respectively. Reducing emissions in NA and EU avoids more mortalities outside the source region than within, owing in part to larger populations in foreign regions. Lowering the global methane abundance by 20% reduces mortality most in SA, followed by EU, EA, and NA. For some source−receptor pairs, there is greater uncertainty in our estimated avoided mortalities associated with the modeled ozone responses to emission changes than with the health impact function parameters.

• New benzimidazole hybrids were synthesized as promising anticancer agents. • Compounds 18 and 19 were the most active anticancer agents, with IC 50 range of 5.16–20.35 µM. • TopoII inhibition was tested, compound 18 was found to be the best inhibitor. • Compound 18 showed cell cycle arrest at G1-phase, increasing in the total apoptosis by 72 folds and decreasing in TF-DNA binding in MCF-7 cells. • Molecular docking studies and lipinski's rule were conducted. Two series of new benzimidazole derivatives were designed and synthesized. The antiproliferative activity of the new derivatives was screened against five human cancer cell lines namely; HepG-2, MCF-7, PC-3, HCT-116 and Hela. Relative to Doxorubicin (IC 50 = 6.72 µM), compounds 18 and 19 showed broad spectrum anticancer effect against all the tested cancer cell lines, with IC 50 range of 5.16–20.35 µM, however they were safe to WI-38 normal cells with IC 50 of 32.61 µM and 50.62 µM, respectively. Inspection of human TopoII inhibitory activity disclosed that compound 18 was the most potent (IC 50 = 6.9 µM) compared to Staurosporine (IC 50 = 4.64 µM). Further mechanistic studies implied that compound 18 triggered the apoptotic death of MCF-7 cells via decreasing Bcl-2, activating caspases 8 and 9, and increasing the accumulation of ROS. In addition, it caused cell cycle arrest at the G1-phase and lowered the binding activity of transcription factors' protein to DNA. The biological results were assisted by molecular modeling studies. The physicochemical parameters of compounds 18 and 19 conferred convenient drug-like properties. [Display omitted] [ABSTRACT FROM AUTHOR]

• Novel evaluations of stability based on DFT for adlayer hydroxides are presented. • Galvanic corrosion on B2 matrix is due to the lower stability of adlayer hydroxide. • The quality of Cr rich hydroxide dominates the corrosion behavior around E corr. • The stable i pass is related to lower ksp values of Co(OH) 3 , Fe(OH) 3 , and Cr(OH) 3. • The annealing enhances the uniformity and corrosion resistance of passive film. This work investigates the corrosion mechanism of annealed equiatomic AlCoCrFeNi tri-phase alloy in 0.5 M H 2 SO 4 aerated aqueous solution. Experimental results indicate that the B2 matrix is preferentially corroded away while grain-boundary FCC and labyrinth-like BCC endure, consistent with the tendency of formation energy for monolayer hydroxide on the (001) plane of three phases calculated by the first principle based on density function theory. Furthermore, the stable passive current density is related to lower k sp values of Co(OH) 3 , Fe(OH) 3 , and Cr(OH) 3 , while the annealing effect on enhancing corrosion resistance is owing to the more uniformity of passive hydroxide film. [ABSTRACT FROM AUTHOR]

The following parameters have been used to estimate the reliability of predicted first-year corrosion losses of carbon steel and zinc (): the standard determination coefficient according to ASTM G 16; statistical indicators such as SMAPE and MAPE; generalized determination coefficients; confidence angle. The experimental data on corrosion losses of carbon steel and zinc () and the atmosphere corrosivity parameters were taken from the UN/ECE international program and Russian program. The values were calculated using various dose-response functions. It is not recommended to use the standard determination coefficient in the y = x = coordinates. [ABSTRACT FROM AUTHOR]

Abstract Chloride-induced corrosion of steel reinforcement in concrete is one of the major causes for deterioration of reinforced concrete (RC) structures. Currently, there are only a limited number of coupled 3D chemo-hygro-thermo-mechanical models capable to realistically simulate corrosion process in cracked concrete. Especially moisture behavior coupled with transport of corrosion products in cracked concrete and its effect on the corrosion induced damage has not been addressed so far. In the present paper experiments performed on concrete cylinders under accelerated conditions are presented and discussed. The experiments are simulated using recently developed chemo-hygro-thermo-mechanical model. Based on the experimental results the model is verified and calibrated with respect to the parameters that are responsible for transport of rust through pores and cracks of concrete. Highlights • Experimental and numerical study of transport of corrosion products through pores and cracks of concrete • Modeling of chloride-induced corrosion of steel reinforcement in concrete: coupled chemo-hygro-thermo-mechanical model for concrete • Calibration of the model with respect to the transport of corrosion products through pores and cracks of concrete • Influence of the transport of corrosion products on the corrosion induced damage of concrete. [ABSTRACT FROM AUTHOR]

The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. Here, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The calculated limiting potentials are in reasonable agreement with passivation potentials observed via experiment. [ABSTRACT FROM AUTHOR]

A key challenge in origins‐of‐life studies is estimating the abundances of species relevant to the chemical pathways proposed to have contributed to the emergence of life on early Earth. Dissolved nitrogen oxide anions (NOX−), in particular nitrate (NO3−) and nitrite (NO2−), have been invoked in diverse origins‐of‐life chemistry, from the oligomerization of RNA to the emergence of protometabolism. Recent work has calculated the supply of NOX− from the prebiotic atmosphere to the ocean and reported steady state [ NOX−] to be high across all plausible parameter space. These findings rest on the assumption that NOX− is stable in natural waters unless processed at a hydrothermal vent. Here, we show that NOX− is unstable in the reducing environment of early Earth. Sinks due to ultraviolet photolysis and reactions with reduced iron (Fe2+) suppress [ NOX−] by several orders of magnitude relative to past predictions. For pH = 6.5–8 and T = 0–50 °C, we find that it is most probable that [ NOX−]  <1μM in the prebiotic ocean. On the other hand, prebiotic ponds with favorable drainage characteristics may have sustained [ NOX−]  ≥1μM. As on modern Earth, most NOX− on prebiotic Earth should have been present as NO3−, due to its much greater stability. These findings inform the kind of prebiotic chemistries that would have been possible on early Earth. We discuss the implications for proposed prebiotic chemistries and highlight the need for further studies of NOX− kinetics to reduce the considerable uncertainties in predicting [ NOX−] on early Earth. Key Points: Nitrate and nitrite (NOX−) are relevant to prebiotic chemistry; past work has argued these molecules were abundant in the early oceanFe2+ and UV suppress [ NOX−] to much lower concentrations than previously thought in the ocean; [ NOX−] could have been higher in pondsMost NOX− should have been nitrate; prebiotic chemistries that use nitrate are more plausible than those that use nitrite [ABSTRACT FROM AUTHOR]

Abstract Minimization of corrosion loss or corrosion-related loss is highly desirable for enhancing the tribo-corrosion resistance of physical vapor deposition (PVD) hard coatings. Various tribo-corrosion tests against Al 2 O 3 counterparts combined with microscopic examinations, were used to study the tribo-corrosion behaviors of three typical kinds of magnetron sputtered CrSiN coatings. The dense and columnar coating exhibited superior tribo-corrosion resistance, with a lowest specific tribo-corrosion rate of 6 × 10−16 m3/N m and a lowest friction coefficient of ~0.14, where the dominant mechanism was considered as a layer-by-layer mechanical removal and the chemical corrosion was inappreciable. The porous and columnar coating failed for its poor intrinsic corrosion resistance. For the almost column-free coating, brittle fracture leaded to an increase of the corrosion component in the material wear, despite that the coating had the best intrinsic corrosion resistance. The comparison studies demonstrated that the dominant factors of the tribo-corrosion resistance are more complicated than purely mechanical wear or purely chemical corrosion; high compactness, effectively crack-controlled wear, and the dynamic equilibrium of depassivation-repassivation surfaces on the worn are indispensable for the highly tribo-corrosion resistant PVD hard coatings. Highlights • Compare the tribo-corrosion behavior of three kinds of typical CrSiN coatings. • Provide the micro-scale and dynamic examination of the tribo-corrosion process. • Reveal the microstructural effect on the tribo-corrosion mechanism of hard coatings. • Discuss the key factors of the tribo-corrosion resistance for hard coatings. [ABSTRACT FROM AUTHOR]

Abstract A modified oxidation model, which assumes the cylindrical-like morphology of Cr 2 Nb phase, has been proposed to examine the conditions to form external scale of three-phase Nb-base alloys in this paper. The oxidation behavior of three-phase Nb-base alloys was tested at 1250 °C for 1 h and 7 h, and the experimental results were compared with the simulated results. The results show that the external CrNbO 4 scale can be achieved by length-radius ratio and volume fraction increasing for Cr 2 Nb phase. The simulated results are consistent with the experimental results. Graphical abstract The modified oxidation model has been utilized to identify the conditions to form external oxide scale on three-phase Nb-Si-Cr alloys and the accuracy of this modified model is assessed by comparing the simulated results with the experimental results. fx1 Highlights • A model to form external scale on three-phase Nb-Cr-Si alloys has been set up. • The model successfully predicts the condition to form external scale on the alloys. • Formation of external scale is related to fraction and morphology of Cr 2 Nb phase. [ABSTRACT FROM AUTHOR]

• Three new morpholine tags provides superior corrosion protection for steel through validated electrochemical & non-electrochemical tests. • PDP results reveal significant reduction in corrosion rate for I1, I2, and I3 inhibitors at 2.0 mM. • EIS measurements rank inhibitor performance as I3 > I2 > I1 at equal concentration; SEM & EDS confirm effectiveness. • All inhibitors follow the Langmuir adsorption isotherm and act as a mixed inhibitor for the P460N steel in a 3.5% NaCl solution. • The findings of the MD calculations indicate that the inhibitors have a slightly flat-adsorbed structure on the metal surface. Corrosion of steel occurs due to the rough working environment in which it is used. It accelerates the deterioration of the steel components and results in substantial financial loss. Continuous research has been carried out to prevent or reduce the corrosion of steel and other metals because these materials have so many industrial applications. The inhibition performance of three new organic substances, N1-(3-morpholinopropyl)-N1-((pyridine-2-yl)methyl)propane-1,3-diamine (I1), 2‑methoxy-6-(((3-((3-morpholinopropyl)(pyridin-2-ylmethyl)amino)propyl)imino)methyl)phenol (I2), and its reduced form, 2‑methoxy-6-(((3-((3-morpholinopropyl)(pyridin-2-ylmethyl)amino)propyl)imino) methyl) phenol (I3), on corrosion of the P460N in 3.5 wt.% NaCl solution was investigated by potentiodynamic polarization (PDP), EIS, immersion tests, and SEM techniques. A novel material exhibiting superior corrosion protection capabilities for steel was synthesized, and its efficacy was validated through both electrochemical and non-electrochemical testing methods. Comparing the OCP values in the blank and inhibitor-containing solutions shows a negative shift. According to PDP experiments, the highest value of i corr occurs with the P460N electrode in the inhibitor-free solution (79.4 μA.cm−2). Meanwhile, in the case of the highest concentration of I1, I2, and I3 inhibitors, a significant reduction in the corrosion rate was observed, with reductions of 6, 17, and 22 times, respectively. Notably, the reduced form (I3) exhibited exceptional protection against corrosion. PDP results confirmed that the inhibition efficiency reached the highest value of 84.1, 94.3, and 95.5% for I1, I2, and I3 at 2.0 mM concentration. From the EIS measurements, the inhibition performance of inhibitors follows the order I3 > I2 > I1 at equal concentration. Based on the immersion test results and SEM-EDS evaluation, the reduced sample (I3) demonstrated significantly lower corrosion over an extended period, indicating excellent long-term stability in the 3.5% NaCl solution. The electrochemical (PDP and EIS), and non-electrochemical (immersion tests) data confirmed that the inhibition efficiency of the inhibitor of I3 was better than the two other compounds. SEM and EDS analysis showed severe corrosion for the P460N surface without an inhibitor, and corrosion products such as iron oxide and trapped NaCl in porosity appeared very uneven, with different shapes. The study explored four absorption mechanisms: Langmuir, Temkin, Freundlich, and Frumkin. The three new inhibitors were found to adhere to the Langmuir adsorption isotherm with a high correlation coefficient of approximately 0.999. Moreover, these inhibitors demonstrated mixed inhibition behavior for P460N steel in a 3.5% NaCl solution. [Display omitted] [ABSTRACT FROM AUTHOR]

Amongst the various water pollutants, heavy metal ions require special attention because of their toxic nature and effects on humans and the environment. Preserving natural resources will have positive impacts on living conditions by reducing diseases and water treatment by nanotechnology is effective in solving this problem owing to the properties of nanomaterials. In this study, a goethite nanoparticle was prepared by hydrothermal method, while ZnO/goethite nanocomposite by co-precipitation was developed. The nanoparticles were characterized using Scanning Electron Microscopy (SEM), X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Transform Electron Microscopy (TEM), Thermogravimetric Differential Thermal Analysis (TGA-DTA), Dynamic Light Scattering (DLS), and Breunner-Emmet-Teller (BET) surface area analysis. The adsorption of Cd(II)-Pb(II) and Cd(II)-Pb(II)-Ni(II) ions systems on ZnO/goethite nanocomposite was investigated in a batch mode. The findings of the study showed that nanoparticles ZnO/goethite composite were mixed of spherical and rod-like shapes. The BET results revealed average particle sizes of 41.11 nm for nanoparticles for ZnO/goethite while TGA/DTA confirmed the stability of the adsorbents. The optimum adsorption capacities of the nanocomposite for Pb(II), Cd(II), and Ni(II) ions from the Pb-Cd-Ni ternary system were 415.5, 195.3, and 87.13 mg g -1 , respectively. The adsorption isotherm data fitted well with the Langmuir isotherm model. The study concluded that the nanoparticle adsorbents are efficient for the remediation of toxic pollutants and are, therefore, recommended for wastewater treatment., Competing Interests: Competing interestThe authors declare no conflict of interest., (© The Author(s), under exclusive licence to Tehran University of Medical Sciences 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.)

Abstract: A series of new coumarin and 1‐aza coumarin analogues of miconazole (6 a‐j) were synthesized from 3‐bromoacetyl coumarins. Further diversification was achieved by synthesizing coumarin‐benzimidazole hybrids of miconazole (7 a‐j) and evaluated for in‐vitro anti‐microbial activities. Amongst the tested compounds, 7 d was found to be particularly effective as anti‐fungal agents against C. albicans and C. krusei, with activity comparable to that of the standard. Comparative Docking studies with mevalonate‐5‐diphosphatedecarboxylase shows better binding affinity than imidazole counterparts which is primarily attributed to extended π‐alkyl interactions facilitated by benzimidazole. [ABSTRACT FROM AUTHOR]

Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and molecular species confined within proto-cracks in an Fe(OH) 2 corrosion layer are investigated. The effect of the solute species on the confined water structure is examined. Molecular diffusivities are determined. Molecular oxygen and ammonia exhibit hydrophobic behaviour and have similar diffusion coefficients and effects on water density in the interfacial region. The iron (II) ion is found to penetrate the Fe(OH) 2 corrosion layer, while chloride is seen to increase the hydration of the surfaces. [ABSTRACT FROM AUTHOR]

Abstract: The enantiomeric resolution of DL‐alanine‐DL‐tryptophan dipeptide is described on amylose stationary phase. The eluent used was CH3OH─CH3COONH4 (10mM)─CH3CN (50: 40, 10) at 0.8‐mL/min flow, 230‐nm detection, 25‐minute run time, and 25°C ± 1°C temperature. The chiral phase was amylose [AmyCoat RP (15 cm × 0.46 cm × 5 micron)]. The magnitudes of the retention factors (k) were 2.71, 3.52, 5.11, and 7.75. The magnitudes of separation factor (α) were 1.19, 1.57, and 1.51 while the resolution factors (Rs) were 3.25, 14.84, and 15.76. The limits of detection and quantitation were of 2.5 to 5.4 and 12.8 to 27.5 μg/mL. The enantiomeric resolution is controlled by hydrogen, hydrophobic, π‐π, steric, etc interactions. The elution order of the enantiomer was supported by the modeling data. The described method is fast, reproducible, precise, and selective, which can be used successfully for evaluating the enantiomers of the reported dipeptide. [ABSTRACT FROM AUTHOR]

This work presents an innovative framework for the simulation of stable pit growth that accounts for the material microstructure in the computational model to investigate its effect on pit growth behavior. While many microstructural attributes can affect corrosion kinetics, the current work focuses on the effect of the crystallographic plane orientation at the corrosion front by utilizing variations in polarization behavior with orientation in a single phase material. The current modeling results show that crystallographic orientation significantly affects local pit growth rates (even with corrosion potential variations as little as 5–10% across orientations) and the resultant tortuous shapes are similar to pits observed in experimental studies. [ABSTRACT FROM AUTHOR]

• The inhibitor and its reduced version were developed. • The reduced demonstrated excellent performance in static and hydrodynamic conditions. • The corrosion inhibition efficiency increased with increasing concentration in both inhibitors. • The surface adsorption mechanism was identified as Langmuir type. Expanding the use of carbon steel in various industrial operations is always associated with challenges due to many engineering factors in the selection of materials. However, carbon-steel corrosion is a significant challenge in many industries, particularly the oil and gas sector. This study created and employed two novel N 2 O 2 ligands to prevent simple carbon steel from corroding in static and dynamic hydrochloric acid solutions. Corrosion tests were performed in none, 50, 100, and 250 ppm of the new compounds. Therefore, immersion, potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) tests were used to investigate the anti-corrosion effect. In addition, the impact of hydrodynamic conditions on performing the inhibitors was also conducted. The B3LYP (Becke, 3-parameter, Lee–Yang–Parr), HF (Hartree–Fock), M062X approach with 6–31++ G (d,p) basis sets was employed using the Gaussian software to study the inhibitory activities of molecules in the gas and water phases. According to the PDP test, there is a direct correlation between the amount of inhibitor and resistance to corrosion in static conditions, where the reduced ligand was more efficient. The EIS data revealed that, in a 1.0 M HCl solution with an inhibitor concentration of 250 ppm, the ligand and its reduced form enhanced corrosion resistance by 86.38% and 91.43%. Furthermore, these values were found to be 33.46% and 57.77%, in turbulent environment of 500 rpm. The atomic force microscopy (AFM) studies revealed that the ligand and its reduced form decreased surface roughness by 13.61% and 85.37% in static conditions and 59.67% and 61.53% in a hydrodynamic environment in comparison to 1.0 M HCl solution. Additionally, the UV test demonstrated that the amounts of iron corrosion was less severe in H2L2 than in H2L1 and 1.0 M HCl. Under static and dynamic conditions, the samples had lower specific weight changes during the immersion test, indicating that the inhibitory chemicals protected the samples' surfaces. Both compounds followed the Langmuir adsorption process. Furthermore, quantum chemical parameters simulations indicate the compounds' anti-corrosive abilities. [Display omitted] [ABSTRACT FROM AUTHOR]

The interaction of volatile corrosion inhibitors (VCI), caprylate salt derivatives from amines, with zinc metallic surfaces is assessed by density functional theory (DFT) computer simulations, electrochemical impedance (EIS) measurements and humid chamber tests. The results obtained by the different methods were compared, and linear correlations were obtained between theoretical and experimental data. The correlations between experimental and theoretical results showed that the molecular size is the determining factor in the inhibition efficiency. The models used and experimental results indicated that dicyclohexylamine caprylate is the most efficient inhibitor.

This paper addresses the modelling of non-uniform corrosion in reinforced concrete. An uneven distribution of rust around the perimeter of the rebar is considered which represents the most common situation in real concrete structures and, especially, when they are exposed to a chloride environment. A comparison with the conventional approach based on a uniform corrosion and expansion pressure around the rebar is performed in both cracking pressure and cracking radial displacement terms. As a result, surface cracking appears much earlier in the case of non-uniform corrosion with corresponding vertical surface displacements being rather higher, with such an effect becoming more evident as cover increases. Finally, distinct cracking patterns are derived through the proposed embedded cohesive crack model by means of a practical example. [ABSTRACT FROM AUTHOR]

The paper provides a new model to predict the burst pressure for corroded pipeline by finite element method. Error analysis with commonly used models shows that the new model has better prediction precision. Based on this model, the limit state equation is established and numerically solved by using Monte Carlo Simulation (MCS). It shows that the new model is feasible for reliability analysis of corroded pipelines when compared with other widely used models. The sensitivity analysis of parameters and model revealed that the corrosion depth and the pipeline operation pressure have the most influence on the pipeline failure probability. [ABSTRACT FROM AUTHOR]

Surfactants have been commonly used as corrosion inhibitors for the protection of metallic materials against corrosion. The amphiphilic nature of surfactant molecules creates an affinity for adsorption at interfaces such as metal/metal oxide–water interface. The adsorption of surfactant on metals and metal oxides creates a barrier that can inhibit corrosion. The properties of surfactant and the interaction of surfactant with metal or metal oxide and the surrounding solution environments determine the level of adsorption and corrosion inhibition. Understanding and modeling the behavior of surfactants in corrosive environments is critical to optimal utilization of surfactants as corrosion inhibitors. This review of surfactants as corrosion inhibitors is designed to provide systemic evaluation of various physical and chemical properties of surfactants, surfactant behaviors in corrosive environments, and their influence in corrosion inhibition, which can be used to improve the effectiveness with which surfactants are used as corrosion inhibitors in a variety of environments. Progress in the development of various predictive models, including semi-empirical models, mechanistic models, and multiphysics models, are reviewed for the evaluation and prediction of surfactant properties and surfactant corrosion inhibition efficiency. Applications of these models to experimental design and analysis, surfactant design and selection, and lifetime prediction are also discussed. [ABSTRACT FROM AUTHOR]

This manuscript presents a new phase field model for simulating the stress corrosion cracking (SCC) phenomenon in metallic materials. To derive the phase field governing equations, the film rupture-dissolution-repassivation model is adopted as the operating mechanism for SCC. The effect of mechanical stresses is incorporated by relating the interface kinetics parameter to the stress intensity factor and stress field near the crack tip. Several numerical examples are presented to verify the accuracy of the proposed model. We also employ this model to investigate the effects of pit morphology, mechanical loading, and the metal microstructure on the SCC evolution. [ABSTRACT FROM AUTHOR]

Longan seed and peel were extracted and used for impeding the corrosion of mild steel in hydrochloric acid solution. Experimental analyses indicate that the water extract of Longan’s seed and peel, a mixed type inhibitor, can be chemically adsorbed onto the steel surface, and its inhibition effect rises with increasing extract concentration. To understand the adsorption mechanism and the contributions of the four main compounds of the extract to corrosion protection effect, quantum chemical methods and infrared spectrum were also employed. Theoretically, four main antioxidant compounds were regarded as effective components in the water extract of Longan’s seed and peel. [ABSTRACT FROM AUTHOR]

Dose-response functions (DRFs) developed for the prediction of first-year corrosion losses of carbon steel and zinc (K1) in continental regions are presented. The dependences of mass losses on SO2 concentration, K = f ([SO2]), obtained from experimental data, as well as nonlinear dependences of mass losses on meteorological parameters, were taken into account in the development of the DRFs. The development of the DRFs was based on the experimental data from one year of testing under a number of international programs: ISO CORRAG, MICAT, two UN/ECE programs, the Russian program in the Far-Eastern region, and data published in papers. The paper describes predictions of K1 values of these metals using four different models for continental test sites under UN/ECE, RF programs and within the MICAT project. The predictions of K1 are compared with experimental K1 values, and the models presented here are analyzed in terms of the coefficients used in the models. [ABSTRACT FROM AUTHOR]

The corrosion inhibition behavior of an imidazoline derivative, namely, 2-undecyl-N-carboxymethyl-N-hydroxyethyl imidazoline (UHCI) for carbon steel in 4 wt.% citric acid solutions was characterized by weight loss method and electrochemical techniques in conjunction with X-ray photoelectron spectrometer (XPS) technique. The inhibitor has a good anti-corrosion effect on the carbon steel in 4 wt.% citric acid solutions. The inhibition efficiency increases with UHCI concentrations from 0 up to 0.4 wt.%, yet declines a bit at 0.6 wt.% per contra with further augmentation of concentration. The inhibition efficiency declines with the rise of temperature from 20°C to 95°C, while it rises with the extension of soaking time from 2 h to 24 h. Two N1s peaks that appeared in XPS spectra give proof of UHCI inhibitor adsorbed on the car- bon steel surface. [ABSTRACT FROM AUTHOR]

The present work studies the passivation characteristic and corrosion resistance of Al 20 Cr 5 Fe 50 Mn 20 Ti 5 and Al 7 Cr 23.26 Fe 23.26 Co 23.26 Ni 23.26 high–entropy alloys in Hanks' solution at 37 °C, in view of potential biomedical applications. The Al 7 Cr 23.26 Fe 23.26 Co 23.26 Ni 23.26 possesses a higher corrosion resistance than Ti-6Al-4 V alloy, mainly due to the formation of a stable p–type passive film composed of Cr(OH) 3 , Cr 2 O 3 , CoO, Co 3 O 4 , and Ni(OH) 2 , leading to low vacancy concentration and limited ion conductivity. The Al 20 Cr 5 Fe 50 Mn 20 Ti 5 exhibits an n–type passive film composed of Fe 2 O 3 , Fe(OH) 3 , TiO 2 , and MnO 2 that promotes chloride ions adsorption and diffusion–controlled corrosion, while its microstructural precipitates allowed a selective dissolution. • In 37 °C Hanks' solution AlCrFeCoNi resist corrosion better than Ti6Al4V. • The low vacancy p–type passive film of AlCrFeCoNi limits ion conductivity. • Strong Cr 2 O 3 and M–OH bond lead to AlCrFeCoNi high passivity and pitting resistance. • L2 1 precipitates in AlCrFeMnTi lead to selective/galvanic dissolution and pitting. [ABSTRACT FROM AUTHOR]

The hypothesis that central analgesia with reduced side effects is obtainable by occupying an ‘allosteric’ site in the MOR ligand binding domain requires the development of new ligands with peculiar pharmacological profile to be used as tools. New benzomorphan derivatives, analogues of LP1, a multitarget MOR agonist/DOR antagonist, were designed to examine in depth MOR ligand binding domain. Compound 5 , bearing a diphenylic N -substituent on the benzomorphan nucleus, showed an affinity ( K i μ = 0.5 ± 0.2 nM) comparable to that of LP1 and a better selectivity versus DOR and KOR. It elicits antinociceptive effects in ex vivo (GPI) and in vivo. This new compound engages receptor amino acidic residues not reached by LP1 and by other established MOR ligands. Molecular modeling studies, conducted on 5 and on several reference compounds, allowed us to propose possible residues in the MOR ligand binding domain essential for their interactions with ‘orthosteric’ and ‘allosteric’ binding sites. [ABSTRACT FROM AUTHOR]

The aim of this study was to evaluate the inter-rater reliability of the Phillips-checklist, a proposed framework for the quality assessment of modeling studies. Six raters evaluated nine modeling studies from three different medical specialties. Intra-class correlation (ICC) and corresponding variance components were estimated from these studies. Raters were asked to comment on their experience with the framework. While overall the mean inter-rater reliability showed no significant rater-effect (ICC = 0.69,p = 0.064), there was – presumably as a result of a lower study variability – a significant rater effect for clopidogrel only (p < 0.001). The framework allowed a more structured methodological assessment but several items remained unclear. Regarding the quality assessment of modeling studies with the proposed framework, the rater variability is similar or even higher than variability because of studies or residual effects. Several scoring items can and should be improved to ease interpretation. [ABSTRACT FROM PUBLISHER]