bluuebunny/crossref_metadata_2025 huggingface dataset:
Developing a Reactivity-Equivalent Physical Transformation to Simulate an Axially Heterogeneous Boiling Water Reactor
Authors: Mossop Robert , Merk Bruno , Patel Maulik , Hino Tetsushi , Peakman Aiden
Published: April 2023

Hitachi is advancing their designs for a conceptual reactor called the resource-renewable boiling water reactor (RBWR), a concept reactor similar to the advanced boiling water reactor with a harder neutron spectrum. This design aims to minimise construction costs and waste production as well as to utilise separated plutonium and minor actinide fuel. However, the axial heterogeneity of the design poses calculation difficulties. The aim of this work is to use a known method, reactivity-equivalent physical transformation (RPT), for calculating fuel with double heterogeneity and apply it to a BWR-type fuel pin. This could reduce the calculation time needed for optimisation of the design of the RBWR. The objective of the study is to use SCALE 6.2 to produce an equivalent axial pin model by comparison with the burnup and neutron spectra of a radial model of the fuel. This model can then be used for 2D burnup calculations, and in future work will be used for the generation of two-group and multigroup cross-sections for further deterministic calculations as part of a two-step approach for analysis of the RBWR. The RPT method has been extensively tested on spherical fuel, and SCALE is a standard industry code. The initial radial model is a hexagonal assembly with 20% enriched UO2 fuel in a zircaloy cladding, surrounded by light water moderator. The derived axial model has a water density distribution taken from Hitachi’s RBWR designs. Criticality over 70 GWd/tU burnup is estimated using the model. The application of the RPT to the BWR pin was shown to be possible, but to have limitations with the introduction of additional radial complexity. For a single pin, excellent agreement between the radial and axial models could be found across a range of water densities, but in the case of an assembly level calculation distinct equivalence models were required for each water density. In addition, the produced RPT model is validated using SCALE’s 3D Monte Carlo module, KENO.
Decoding Anaerobic Digestion: A Holistic Analysis of Biomass Waste Technology, Process Kinetics, and Operational Variables
Authors: Aworanti Oluwafunmilayo Abiola , Agbede Oluseye Omotoso , Agarry Samuel Enahoro , Ajani Ayobami Olu , Ogunkunle Oyetola , Laseinde Opeyeolu Timothy , Rahman S. M. Ashrafur , Fattah Islam Md Rizwanul
Published: April 2023

The continual generation and discharge of waste are currently considered two of the main environmental problems worldwide. There are several waste management options that can be applied, though anaerobic digestion (AD) process technology seems to be one of the best, most reliable, and feasible technological options that have attracted remarkable attention due to its benefits, including the generation of renewable energy in the form of biogas and biomethane. There is a large amount of literature available on AD; however, with the continuous, progressive, and innovative technological development and implementation, as well as the inclusion of increasingly complex systems, it is necessary to update current knowledge on AD process technologies, process variables and their role on AD performance, and the kinetic models that are most commonly used to describe the process-reaction kinetics. This paper, therefore, reviewed the AD process technologies for treating or processing organic biomass waste with regard to its classification, the mechanisms involved in the process, process variables that affect the performance, and the process kinetics. Gazing into the future, research studies on reduced MS-AD operational cost, integrated or hybrid AD-biorefinery technology, integrated or hybrid AD-thermochemical process, novel thermochemical reactor development, nutrient recovery from integrated AD-thermochemical process, and solid and liquid residual disposal techniques are more likely to receive increased attention for AD process technology of biomass wastes.
Composition of the Gas-Air Mixture in the Containment and Suppression of Forest Fires with Promising Extinguishing Agents
Authors: Kropotova Svetlana , Dorokhov Vadim , Sviridenko Aleksandr , Strizhak Pavel
Published: April 2023

This paper presents experimental research findings on the gas composition of pyrolysis and combustion products of typical forest fuels (leaves, needles, twigs, a mixture of these, and timber). These experiments were performed for the combustion and application of a fire extinguishing agent to a pyrolyzing material. Water, a bischofite solution, a bentonite slurry, and a foaming agent solution were utilized. Two gas analysis systems were used, as follows: an industrial one based on CO2, CO, H2, CH4, and O2 sensors and a scientific one (a gas analyzer with H2, CH4, H2S, SO2, CO, and CO2 sensors). Fires were extinguished by using two common techniques, as follows: continuous liquid supply and cycling spraying. The comparative efficiency of applying a group of fire extinguishing agents to forest fires was estimated, taking account of liquid consumption, suppression time, and environmental pollution. A method was proposed for calculating the relative efficiency factors of fire extinguishing agents when containing and suppressing forest fires, allowing for the consumed time, resources, and anthropogenic emissions.
Direct and Carry-Over Effects of Temperature Drive Height Increment of Scots Pine in the North-Eastern Baltic Sea Region
Authors: Matisons Roberts , Metslaid Sandra , Hordo Maris , Kask Regino , Kangur Ahto , Salminen Hannu , Jansons Āris
Published: April 2023

In the eastern Baltic region, the abundance of Scots pine (Pinus sylvestris L.) has been predicted to shift due to changes in height growth and competitiveness. Under such conditions, the relationships between tree growth and meteorological/climatic conditions can provide valuable information on the ecological plasticity and adaptability of local populations. Regarding the climatic dependence of productivity and competitiveness, height increment is an informative proxy, although data gathering is laborious. In this study, meteorological sensitivity of the height increment of Scots pine across the climatic gradient of north-eastern Baltic region was assessed by the means of timeseries deconstruction and generalized additive regression. Previously published time series from sites in Latvia, Estonia, and Finland were reanalysed. The local linear weather–growth relationships showed gradual changes in sensitivity to low summer temperature to conditions related to water availability in summer in Finland and the Baltics, respectively. The regional generalization of responses indicated the prevalence of temporary and spatially stationary effects of temperature in winter and summer, which had a complex influence (direct and carry-over effects). The prevailing linearity of the regional responses suggested that, regarding height growth, the studied populations appeared adapted to a wider climatic gradient than the studied one.
Three Studies of Luxury Mexican Lacquer Objects from the 16th to the 19th Centuries, Analysis of Materials and Pictorial Techniques
Authors: Romero Rafael , Illán Adelina , Bondía Clara
Published: April 2023

This technical study of three Mexican lacquer objects, dating from the 16th, 18th and 19th centuries, analyses different lacquer manufacturing processes and their local characteristics through the centuries. The technical analysis of each object highlights their material and technological innovation. In addition, we describe individual stylistic characteristics of Mexican lacquer production centres, Peribán and Olinalá. Finally, we conclude with a few observations about the taste for Asian lacquer in the West, and how this impacted lacquer crafts around the world.
Web-Based Physical Activity Interventions to Promote Resilience and Mindfulness Amid the COVID-19 Pandemic: A Pilot Study
Authors: Marenus Michele W. , Cahuas Ana , Hammoud Dianna , Murray Andy , Friedman Kathryn , Ottensoser Haley , Sanowski Julia , Kumavarel Varun , Chen Weiyun
Published: April 2023

College students faced unique challenges during the COVID-19 pandemic. Implementing a physical activity intervention can help support the physical and mental health of college students. The purpose of this study was to examine the effectiveness of an aerobic–strength training exercise intervention (WeActive) and a mindful exercise intervention (WeMindful) in improving resilience and mindfulness among college students. Seventy-two students from a major public university in the Midwest participated in a two-arm experimental study over the course of ten weeks. One week before and after the 8-week interventions, participants completed the Five-Facet Mindfulness Questionnaire (FFMQ-15), Connor Davidson Resilience Scale (CD-RISC-10), and demographic and background questionnaire via Qualtrics. Both groups also participated in bi-weekly Peer Coaching sessions, which utilized reflective journaling and goal-setting exercises. ANCOVA showed a significant main effect of time for total mindfulness score (F = 5.177, p < 0.05, η2 = 0.070), mindfulness Acting with Awareness (F = 7.321, p < 0.05, η2 = 0.096), and mindfulness Non-Judging of Inner Experience (F = 5.467, p < 0.05, η2 = 0.073). No significant main effect of group and interaction effects of time with group were observed for the total mindfulness and the five facets of mindfulness as well as resilience. In addition, no significant main effect of time for resilience was found. We conclude that aerobic–strength exercises and mindful yoga exercises, together with reflective journaling, may be effective in increasing mindfulness in the college population.
An Exploratory Analysis of Firefighter Reproduction through Survey Data and Biomonitoring
Authors: Engelsman Michelle , Banks Andrew P. W. , He Chang , Nilsson Sandra , Blake Debbie , Jayarthne Ayomi , Ishaq Zubaria , Toms Leisa-Maree L. , Wang Xianyu
Published: April 2023

Firefighters are occupationally exposed to chemicals that may affect fertility. To investigate this effect, firefighters were recruited to contribute blood, urine, breast milk or semen samples to (1) evaluate chemical concentrations and semen parameters against fertility standards and the general population; (2) assess correlations between chemical concentrations and demographics, fire exposure and reproductive history; and (3) consider how occupational exposures may affect reproduction. A total of 774 firefighters completed the online survey, and 97 firefighters produced 125 urine samples, 113 plasma samples, 46 breast milk samples and 23 semen samples. Blood, urine and breast milk samples were analysed for chemical concentrations (semivolatile organic compounds, volatile organic compounds, metals). Semen samples were analysed for quality (volume, count, motility, morphology). Firefighter semen parameters were below WHO reference values across multiple parameters. Self-reported rates of miscarriage were higher than the general population (22% vs. 12–15%) and in line with prior firefighter studies. Estimated daily intake for infants was above reference values for multiple chemicals in breast milk. More frequent fire incident exposure (more than once per fortnight), longer duration of employment (≥15 years) or not always using a breathing apparatus demonstrated significantly higher concentrations across a range of investigated chemicals. Findings of this study warrant further research surrounding the risk occupational exposure has on reproduction.
Regulating Gambling Use through the Overton Window: From an Addictive Behavior to a Social and Epidemiological Problem
Authors: Molina-Fernández Antonio Jesús , Robert-Segarra Anna , Martín-Herrero José Antonio , Sánchez-Iglesias Iván , Saiz-Galdós Jesús , Fernández-Mora Karla
Published: April 2023

During the last decade, gambling (online and offline) regulation has become a social and epidemiological problem all around Europe. The aftermaths of this addiction have increased since the so-called “responsible gambling law”, in the second decade of the 21st century. The Overton window (OW) strategy is a political theory that describes how the perception of public opinion can be modified so that ideas that are inconceivable for society become accepted over time. The objective of this study is to identify whether an OW has been used to bias the adequacy of the gambling debate, as well as its scientific, legal, and political bases and the main consequences for both the general population and the major risk groups, especially the consequences in social and health contexts. The study was conducted by the application of the historical-logical method as the central axis of analysis and reflection, and the technique of qualitative research content analysis as a procedure in the process of execution of the scientific task, related to a historical trend study of the research object. The main consequences found were: the political acceptance of gambling for economical causes and taxes benefits, the use of popular characters to increase the acceptance of the pattern of behavior, the inclusion of the gambling operators as agents in the risks control, and the absence of intervention until the main consequences have been transformed into an epidemiological problem (with social aftermaths higher than the previously identified related to the gambling problems). Furthermore, the results suggest the need to implement prevention and health promotion strategies and the adoption of specific legal measures that regulate the access and the marketing of gambling operators’ activities.
Lipid Alterations and Metabolism Disturbances in Selected Inflammatory Skin Diseases
Authors: Nowowiejska Julia , Baran Anna , Flisiak Iwona
Published: April 2023

Lipidomics is a term used to define the field that analyzes the structure, functions, and interactions of lipids. Inflammatory dermatoses and lipid disturbances are interrelated, especially due to chronic inflammatory conditions. This review discusses lipidomics in selected inflammatory skin diseases: psoriasis, lichen planus, and atopic dermatitis, as well as the less commonly mentioned hidradenitis suppurativa, rosacea, and acne vulgaris. Lipid homeostasis disorders are common; they are especially well-documented in psoriasis, lichen planus, and atopic dermatitis. Future studies are required for better insight into this issue, particularly on the skin lipidome. Understanding lipidomics, in particular skin diseases, increases our knowledge about their pathogenesis, and may become useful in adjusting tailored management for each patient as well establishing prognosis. Noteworthily, it seems advisable to alert doctors to the need to analyze lipid parameters and the complications of abnormal lipid metabolism in dermatological patients, which could decrease their comorbidities and improve the life quality and health condition of dermatological patients.
Improved Simulated-Daylight Photodynamic Therapy and Possible Mechanism of Ag-Modified TiO2 on Melanoma
Authors: Xin Jing , Wang Jing , Yao Yuanping , Wang Sijia , Zhang Zhenxi , Yao Cuiping
Published: April 2023

Simulated-daylight photodynamic therapy (SD-PDT) may be an efficacious strategy for treating melanoma because it can overcome the severe stinging pain, erythema, and edema experienced during conventional PDT. However, the poor daylight response of existing common photosensitizers leads to unsatisfactory anti-tumor therapeutic effects and limits the development of daylight PDT. Hence, in this study, we utilized Ag nanoparticles to adjust the daylight response of TiO2, acquire efficient photochemical activity, and then enhance the anti-tumor therapeutic effect of SD-PDT on melanoma. The synthesized Ag-doped TiO2 showed an optimal enhanced effect compared to Ag-core TiO2. Doping Ag into TiO2 produced a new shallow acceptor impurity level in the energy band structure, which expanded optical absorption in the range of 400–800 nm, and finally improved the photodamage effect of TiO2 under SD irradiation. Plasmonic near-field distributions were enhanced due to the high refractive index of TiO2 at the Ag-TiO2 interface, and then the amount of light captured by TiO2 was increased to induce the enhanced SD-PDT effect of Ag-core TiO2. Hence, Ag could effectively improve the photochemical activity and SD-PDT effect of TiO2 through the change in the energy band structure. Generally, Ag-doped TiO2 is a promising photosensitizer agent for treating melanoma via SD-PDT.
Changes in Lipid Metabolism Enzymes in Rat Epididymal Fat after Chronic Central Leptin Infusion Are Related to Alterations in Inflammation and Insulin Signaling
Authors: Casado María E. , Canelles Sandra , Arilla-Ferreiro Eduardo , Frago Laura M. , Barrios Vicente
Published: April 2023

Leptin inhibits food intake and reduces the size of body fat depots, changing adipocyte sensitivity to insulin to restrain lipid accrual. This adipokine may modulate the production of cytokines that could diminish insulin sensitivity, particularly in visceral adipose tissue. To explore this possibility, we examined the effects of chronic central administration of leptin on the expression of key markers of lipid metabolism and its possible relationship with changes in inflammatory- and insulin-signaling pathways in epididymal adipose tissue. Circulating non-esterified fatty acids and pro- and anti-inflammatory cytokines were also measured. Fifteen male rats were divided into control (C), leptin (L, icv, 12 μg/day for 14 days), and pair-fed (PF) groups. We found a decrease in the activity of glucose-6-phosphate dehydrogenase and malic enzyme in the L group, with no changes in the expression of lipogenic enzymes. A reduction in the expression of lipoprotein lipase and carnitine palmitoyl-transferase-1A, together with a decrease in the phosphorylation of insulin-signaling targets and a low-grade inflammatory pattern, were detected in the epididymal fat of L rats. In conclusion, the decrease in insulin sensitivity and increased pro-inflammatory environment could regulate lipid metabolism, reducing epididymal fat stores in response to central leptin infusion.
Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV–Vis Spectra by sTD-DFT
Authors: Eroshin Alexey V. , Koptyaev Andrey I. , Otlyotov Arseniy A. , Minenkov Yury , Zhabanov Yuriy A.
Published: April 2023

The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states are determined by DFT (PBE0/def2-TZVP) calculations and the complete active space self-consistent field (CASSCF) method, followed by the multiconfigurational quasi-degenerate second-order perturbation theory (MCQDPT2) approach to determine the dynamic electron correlation. The minima on the potential energy surfaces (PESs) of the ground (3A2g) and low-lying, high-spin (5A1g) electronic states correspond to the planar structures of FeP and FeTBP with D4h symmetry. According to the results of the MCQDPT2 calculations, the wave functions of the 3A2g and 5A1g electronic states are single determinant. The electronic absorption (UV–Vis) spectra of FeP and FeTBP are simulated within the framework of the simplified time-dependent density functional theory (sTDDFT) approach with the use of the long-range corrected CAM-B3LYP function. The most intensive bands of the UV–Vis spectra of FeP and FeTBP occur in the Soret near-UV region of 370–390 nm.
Ca2+ Dependent Formation/Collapse of Cylindrical Ca2+-ATPase Crystals in Scallop Sarcoplasmic Reticulum (SR) Vesicles: A Possible Dynamic Role of SR in Regulation of Muscle Contraction
Authors: Nakamura Jun , Maruyama Yuusuke , Tajima Genichi , Hayakawa Satoshi , Suwa Makiko , Sato Chikara
Published: April 2023

[Ca2+]-dependent crystallization of the Ca2+-ATPase molecules in sarcoplasmic reticulum (SR) vesicles isolated from scallop striated muscle elongated the vesicles in the absence of ATP, and ATP stabilized the crystals. Here, to determine the [Ca2+]-dependence of vesicle elongation in the presence of ATP, SR vesicles in various [Ca2+] environments were imaged using negative stain electron microscopy. The images obtained revealed the following phenomena. (i) Crystal-containing elongated vesicles appeared at ≤1.4 µM Ca2+ and almost disappeared at ≥18 µM Ca2+, where ATPase activity reaches its maximum. (ii) At ≥18 µM Ca2+, almost all SR vesicles were in the round form and covered by tightly clustered ATPase crystal patches. (iii) Round vesicles dried on electron microscopy grids occasionally had cracks, probably because surface tension crushed the solid three-dimensional spheres. (iv) [Ca2+]-dependent ATPase crystallization was rapid (<1 min) and reversible. These data prompt the hypothesis that SR vesicles autonomously elongate or contract with the help of a calcium-sensitive ATPase network/endoskeleton and that ATPase crystallization may modulate physical properties of the SR architecture, including the ryanodine receptors that control muscle contraction.
D-Xylose Blocks the Broad Negative Regulation of XylR on Lipid Metabolism and Affects Multiple Physiological Characteristics in Mycobacteria
Authors: Wang Kun , Cui Xujie , Ling Xiaocui , Chen Jiarui , Zheng Jiachen , Xiang Yuling , Li Weihui
Published: April 2023

D-xylose is the most abundant fermentable pentose, which usually represents an architectural component of the bacterial cell wall. However, its regulatory function and the involved signaling pathway in bacteria remain largely unclear. Here, we show that D-xylose can act as a signaling molecule to regulate the lipid metabolism and affect multiple physiological characteristics in mycobacteria. D-xylose directly interacts with XylR and inhibits its DNA-binding ability, thus blocking XylR-mediated repression. The xylose inhibitor, XylR, plays a global regulatory role and affects the expression of 166 mycobacterial genes that are involved in lipid synthesis and metabolism. Furthermore, we show that the xylose-dependent gene regulation of XylR affects the multiple physiological characteristics of Mycobacterium smegmatis, including bacterial size, colony phenotype, biofilm formation, cell aggregation, and antibiotic resistance. Finally, we found that XylR inhibited the survival of Mycobacterium bovis BCG in the host. Our findings provide novel insights into the molecular mechanism of lipid metabolism regulation and its correlation with bacterial physiological phenotypes.
Astrocytic TRPV4 Channels and Their Role in Brain Ischemia
Authors: Tureckova Jana , Hermanova Zuzana , Marchetti Valeria , Anderova Miroslava
Published: April 2023

Transient receptor potential cation channels subfamily V member 4 (TRPV4) are non-selective cation channels expressed in different cell types of the central nervous system. These channels can be activated by diverse physical and chemical stimuli, including heat and mechanical stress. In astrocytes, they are involved in the modulation of neuronal excitability, control of blood flow, and brain edema formation. All these processes are significantly impaired in cerebral ischemia due to insufficient blood supply to the tissue, resulting in energy depletion, ionic disbalance, and excitotoxicity. The polymodal cation channel TRPV4, which mediates Ca2+ influx into the cell because of activation by various stimuli, is one of the potential therapeutic targets in the treatment of cerebral ischemia. However, its expression and function vary significantly between brain cell types, and therefore, the effect of its modulation in healthy tissue and pathology needs to be carefully studied and evaluated. In this review, we provide a summary of available information on TRPV4 channels and their expression in healthy and injured neural cells, with a particular focus on their role in ischemic brain injury.
The Uterine Melatonergic Systems of AANAT and Melatonin Membrane Receptor 2 (MT2) Are Essential for Endometrial Receptivity and Early Implantation in Mice
Authors: Ma Xiao , Wang Jing , Wang Likai , Yan Laiqing , Liu Yunjie , Ma Wenkui , Ji Pengyun , Zhang Lu , Liu Guoshi
Published: April 2023

In the current study, using Aanat and Mt2 KO mice, we observed that the preservation of the melatonergic system is essential for successful early pregnancy in mice. We identified that aralkylamine N-acetyltransferase (AANAT), melatonin receptor 1A (MT1), and melatonin receptor 1B (MT2) were all expressed in the uterus. Due to the relatively weak expression of MT1 compared to AANAT and MT2, this study focused on AANAT and MT2. Aanat and Mt2 KO significantly reduced the early implantation sites and the abnormal morphology of the endometrium of the uterus. Mechanistical analysis indicated that the melatonergic system is the key player in the induction of the normal nidatory estrogen (E2) response for endometrial receptivity and functions by activating the STAT signaling pathway. Its deficiency impaired the interactions between the endometrium, the placenta, and the embryo. The reduction in melatonin production caused by Aanat KO and the impairment of signal transduction caused by Mt2 KO reduced the uterine MMP-2 and MMP-9 activity, resulting in a hyperproliferative endometrial epithelium. In addition, melatonergic system deficiency also increased the local immunoinflammatory reaction with elevated local proinflammatory cytokines leading to early abortion in the Mt2 KO mice compared to the WT mice. We believe that the novel data obtained from the mice might apply to other animals including humans. Further investigation into the interaction between the melatonergic system and reproductive effects in different species would be worthwhile.
Proteinoid Polymers and Nanocapsules for Cancer Diagnostics, Therapy and Theranostics: In Vitro and In Vivo Studies
Authors: Itzhaki Ella , Elias Yuval , Moskovits Neta , Stemmer Salomon M. , Margel Shlomo
Published: April 2023

Proteinoids—simple polymers composed of amino acids—were suggested decades ago by Fox and coworkers to form spontaneously by heat. These special polymers may self-assemble in micrometer structures called proteinoid microspheres, presented as the protocells of life on earth. Interest in proteinoids increased in recent years, in particular for nano-biomedicine. They were produced by stepwise polymerization of 3–4 amino acids. Proteinoids based on the RGD motif were prepared for targeting tumors. Nanocapsules form by heating proteinoids in an aqueous solution and slowly cooling to room temperature. Proteinoid polymers and nanocapsules suit many biomedical applications owing to their non-toxicity, biocompatibility and immune safety. Drugs and/or imaging reagents for cancer diagnostic, therapeutic and theranostic applications were encapsulated by dissolving them in aqueous proteinoid solutions. Here, recent in vitro and in vivo studies are reviewed.
Innovative Characterization and Comparative Analysis of Water Level Sensors for Enhanced Early Detection and Warning of Floods
Authors: Tawalbeh Rula , Alasali Feras , Ghanem Zahra , Alghazzawi Mohammad , Abu-Raideh Ahmad , Holderbaum William
Published: April 2023

In considering projections that flooding will increase in the future years due to factors such as climate change and urbanization, the need for dependable and accurate water sensors systems is greater than ever. In this study, the performance of four different water level sensors, including ultrasonic, infrared (IR), and pressure sensors, is analyzed based on innovative characterization and comparative analysis, to determine whether or not these sensors have the ability to detect rising water levels and flash floods at an earlier stage under different conditions. During our exhaustive tests, we subjected the device to a variety of conditions, including clean and contaminated water, light and darkness, and an analogue connection to a display. When it came to monitoring water levels, the ultrasonic sensors stood out because of their remarkable precision and consistency. To address this issue, this study provides a novel and comparative examination of four water level sensors to determine which is the most effective and cost-effective in detecting floods and water level fluctuations. The IR sensor delivered accurate findings; however, it demonstrated some degree of variability throughout the course of the experiment. In addition, the results of our research show that the pressure sensor is a legitimate alternative to ultrasonic sensors. This presents a possibility that is more advantageous financially when it comes to the development of effective water level monitoring systems. The findings of this study are extremely helpful in improving the dependability and accuracy of flood detection systems and, eventually, in lessening the devastation caused by natural catastrophes.
Formation of Ag-Fe Bimetallic Nano-Species on Mordenite Depending on the Initial Ratio of Components
Authors: Kotolevich Yulia , Khramov Evgenii , Sánchez-López Perla , Pestryakov Alexey , Zubavichus Yan , Antúnez-Garcia Joel , Petranovskii Vitalii
Published: April 2023

The formation and properties of silver and iron nanoscale components in the Ag-Fe bimetallic system deposited on mordenite depend on several parameters during their preparation. Previously, it was shown that an important condition for optimizing nano-center properties in a bimetallic catalyst is to change the order of sequential deposition of components; the order “first Ag+, then Fe2+” was chosen as optimal. In this work, the influence of exact Ag/Fe atomic proportion on the system’s physicochemical properties was studied. This ratio has been confirmed to affect the stoichiometry of the reduction–oxidation processes involving Ag+ and Fe2+, as shown by XRD, DR UV-Vis, XPS, and XAFS data, while HRTEM, SBET and TPD-NH3 show little change. However, it was found the correlation between the occurrence and amount of the Fe3+ ions incorporated into the zeolite’s framework and the experimentally determined catalytic activities towards the model de-NOx reaction along the series of nanomaterials elucidated in this present paper.
Novel Antibacterial Metals as Food Contact Materials: A Review
Authors: Zhang Xinrui , Yang Chunguang , Yang Ke
Published: April 2023

Food contamination caused by microorganisms is a significant issue in the food field that not only affects the shelf life of food, but also threatens human health, causing huge economic losses. Considering that the materials in direct or indirect contact with food are important carriers and vectors of microorganisms, the development of antibacterial food contact materials is an important coping strategy. However, different antibacterial agents, manufacturing methods, and material characteristics have brought great challenges to the antibacterial effectiveness, durability, and component migration associated with the use security of materials. Therefore, this review focused on the most widely used metal-type food contact materials and comprehensively presents the research progress regarding antibacterial food contact materials, hoping to provide references for exploring novel antibacterial food contact materials.
Influence of the Alloying Elements on the Corrosion Behavior of As-Cast Magnesium–Gallium–Zinc Alloys in Simulated Body Fluid
Authors: Hernández-Cortés Anabel A. , Escobedo-Bocardo José C. , Cortés-Hernández Dora A.
Published: April 2023

The in vitro corrosion rate of as-cast ternary Mg-Ga-Zn alloys in simulated body fluid (SBF) was evaluated. The effects of Ga3+ and Zn2+ on the formation, growth and stability of Ca, P-rich compounds on the surface of the ternary alloys, and the effect of these compounds on corrosion rate, were studied. Ternary Mg-Ga-Zn alloys (Ga from 0.375 to 1.5 wt% and Zn from 1.5 to 6 wt%) were obtained and then immersed in SBF to evaluate the corrosion rate using the weight loss method. The species formed on the alloys surface were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and Fourier-transform infrared spectroscopy (FT-IR). The formation of amorphous Ca, P-rich compounds on the alloys was observed. The species formed are related to the corrosion rate and the ions released into the SBF. The Mg, Ga and Zn ions released into the SBF during the corrosion process of the studied alloys play an important role in the growth of the Posner’s clusters, propitiating the reduction in size of the Ca, P-rich agglomerates. The corrosion rate of these as-cast ternary alloys increased as the intermetallics formed increased. The amount and size of the intermetallics formed depend on the Ga and Zn concentration in the alloys.
The Dichotomy of Mn–H Bond Cleavage and Kinetic Hydricity of Tricarbonyl Manganese Hydride Complexes
Authors: Osipova Elena S. , Kovalenko Sergey A. , Gulyaeva Ekaterina S. , Kireev Nikolay V. , Pavlov Alexander A. , Filippov Oleg A. , Danshina Anastasia A. , Valyaev Dmitry A. , Canac Yves , Shubina Elena S. , Belkova Natalia V.
Published: April 2023

Acid-base characteristics (acidity, pKa, and hydricity, ΔG°H− or kH−) of metal hydride complexes could be a helpful value for forecasting their activity in various catalytic reactions. Polarity of the M–H bond may change radically at the stage of formation of a non-covalent adduct with an acidic/basic partner. This stage is responsible for subsequent hydrogen ion (hydride or proton) transfer. Here, the reaction of tricarbonyl manganese hydrides mer,trans–[L2Mn(CO)3H] (1; L = P(OPh)3, 2; L = PPh3) and fac–[(L–L′)Mn(CO)3H] (3, L–L′ = Ph2PCH2PPh2 (dppm); 4, L–L′ = Ph2PCH2–NHC) with organic bases and Lewis acid (B(C6F5)3) was explored by spectroscopic (IR, NMR) methods to find the conditions for the Mn–H bond repolarization. Complex 1, bearing phosphite ligands, features acidic properties (pKa 21.3) but can serve also as a hydride donor (ΔG≠298K = 19.8 kcal/mol). Complex 3 with pronounced hydride character can be deprotonated with KHMDS at the CH2–bridge position in THF and at the Mn–H position in MeCN. The kinetic hydricity of manganese complexes 1–4 increases in the order mer,trans–[(P(OPh)3)2Mn(CO)3H] (1) < mer,trans–[(PPh3)2Mn(CO)3H] (2) ≈ fac–[(dppm)Mn(CO)3H] (3) < fac–[(Ph2PCH2NHC)Mn(CO)3H] (4), corresponding to the gain of the phosphorus ligand electron-donor properties.
Synthesis and Performance Analysis of Green Water and Oil-Repellent Finishing Agent with Di-Short Fluorocarbon Chain
Authors: Li Yanli , Luo Yi , Wang Qinqin , Zou Wei , Zheng Wenjiang , Ma Xiaoyan , Yang Hu
Published: April 2023

A novel fluorine-containing water-repellent agent (OFAE-SA-BA) was designed and synthesized by emulsion copolymerization, which was used to replace the commercial long fluorocarbon chain water-repellent agent. To improve water repellency, the intermediate and monomer containing two short fluoroalkyl chains were successfully synthesized and characterized by 1H NMR, 13C NMR and FT-IR, respectively. After being treated by the water-repellent agent, the surface chemical composition, molecular weight, thermal stability, surface morphology, wetting behavior, and durability of the modified cotton fabrics were characterized using X-ray photoelectron spectrophotometry (XPS), gel permeation chromatography (GPC), thermal degradation (TG), scanning electron microscopy (SEM), and video-based contact angle goniometry, respectively. The cotton fabric demonstrated water contact angle of 154.1°, both the water and oil repellency rating were grade 4. The durability of water repellency of the treated fabrics only decreased slightly after 30 times, which represented very good washing durability. The finishing agent did not affect the whiteness of the fabric.
Crystal Structures of Xenon(VI) Salts: XeF5Ni(AsF6)3, XeF5AF6 (A = Nb, Ta, Ru, Rh, Ir, Pt, Au), and XeF5A2F11 (A = Nb, Ta)
Authors: Mazej Zoran , Goreshnik Evgeny
Published: April 2023

Experiments on the preparation of the new mixed cations XeF5M(AF6)3 (M = Cu, Ni; A = Cr, Nb, Ta, Ru, Rh, Re, Os, Ir, Pt, Au, As), XeF5M(SbF6)3 (M = Sn, Pb), and XeF5M(BF4)x(SbF6)3-x (x = 1, 2, 3; M = Co, Mn, Ni, Zn) salts were successful only in the preparation of XeF5Ni(AsF6)3. In other cases, mixtures of different products, mostly XeF5AF6 and XeF5A2F11 salts, were obtained. The crystal structures of XeF5Ni(AsF6)3, XeF5TaF6, XeF5RhF6, XeF5IrF6, XeF5Nb2F11, XeF5Ta2F11, and [Ni(XeF2)2](IrF6)2 were determined for the first time on single crystals at 150 K by X-ray diffraction. The crystal structures of XeF5NbF6, XeF5PtF6, XeF5RuF6, XeF5AuF6, and (Xe2F11)2(NiF6) were redetermined by the same method at 150 K. The crystal structure of XeF5RhF6 represents a new structural type in the family of XeF5AF6 salts, which crystallize in four different structural types. The XeF5A2F11 salts (M = Nb, Ta) are not isotypic and both represent a new structure type. They consist of [XeF5]+ cations and dimeric [A2F11]− anions. The crystal structure of [Ni(XeF2)2](IrF6)2 is a first example of a coordination compound in which XeF2 is coordinated to the Ni2+ cation.
Chemometrics of the Composition and Antioxidant Capacity of Hyptis crenata Essential Oils from Brazil
Authors: Lima Maria Nancy N. de , Costa Jamile Silva da , Guimarães Bruna A. , Freitas Jofre Jacob S. , Setzer William N. , Silva Joyce Kelly R. da , Maia José Guilherme S. , Figueiredo Pablo Luis B.
Published: April 2023

Hyptis crenata (Pohl) ex Benth is used in traditional medicine as an analgesic to treat general pain. Six Hyptis crenata samples (Hc-1 to Hc-6) were collected in Pará state, Brazil. The leaf essential oils were obtained by hydrodistillation, and GC-MS and GC-FID were used to analyze their chemical compositions. The antioxidant capacity was measured in vitro using DPPH and carotene/linoleic acid assays. Chemometrics analysis (PCA, HCA, and clustered heat map) were used to identify the sample relationships between those collected in this study and those from the literature (Hc-7 to Hc-16) samples. According to the main chemical constituents identified in the samples described in this work and the literature, the sixteen samples were classified into ten groups. Group I was characterized by 1,8-cineole (31.0%), α-pinene (13.6%), (E)-caryophyllene (7.8%), and β-pinene (7.6%); and Group IV was characterized by 1,8-cineole (17.4–23.5%), α-pinene (15.7–23.5%), β-pinene (10.5–13.4%), and limonene (8.5–9.7%). Both groups are described for the first time. The total antioxidant capacity was expressed in Trolox Equivalent Antioxidant Capacity values (TEAC): TEAC of Hc-5 (551.9 mg.TE/g) and Hc-6 (475.1 mg.TE/g). In the β-carotene/linoleic acid assay, the highest inhibition was from Hc-2 (40.0%), Hc-6 (39.0%), and Hc-3 (29.4%).
Novel ICP-OES-Based Method for the Reliable Determination of the Total Content of 15 Elements in Yerba Mate Drinks along with the Determination of Caffeine and the In Vitro Bioaccessibility of the Compounds
Authors: Welna Maja , Szymczycha-Madeja Anna , Pohl Pawel
Published: April 2023

A fully validated inductively coupled plasma optical emission spectrometry (ICP-OES)–based method combined with a simplified sample preparation procedure for the determination of up to 15 elements (Al, Ba, Ca, Cd, Cr, Cu, Fe, K, Mg, Mn, Na, Ni, Pb, Sr, and Zn) in caffeinated yerba mate (YM) drinks was proposed. Various “green” treatments (acidification or dilution with a HNO3 solution and direct analysis of untreated YM with or without sonication (US)) that could replace the traditional total sample decomposition before spectrometric measurements were tested and compared. The key selection parameter was the analytical performance of the ICP-OES method obtained with each sample preparation procedure in terms of the precision and the trueness of results and limits of detection (LODs) of elements. It was found that the acidification of YMs with concentrated HNO3 to 5%, supported by US (10 min, room temperature (RT)), provided the best results, i.e., LODs at 0.11–8.5 ng g−1, precision below 5%, and trueness better than 5% (97.0%–105% as recoveries). Eleven YM drinks, commercially available on the Polish market, were analyzed with the proposed method. In addition to the mineral content, the concentration of caffeine in all analyzed YMs was determined and compared. Finally, the studies were completed by determining the bioaccessible fraction of selected elements and caffeine in YMs using in vitro gastrointestinal digestion (GID) in order to evaluate the nutritional value/risk assessment of these drinks. Accordingly, the bioaccessibility of nutritious elements (Ca, Fe, Mg, Mn, Zn) and caffeine was within 40%–59%. Except for Mn, it was established that by drinking daily 1 L of YMs, the recommended dietary intakes (RDIs) of the aforementioned essential elements were covered to a low degree (<4.5%). Hence, they are not an important source of these elements in the human diet. On the other hand, potentially toxic elements (Al, Ba, Sr) were found in a relatively inert form. Opposite to minerals, YMs can supply human organisms with quite high amounts of natural caffeine in bioaccessible form (31–70 mg per serving).
Synthesis of the Most Potent Isomer of μ-Conotoxin KIIIA Using Different Strategies
Authors: Jian Xunxun , Wu Yong , Mei Zaoli , Zhu Xiaopeng , Zhangsun Dongting , Luo Sulan
Published: April 2023

In the chemical synthesis of conotoxins with multiple disulfide bonds, the oxidative folding process can result in diverse disulfide bond connectivities, which presents a challenge for determining the natural disulfide bond connectivities and leads to significant structural differences in the synthesized toxins. Here, we focus on KIIIA, a μ-conotoxin that has high potency in inhibiting Nav1.2 and Nav1.4. The non-natural connectivity pattern (C1—C9, C2—C15, C4—C16) of KIIIA exhibits the highest activity. In this study, we report an optimized Fmoc solid-phase synthesis of KIIIA using various strategies. Our results indicate that free random oxidation is the simplest method for peptides containing triple disulfide bonds, resulting in high yields and a simplified process. Alternatively, the semi-selective strategy utilizing Trt/Acm groups can also produce the ideal isomer, albeit with a lower yield. Furthermore, we performed distributed oxidation using three different protecting groups, optimizing their positions and cleavage order. Our results showed that prioritizing the cleavage of the Mob group over Acm may result in disulfide bond scrambling and the formation of new isomers. We also tested the activity of synthesized isomers on Nav1.4. These findings provide valuable guidance for the synthesis of multi-disulfide-bonded peptides in future studies.
Aurora B Inhibitors as Cancer Therapeutics
Authors: Kovacs Antal H. , Zhao Dong , Hou Jinqiang
Published: April 2023

The Aurora kinases (A, B, and C) are a family of three isoform serine/threonine kinases that regulate mitosis and meiosis. The Chromosomal Passenger Complex (CPC), which contains Aurora B as an enzymatic component, plays a critical role in cell division. Aurora B in the CPC ensures faithful chromosome segregation and promotes the correct biorientation of chromosomes on the mitotic spindle. Aurora B overexpression has been observed in several human cancers and has been associated with a poor prognosis for cancer patients. Targeting Aurora B with inhibitors is a promising therapeutic strategy for cancer treatment. In the past decade, Aurora B inhibitors have been extensively pursued in both academia and industry. This paper presents a comprehensive review of the preclinical and clinical candidates of Aurora B inhibitors as potential anticancer drugs. The recent advances in the field of Aurora B inhibitor development will be highlighted, and the binding interactions between Aurora B and inhibitors based on crystal structures will be presented and discussed to provide insights for the future design of more selective Aurora B inhibitors.
Lignosulfonate-Based Ionic Liquids as Asphaltene Dispersants
Authors: Mahtar Ariff , Sulaimon Aliyu Adebayo , Wilfred Cecilia Devi
Published: April 2023

Asphaltenes are recognized as being troublesome from upstream to downstream in the oil industry due to their tendency to precipitate and self-associate. Their extraction from asphaltenic crude oil for a cost-effective refining process is a crucial and critical challenge in the oil and gas sector. Lignosulfonate (LS), as a by-product of the wood pulping process in the papermaking industry, is a highly available and underutilized feedstock. This study aimed to synthesize novel LS-based ionic liquids (ILs) by reacting lignosulfonate acid sodium salt [Na]2[LS] with different alkyl chains of piperidinium chloride for asphaltene dispersion. The synthesized ILs, 1-hexyl-1-methyl-piperidinium lignosulfonate [C6C1Pip]2[LS], 1-octyl-1-methyl-piperidinium lignosulfonate [C8C1Pip]2[LS], 1-dodecyl-1-methyl-piperidinium lignosulfonate [C12C1Pip]2[LS] and 1-hexadecyl-1-methyl-piperidinium lignosulfonate [C16C1Pip]2[LS] were characterized using FTIR-ATR and 1H NMR for functional groups and structural confirmation. The ILs depicted high thermal stability because of the presence of a long side alkyl chain and piperidinium cation following thermogravimetric analysis (TGA). Asphaltene dispersion indices (%) of ILs were tested by varying contact time, temperature and ILs concentration. The obtained indices were high for all ILs, with a dispersion index of more than 91.2% [C16C1Pip]2[LS], representing the highest dispersion at 50,000 ppm. It was able to lower asphaltene particle size diameter from 51 nm to 11 nm. The kinetic data of [C16C1Pip]2[LS] were consistent with the pseudo-second-order kinetic model. The dispersion index (%), asphaltene particle growth and the kinetic model agreed with the molecular modeling studies of the HOMO–LUMO energy of IL holds.
Pyro-Phototronic Effect for Advanced Photodetectors and Novel Light Energy Harvesting
Authors: Li Fangpei , Peng Wenbo , Wang Yitong , Xue Mingyan , He Yongning
Published: April 2023

Pyroelectricity was discovered long ago and utilized to convert thermal energy that is tiny and usually wasted in daily life into useful electrical energy. The combination of pyroelectricity and optoelectronic yields a novel research field named as Pyro-Phototronic, where light-induced temperature variation of the pyroelectric material produces pyroelectric polarization charges at the interfaces of semiconductor optoelectronic devices, capable of modulating the device performances. In recent years, the pyro-phototronic effect has been vastly adopted and presents huge potential applications in functional optoelectronic devices. Here, we first introduce the basic concept and working mechanism of the pyro-phototronic effect and next summarize the recent progress of the pyro-phototronic effect in advanced photodetectors and light energy harvesting based on diverse materials with different dimensions. The coupling between the pyro-phototronic effect and the piezo-phototronic effect has also been reviewed. This review provides a comprehensive and conceptual summary of the pyro-phototronic effect and perspectives for pyro-phototronic-effect-based potential applications.