bluuebunny/crossref_metadata_2025 huggingface dataset:
Autocorrelation Ratio as a Measure of Inertia for the Classification of Extreme Events
Authors: Gutierrez-Lopez Alfonso , Chávez Carlos , Díaz-Delgado Carlos
Published: June 2022

One of the problems in modern hydrology concerns the estimation of design events at sites with scarce or null data. This is a challenge for developing countries because they do not have monitoring networks as extensive and reliable as in developed nations. This situation has caused states in the Latin American and Caribbean region, in particular, to rely on hydrological regionalization techniques. These procedures implement clustering algorithms in combination with aggregation rules and metric distances to generate homogeneous groups from which hydrological information can be transferred. In addition, it has been proven that the analysis of spatial variables is sensitive to the magnitudes of extreme events; therefore, a mathematical formulation that adopts this fact into consideration must be included. For this purpose, the autocorrelation distance of the daily rainfall data series is proposed as an estimator of temporal variability. The fit parameters of the mixed Poisson-exponential probability distribution are operated as estimators of spatial variability. These spatio-temporal conditions are combined to obtain a mathematical relation of the autocorrelation as a measure of inertia for the classification of extreme events. This procedure is applied to Hydrologic Region 10 in northwestern Mexico from daily rainfall records. This zone has already been explored in terms of its regional homogeneity, which allows validating the results obtained.
Combining Key-Points-Based Transfer Learning and Hybrid Prediction Strategies for Dynamic Multi-Objective Optimization
Authors: Wang Yong , Li Kuichao , Wang Gai-Ge
Published: June 2022

Dynamic multi-objective optimization problems (DMOPs) have been of interest to many researchers. These are problems in which the environment changes during the evolutionary process, such as the Pareto-optimal set (POS) or the Pareto-optimal front (POF). This kind of problem imposes more challenges and difficulties for evolutionary algorithms, mainly because it demands population to track the changing POF efficiently and accurately. In this paper, we propose a new approach combining key-points-based transfer learning and hybrid prediction strategies (KPTHP). In particular, the transfer process combines predictive strategy with obtaining anticipated key points depending on the previous moments to acquire the optimal individuals at the new instance during the evolution. Additionally, center-point-based prediction is used to complement transfer learning to comprehensively generate initial populations. KPTHP and six state-of-the-art algorithms are tested on various test functions for MIGD, DMIGD, MMS, and HVD metrics. KPTHP obtains superior results on most of the tested functions, which shows that our algorithm performs excellently in both convergence and diversity, with more competitiveness in addressing dynamic problems.
Effect of Carbon Nanotube Content and Mechanical Milling Conditions on the Manufacture of AA7075/MWCNT Composites
Authors: Feijoo Iria , Pena Gloria , Cristóbal María Julia , Cabeza Marta , Rey Pilar
Published: June 2022

Aluminium matrix composites (AlMCs) of AA7075 aluminium alloy reinforced with 0.5 and 1 wt.% multiwall carbon nanotubes (MWCNTs) were fabricated with powder metallurgy techniques using three different mechanical milling strategies, varying the milling energy and the stage in which the reinforcements were added to the pre-alloyed matrix powders. In this paper, we focus on the influence of these parameters on the dispersion of MWCNTs. Characterization of the obtained composite powders by X-ray diffraction and scanning electron microscopy showed that the evolution of the particle size and morphology of the composite powders is influenced by milling conditions and MWCNT content; however, under the conditions tested in this study, there were no significant differences in crystallite size and lattice strain. The best distribution of the reinforcements was obtained after milling 7075 powders and MWCNTs in a high-energy cycle (HEBM), varying the rotation speed between 1200 and 1300 rpm. Raman spectroscopy was used to assess the damage induced by the milling process in the nanotubes, and no reaction products were detected under any of the tested conditions. Nanoindentation tests were performed to measure the elastic modulus and hardness of the composite powders, revealing that the best mechanical behaviour was achieved by the 7075-0.5 wt.% MWCNT composites obtained by the HEBM route.
Effect of an Al-TiO2-C-Er2O3 Refining Agent on the Corrosion Resistance of a ZL205 Alloy
Authors: Zhang Ruiying , Li Yuqi , Li Jinxuan , Yang Shuai , Sha Junhao , Shi Zhiming
Published: June 2022

In this study, a new type of Al-TiO2-C-Er2O3 refiner was prepared by exothermic dispersion, and the refiner was added to a ZL205 alloy to investigate the effect of the Al-TiO2-C-Er2O3 refiner on the refinement effect and corrosion resistance of the ZL205 alloy. The results reveal that, with the increase in the Er2O3 content, the refining effect is first enhanced and then reduced. The best refining effect of the Al-TiO2-C-Er2O3 refiner was observed by the addition of 6% Er2O3, which refined the grain size of the ZL205 alloy from 147 μm to 103.9 μm, and the grain size was 72% of the ZL205 alloy. The addition of the Al-TiO2-C-Er2O3 refiner led to the improved bias agglomeration of the CuAl2 phase at the grain boundaries in ZL205 and reduced the corrosion sensitivity of the alloy; moreover, the α-Al nucleation temperature of the ZL205 alloy increased, the crystallization interval ΔT of the CuAl2 phase increased from 7.4 °C to 9.3 °C, corresponding to an increase of 1.9 °C, and the self-corrosion current density (icorr) of the ZL205 alloy was reduced from (2.83 × 10−5 A/cm2) to (6.26 × 10−6 A/cm2), a decrease of 77.8%; the polarization resistance (R1 + R2) was 1808.62 Ω·cm2 in comparison with that of the original ZL205 alloy (480.42 Ω·cm2), corresponding to a 276.7% increase.
Valorizing Steelworks Gases by Coupling Novel Methane and Methanol Synthesis Reactors with an Economic Hybrid Model Predictive Controller
Authors: Hauser Alexander , Wolf-Zoellner Philipp , Haag Stéphane , Dettori Stefano , Tang Xiaoliang , Mighani Moein , Matino Ismael , Mocci Claudio , Colla Valentina , Kolb Sebastian , Bampaou Michael , Panopoulos Kyriakos , Kieberger Nina , Rechberger Katharina , Karl Juergen
Published: June 2022

To achieve the greenhouse gas reduction targets formulated in the European Green Deal, energy- and resource-intensive industries such as the steel industry will have to adapt or convert their production. In the long term, new technologies are promising. However, carbon capture storage and utilization solutions could be considered as short-term retrofitting solutions for existing steelworks. In this context, this paper presents a first experimental demonstration of an approach to the utilization of process off-gases generated in a steelworks by producing methane and methanol in hydrogen-intensified syntheses. Specifically, the integration of two methane synthesis reactors and one methanol synthesis reactor into a steel plant is experimentally simulated. An innovative monitoring and control tool, namely, a dispatch controller, simulates the process off-gas production using a digital twin of the steel plant and optimizes its distribution to existing and new consumers. The operating states/modes of the three reactors resulting from the optimization problem to be solved by the dispatch controller are distributed in real time via an online OPC UA connection to the corresponding experimental plants or their operators and applied there in a decentralized manner. The live coupling test showed that operating values for the different systems can be distributed in parallel from the dispatch controller to the test rigs via the established communication structure without loss. The calculation of a suitable control strategy is performed with a time resolution of one minute, taking into account the three reactors and the relevant steelworks components. Two of each of the methane/methanol synthesis reactors were operated error-free at one time for 10 and 7 h, respectively, with datasets provided by the dispatch controller. All three reactor systems were able to react quickly and stably to dynamic changes in the load or feed gas composition. Consistently high conversions and yields were achieved with low by-product formation.
Surface Topography Control of TA2 Pure Titanium in Laser Shock Peening
Authors: Cheng Wei , Dai Fengze , Huang Shu , Konovalov Sergey , Chen Xizhang
Published: June 2022

Laser shock peening (LSP) induces an irregular topography on the treated metal surface, thereby reducing the gain effect of the metal fatigue property caused by compressive residual stress. A technique named laser shock imprinting (LSI) is proposed in this paper to guide plastic deformation on a titanium surface. An FEM simulation and experiment were conducted to explore the embossment forming process and residual stress distribution of TA2 pure titanium. The simulated results show that the embossment on the sample surface went through five stages, namely, static, growth, rebound, fluctuation and stabilization, under a single LSI. With an increase in loading pressure, the contact pressure between the sample and contact foil increased along with increasing embossment height. Sufficient loading pressure could induce a difference in residual stress between the zones with and without embossment. The experimental results show that the height and clarity of embossment increased with increasing laser energy, a result similar to that of the simulation. In addition, compared with LSP, the sample treated by LSI had a lower surface roughness and flatter surface profile.
Analysis of Hydrogen-Assisted Brittle Fracture Using Phase-Field Damage Modelling Considering Hydrogen Enhanced Decohesion Mechanism
Authors: Li Yunlong , Zhang Keshi
Published: June 2022

This study proposes a hydrogen-assisted fracture analysis methodology considering associated deformation and hydrogen transport inside a phase-field-based formulation. First, the hydrogen transport around a crack tip is calculated, and then the effect of hydrogen enhanced decohesion (HEDE) is modeled by defining the critical energy release rate as a function of hydrogen concentration. The proposed method is based on a coupled hydrogen mechanical damage under phase-field and implemented through a user subroutine in ABAQUS software. The test using compact tension (CT) sample is investigated numerically to study the hydrogen embrittlement on 45CrNiMoVA steel. Experimentally, the microstructural fracture presents a mixed brittle fracture mode, consisting of quasi-cleavage (QC) and intergranular (IG) fracture with hydrogen. This fracture mode is consistent with the suggested HEDE mechanism in the model. The simulation results show that hydrogen accumulates at the crack tip where positive hydrostatic stress is located. Moreover, the model estimates the initial hydrogen concentration through iterations. The simulated load-line displacement curves show good agreement with the experimental plots, demonstrating the predictive capabilities of the presented scheme.
Corrosion Behavior of Passivated Martensitic and Semi-Austenitic Precipitation Hardening Stainless Steel
Authors: Almeraya-Calderón Facundo , Samaniego-Gámez Oliver , Maldonado-Bandala Erick , Nieves-Mendoza Demetrio , Olguín-Coca Javier , Jáquez-Muñoz Jesús , Cabral-Miramontes José , Flores-De los Rios Juan , Bautista-Margulis Raul , Gaona-Tiburcio Citlalli
Published: June 2022

This research aimed to conduct a passive layer state study on martensitic and semi-austenitic precipitation hardening stainless steels (PHSS) passivated in citric acid and nitric acid baths at 49 and 70 °C for 50 and 75 min and subsequently exposed in 5 wt.% NaCl and 1 wt.% H2SO4 solutions. Corrosion behavior of the passivated material was observed by using potentiodynamic polarization (PP) according to the ASTM G5-11 standard. The microstructural analysis was performed by optical microscopy and scanning electron microscopy (SEM), while the passivated layer was characterized by X-ray photoelectron spectroscopy (XPS). The results indicated that the semi-austenitic-NA-50 min-70 °C sample showed the best corrosion resistance behavior in both solutions. The XPS characterization confirmed that the martensitic and semi-austenitic surface film presented a mixture of chemical compounds, such as Cr2O3 and Fe(OH)O, respectively.
Thermodynamic and Experimental Study on Migration Characteristics of Heavy Metals during the Melting Process of Incineration Fly Ash
Authors: Guo Yufeng , Gong Chen , Yang Lingzhi , Hu Ming , Hu Xun
Published: June 2022

The migration characteristics of heavy metals during the melting process were one of the key factors for safe treatment and resource utilization of incineration fly ash (IFA). In this paper, the material variation of heavy metal elements of Pb, Zn, Cu, and Fe during the IFA melting process was simulated by HSC 6.0 chemistry software. The effects of melting temperature, alkalinity, atmosphere, chlorine content of raw materials, and an iron bath added to the migration characteristics, and phase transformation of selected heavy metal elements was investigated. The simulation results were also verified by experimental results. The results showed that, with the increase in temperature, the gas phase proportion of Pb, Zn, Cu, and Fe gradually increased. The alkalinity had little effect on the proportion of elements Fe and Cu in the liquid slag (LS) phase and the element Pb in the gas phase, but the increase in alkalinity could inhibit the proportion of element Zn in the gas phase. Zn mainly existed in the gas phase, and the atmosphere had little influence on the distribution of Zn. In reducing atmosphere (RA), elements Fe and Cu, which entered the liquid metal (LM) phase, were promoted, while the volatilization of Pb was restrained, which was conducive to the recovery of heavy metals. The melting process of IFA with water-washing and dechlorination had an inhibitory effect on the volatilization of Zn and Pb, but had little effect on Fe and Cu. The proportion of element Zn in the gas phase reduced from 85.84% to 9.89%. With the iron bath added in the IFA melting process, 98.42% of Cu and 82.28% of Pb entered the LM phase as metal simple substances, and 76.3% of Zn entered the gas phase as Zn (g) and ZnCl2 (g). In the experimental verification, the distribution proportions of the four heavy metals in the gas phase, LS phase, and LM phase were consistent with the simulation results.
Microstructure and Corrosion Properties of Wire Arc Additively Manufactured Multi-Trace and Multilayer Stainless Steel 321
Authors: Wang Xiaoli , Hu Qingxian , Liu Wenkang , Yuan Wei , Shen Xinwang , Gao Fengyin , Tang Douxi , Hu Zichen
Published: June 2022

Because low thermal conductivity and high viscosity are common characteristics of austenitic steel, it is easy to cause a large amount of heat accumulation in the chip area, resulting in tool edge collapse or wear, and the traditional preparation method is unsuitable for preparing large and complex austenitic steel components. Wire + arc additive manufacturing (WAAM) provides a great application value for austenitic stainless steel because it can solve this problem. The cold metal transfer (CMT)-WAAM system with good control of heat input was used to fabricate the multi-trace and multilayer stainless steel 321 (SS 321) workpiece in this study. The microstructure and corrosion properties of the SS 321 workpiece were observed and compared with those of an SS 321 sheet. The results showed that the microstructure of the SS 321 workpiece from top to bottom was regularly and periodically repeated from the overlapping remelting zone, inter-layer remelting zone, and primary melting zone. There was white austenite matrix and black ferrite, and a small amount of skeleton and worm ferrite was distributed on the white austenite matrix. The average hardness value from the top to the bottom region was approximately uniform, indicating that the workpiece had good consistency. The corrosion properties in 0.5 mol/L H2SO4 solutions were compared between the SS 321 workpiece and the SS 321 sheet. The results showed that the corrosion properties of the top region of the workpiece were better than that of the middle and bottom part, and the corrosion properties of the SS 321 workpiece were better than that of the SS 321 sheet.
SARS-CoV-2: Two Years in the Pandemic: What Have We Observed from Genome Sequencing Results in Lithuania?
Authors: Zemaitis Lukas , Alzbutas Gediminas , Gecyte Emilija , Gecys Dovydas , Lesauskaite Vaiva
Published: June 2022

SARS-CoV-2 has spread vastly throughout the word. In this study, we focus on the patterns of spread in Lithuania. By analysing the genetically sequenced data of different lineages and their first appearances, we were able to compare the dynamics of spreading of the lineages and recognize the main possible cause. The impact of emigration patterns and international travel on the variety of lineages was also assessed. Results showed different patterns of spread, and while a vast variety of different lineages were brought in by international travel, many of the viral outbreaks were caused by local lineages. It can be concluded that international travel had the most impact on the spread of SARS-CoV-2.
Viral Hyperparasitism in Bat Ectoparasites: Implications for Pathogen Maintenance and Transmission
Authors: Tendu Alexander , Hughes Alice Catherine , Berthet Nicolas , Wong Gary
Published: June 2022

Humans continue to encroach on the habitats of wild animals, potentially bringing different species into contact that would not typically encounter each other under natural circumstances, and forcing them into stressful, suboptimal conditions. Stressors from unsustainable human land use changes are suspected to dramatically exacerbate the probability of zoonotic spillover of pathogens from their natural reservoir hosts to humans, both by increasing viral load (and shedding) and the interface between wildlife with livestock, pets and humans. Given their known role as reservoir hosts, bats continue to be investigated for their possible role as the origins of many viral outbreaks. However, the participation of bat-associated ectoparasites in the spread of potential pathogens requires further work to establish. Here, we conducted a comprehensive review of viruses, viral genes and other viral sequences obtained from bat ectoparasites from studies over the last four decades. This review summarizes research findings of the seven virus families in which these studies have been performed, including Paramyxoviridae, Reoviridae, Flaviviridae, Peribunyaviridae, Nairoviridae, Rhabdoviridae and Filoviridae. We highlight that bat ectoparasites, including dipterans and ticks, are often found to have medically important viruses and may have a role in the maintenance of these pathogens within bat populations.
Distribution and Transfer of Plasmid Replicon Families among Multidrug-Resistant Enterococcus faecalis and Enterococcus faecium from Poultry
Authors: Cho Sohyun , McMillan Elizabeth A. , Barrett John B. , Hiott Lari M. , Woodley Tiffanie A. , House Sandra L. , Frye Jonathan G. , Jackson Charlene R.
Published: June 2022

The presence and transfer of plasmids from commensal bacteria to more pathogenic bacteria may contribute to the dissemination of antimicrobial resistance. However, the prevalence of plasmids from commensal bacteria, such as the enterococci, in food animals remains largely unknown. In this study, the diversity and prevalence of plasmid families from multidrug-resistant (MDR; resistance to three or more antimicrobials) enterococci from poultry carcasses were determined. Plasmid-positive MDR enterococci were also tested for the ability to transfer plasmids to other enterococci using conjugation. MDR Enterococcus faecalis (n = 98) and Enterococcus faecium (n = 696) that were isolated from poultry carcass rinsates between 2004 and 2011 were tested for the presence of 21 plasmid replicon (rep) families using multiplex PCR. Approximately 48% of E. faecalis (47/98) and 16% of E. faecium (110/696) were positive for at least one rep-family. Fourteen rep-families were detected overall, and ten rep-families were shared between E. faecalis and E. faecium. The rep7 and rep17 families were unique to E. faecalis, while the rep5 and rep8 families were unique to E. faecium. The rep9 family was predominant in both E. faecalis and E. faecium for all the years tested. The greatest number of rep-families detected was in 2005 (n = 10), and the least was in 2009 (n = 1). Eight rep-families were transferred from E. faecalis donors to the E. faecalis JH2-2 recipient using conjugation. Results from this study showed that E. faecalis and E. faecium from poultry carcasses contain numerous and diverse rep-families that are capable of conjugal transfer.
Identification and Suppression of Magnetotelluric Noise via a Deep Residual Network
Authors: Zhang Liang , Ren Zhengyong , Xiao Xiao , Tang Jintian , Li Guang
Published: June 2022

The magnetotelluric (MT) method is widely applied in petroleum, mining, and deep Earth structure exploration but suffers from cultural noise. This noise will distort apparent resistivity and phase, leading to false geological interpretation. Therefore, denoising is indispensable for MT signal processing. The sparse representation method acts as a critical role in MT denoising. However, this method depends on the sparse assumption leading to inadequate denoising results in some cases. We propose an alternative MT denoising approach, which can achieve accurate denoising without assumptions on datasets. We first design a residual network (ResNet), which has an excellent fitting ability owing to its deep architecture. In addition, the ResNet network contains skip-connection blocks to guarantee the robustness of network degradation. As for the number of training, validation, and test datasets, we use 10,000,000; 10,000; and 100 field data, respectively, and apply the gradual shrinkage learning rate to ensure the ResNet’s generalization. In the noise identification stage, we use a small-time window to scan the MT time series, after which the gramian angular field (GAF) is applied to help identify noise and divide the MT time series into noise-free and noise data. We keep the noise-free data section in the denoising stage, and the noise data section is fed into our network. In our experiments, we test the performances of different time window sizes for noise identification and suppression and record corresponding time consumption. Then, we compare our approach with sparse representation methods. Testing results show that our approach can obtain the desired denoising results. The accuracy and loss curves show that our approach can well suppress the MT noise, and our network has a good generalization. To further validate our approach’s effectiveness, we show the apparent resistivity, phase, and polarization direction of test datasets. Our approach can adjust the distortion of apparent resistivity and phase and randomize the polarization direction distribution. Although our approach requires the high quality of the training dataset, it achieves accurate MT denoising after training and can be meaningful in cases of a severe MT noisy environment.
Research on Uniaxial Compression Mechanics of Diorite under Flowing Acidic Solution Scouring
Authors: Chen Wei , Wu Li , Zeng Zhi , Wan Wen , Liu Jie , Wu Xiaofan , Peng Wenqing , Zeng Xiantao , Ren Zhenhua , Xie Senlin , Zhou Yu
Published: June 2022

The bedrock used for underground construction has obvious traces of hydrodynamic scouring damage, and the mechanical properties of bedrock especially are severely damaged under a groundwater environment. On this basis, considering the excavated bedrock under various saturations, the uniaxial compression test of diorite is carried out. Meanwhile, scanning electron microscopy (SEM), electron energy spectroscopy (EDS) and X-ray diffraction (XRD) are used in the experiment. The variation law of the elastic p-wave velocity and microstructure and the response characteristics of the strength, deformation and mechanical parameters of rock under different flow rates and pH values are analyzed in detail. The results indicate that: (1) Saturations with a faster flow rate and lower pH value cause greater relative changes in the elastic longitudinal wave velocity of the samples. (2) The uniaxial compressive strength of the samples under various treatment conditions showed a decreasing trend. Compared with the dried samples, the uniaxial compressive strength of the samples under saturation with field flow rate v = 300 mm·s−1 and pH = 1 decreased by 46.08%, and the strength decreased by 35.67% under saturation with a field pH value = 6.56 and flow rate v = 900 mm·s−1. (3) The saturation with a stronger acidity, greater flow rate and longer action time causes the apparent dense structure of the diorite sample to be loose and accompanied by microcracks, which weakens its macromechanical properties. (4) Acid and hydrodynamic saturation produce water–rock chemical and physical effects on diorite, which weaken the connection force between mineral particles and the friction between fracture surfaces, reduce the elastic modulus, increase Poisson’s ratio and accelerate the failure of diorite.
Supramolecular Diiodine-Bromostannate(IV) Complexes: Narrow Bandgap Semiconductors
Authors: Korobeynikov Nikita A. , Usoltsev Andrey N. , Abramov Pavel A. , Sokolov Maxim N. , Adonin Sergey A.
Published: June 2022

Three supramolecular bromostannates(IV) with “trapped” diiodine molecules, Cat2{[SnBr6](I2)} (Cat = Me4N+ (1), 1-MePy+ (2) and 4-MePyH (3)), were synthesized. In all cases, I2 linkers are connected with bromide ligands via halogen···halogen non-covalent interactions. Articles 1–3 were studied using Raman spectroscopy, thermogravimetric analysis, and diffuse reflectance spectroscopy. The latter indicates that 1–3 are narrow band gap semiconductors.
Efficient Catalytic Synthesis of Condensed Isoxazole Derivatives via Intramolecular Oxidative Cycloaddition of Aldoximes
Authors: Mironova Irina , Nenajdenko Valentine , Postnikov Pavel , Saito Akio , Yusubov Mekhman , Yoshimura Akira
Published: June 2022

The intramolecular oxidative cycloaddition reaction of alkyne- or alkene-tethered aldoximes was catalyzed efficiently by hypervalent iodine(III) species to afford the corresponding polycyclic isoxazole derivatives in up to a 94% yield. The structure of the prepared products was confirmed by various methods, including X-ray crystallography. Mechanistic study demonstrated the crucial role of hydroxy(aryl)iodonium tosylate as a precatalyst, which is generated from 2-iodobenzoic acid and m-chloroperoxybenzoic acid in the presence of a catalytic amount of p-toluenesulfonic acid.
Exploring the Phytochemicals and Anti-Cancer Potential of the Members of Fabaceae Family: A Comprehensive Review
Authors: Usman Muhammad , Khan Waseem Razzaq , Yousaf Nousheen , Akram Seemab , Murtaza Ghulam , Kudus Kamziah Abdul , Ditta Allah , Rosli Zamri , Rajpar Muhammad Nawaz , Nazre Mohd
Published: June 2022

Cancer is the second-ranked disease and a cause of death for millions of people around the world despite many kinds of available treatments. Phytochemicals are considered a vital source of cancer-inhibiting drugs and utilize specific mechanisms including carcinogen inactivation, the induction of cell cycle arrest, anti-oxidant stress, apoptosis, and regulation of the immune system. Family Fabaceae is the second most diverse family in the plant kingdom, and species of the family are widely distributed across the world. The species of the Fabaceae family are rich in phytochemicals (flavonoids, lectins, saponins, alkaloids, carotenoids, and phenolic acids), which exhibit a variety of health benefits, especially anti-cancer properties; therefore, exploration of the phytochemicals present in various members of this family is crucial. These phytochemicals of the Fabaceae family have not been explored in a better way yet; therefore, this review is an effort to summarize all the possible information related to the phytochemical status of the Fabaceae family and their anti-cancer properties. Moreover, various research gaps have been identified with directions for future research.
TNKPVI, a Putative Bioaccessible Pharmacophore of Anti-Inflammatory Potato Patatin-Derived Decapeptide DIKTNKPVIF
Authors: Okeke Emeka B. , Abioye Raliat O. , Ventura-Santana Esmeiry , Sun Xiaohong , Udenigwe Chibuike C.
Published: June 2022

Potato protein-derived decapeptide DIKTNKPVIF exerted anti-inflammatory activity in animal models when delivered via intragastric gavage and intraperitoneal injection. However, DIKTNKPVIF is susceptible to hydrolysis in the digestive tract, which will decrease its bioaccessibility and possibly bioactivity. In this study, the anti-inflammatory activity of fragments generated from in silico gastrointestinal enzymatic hydrolysis of DIKTNKPVIF was investigated using the human monocytic (THP-1) cell line. The simulated digestion by pepsin and trypsin released four fragments, DIKTNKPVI, TNKPVIF, DIK and TNKPVI. The peptides lacked the cleavage sites of chymotrypsin. All five peptides were predicted to be non-toxic, which was validated using cytotoxicity assay at 0.25–1 mM peptide concentration. However, the peptides were predicted to possess poor pharmacokinetic profiles, including low passive gastrointestinal absorption and blood–brain barrier permeability. TNKPVIF, DIK and TNKPVI significantly reduced the amount of pro-inflammatory interleukin (IL)-6, IL-8 and tumor necrosis factor in lipopolysaccharide-activated THP-1 cells. Notably, the anti-inflammatory activity of fragment TNKPVI was comparable to that of the parent decapeptide while peptide fragment DIKTNKPVI had no apparent effect on the pro-inflammatory cytokines. This highlights the important role of the C-terminal phenylalanine residue of the parent peptide in the bioactivity. Furthermore, given its activity and the absence of cleavage sites of major digestive proteases, TNKPVI could be the biostable and bioaccessible pharmacophore of potato patatin-derived anti-inflammatory decapeptide DIKTNKPVIF.
Current Status of Quantum Chemical Studies of Cyclodextrin Host–Guest Complexes
Authors: Mazurek Anna Helena , Szeleszczuk Łukasz
Published: June 2022

This article aims to review the application of various quantum chemical methods (semi-empirical, density functional theory (DFT), second order Møller–Plesset perturbation theory (MP2)) in the studies of cyclodextrin host–guest complexes. The details of applied approaches such as functionals, basis sets, dispersion corrections or solvent treatment methods are analyzed, pointing to the best possible options for such theoretical studies. Apart from reviewing the ways that the computations are usually performed, the reasons for such studies are presented and discussed. The successful applications of theoretical calculations are not limited to the determination of stable conformations but also include the prediction of thermodynamic properties as well as UV–Vis, IR, and NMR spectra. It has been shown that quantum chemical calculations, when applied to the studies of CD complexes, can provide results unobtainable by any other methods, both experimental and computational.
Successive Deprotonation Steering the Structural Evolution of Supramolecular Assemblies on Ag(111)
Authors: Shi Jiwei , Li Zhanbo , Lin Tao , Shi Ziliang
Published: June 2022

In this study, we demonstrate the structural evolution of a two-dimensional (2D) supramolecular assembly system, which is steered by the thermally activated deprotonation of the primary organic building blocks on a Ag(111) surface. Scanning tunneling microscopy revealed that a variety of structures, featuring distinct structural, chiral, and intermolecular bonding characters, emerged with the gradual thermal treatments. According to our structural analysis, in combination with density function theory calculations, the structural evolution can be attributed to the successive deprotonation of the organic building blocks due to the inductive effect. Our finding offers a facile strategy towards controlling the supramolecular assembly pathways and provides a comprehensive understanding of the 2D crystal engineering on surfaces.
Synergistic Anti-Inflammatory Activity of Ginger and Turmeric Extracts in Inhibiting Lipopolysaccharide and Interferon-γ-Induced Proinflammatory Mediators
Authors: Zhou Xian , Afzal Sualiha , Wohlmuth Hans , Münch Gerald , Leach David , Low Mitchell , Li Chun Guang
Published: June 2022

This study aims to investigate the combined anti-inflammatory activity of ginger and turmeric extracts. By comparing the activities of individual and combined extracts in lipopolysaccharide and interferon-γ-induced murine RAW 264.7 cells, we demonstrated that ginger-turmeric combination was optimal at a specific ratio (5:2, w/w) in inhibiting nitric oxide, tumour necrosis factor and interleukin 6 with synergistic interaction (combination index < 1). The synergistic inhibitory effect on TNF was confirmed in human monocyte THP-1 cells. Ginger-turmeric combination (5:2, w/w) also upregulated nuclear factor erythroid 2–related factor 2 activity and heme oxygenase-1 protein expression. Additionally, 6-shogaol, 8-shogaol, 10-shogaol and curcumin were the leading compounds in reducing major proinflammatory mediators and cytokines, and a simplified compound combination of 6-s, 10-s and curcumin showed the greatest potency in reducing LPS-induced NO production. Our study provides scientific evidence in support of the combined use of ginger and turmeric to alleviate inflammatory processes.
The Effect of Benzannulation on the Structures, Reactivity and Molecular Dynamics of Indenes, Pentalenes, Azulenes and Related Molecules
Authors: McGlinchey Michael J.
Published: June 2022

The stabilising effect of benzannulation on isoindenes formed in the course of sigmatropic shifts of (C5H5)Fe(CO)2 or of organo-silyl groups, and on exocyclic allyl intermediates in the course of haptotropic shifts of organometallic fragments over polycyclic skeletons (fluorene, cyclopenta[def]phenanthrene, syn and anti dibenzpentalenes) is exemplified. This approach led to the development of the first organometallic molecular brake. Benzyne cycloadditions to anthracenes to form triptycenes also led to unexpected or multiple adducts that were characterised by X-ray crystallography. Synthetic routes to the previously elusive benz[cd]azulene system are presented. Finally, the complete mechanism of the stepwise assembly of dispiro- and diindenyltetracenes from fluorenylallenes is presented, whereby every intermediate has been unambiguously structurally characterised.
Fungal Proteins from Sargassum spp. Using Solid-State Fermentation as a Green Bioprocess Strategy
Authors: Bonilla Loaiza Adriana M. , Rodríguez-Jasso Rosa M. , Belmares Ruth , López-Badillo Claudia M. , Araújo Rafael G. , Aguilar Cristóbal N. , Chávez Mónica L. , Aguilar Miguel A. , Ruiz Héctor A.
Published: June 2022

The development of green technologies and bioprocesses such as solid-state fermentation (SSF) is important for the processing of macroalgae biomass and to reduce the negative effect of Sargassum spp. on marine ecosystems, as well as the production of compounds with high added value such as fungal proteins. In the present study, Sargassum spp. biomass was subjected to hydrothermal pretreatments at different operating temperatures (150, 170, and 190 °C) and pressures (3.75, 6.91, and 11.54 bar) for 50 min, obtaining a glucan-rich substrate (17.99, 23.86, and 25.38 g/100 g d.w., respectively). The results indicate that Sargassum pretreated at a pretreatment temperature of 170 °C was suitable for fungal growth. SSF was performed in packed-bed bioreactors, obtaining the highest protein content at 96 h (6.6%) and the lowest content at 72 h (4.6%). In contrast, it was observed that the production of fungal proteins is related to the concentration of sugars. Furthermore, fermentation results in a reduction in antinutritional elements, such as heavy metals (As, Cd, Pb, Hg, and Sn), and there is a decrease in ash content during fermentation kinetics. Finally, this work shows that Aspergillus oryzae can assimilate nutrients found in the pretreated Sargassum spp. to produce fungal proteins as a strategy for the food industry.
Application of Multiple-Source Data Fusion for the Discrimination of Two Botanical Origins of Magnolia Officinalis Cortex Based on E-Nose Measurements, E-Tongue Measurements, and Chemical Analysis
Authors: Jing Wenguang , Zhao Xiaoliang , Li Minghua , Hu Xiaowen , Cheng Xianlong , Ma Shuangcheng , Wei Feng
Published: June 2022

Magnolia officinalis Rehd. et Wils. and Magnolia officinalis Rehd. et Wils. var. biloba Rehd. et Wils, as the legal botanical origins of Magnoliae Officinalis Cortex, are almost impossible to distinguish according to their appearance traits with respect to medicinal bark. The application of AFLP molecular markers for differentiating the two origins has not yet been successful. In this study, a combination of e-nose measurements, e-tongue measurements, and chemical analyses coupled with multiple-source data fusion was used to differentiate the two origins. Linear discriminant analysis (LDA) and quadratic discriminant analysis (QDA) were applied to compare the discrimination results. It was shown that the e-nose system presented a good discriminant ability with a low classification error for both LDA and QDA compared with e-tongue measurements and chemical analyses. In addition, the discriminating capacity of LDA for low-level fusion with original data, similar to a combined system, was superior or equal to that acquired individually with the three approaches. For mid-level fusion, the combination of different principals extracted by PCA and variables obtained on the basis of PLS-VIP exhibited an analogous discrimination ability for LDA (classification error 0.0%) and was significantly superior to QDA (classification error 1.67–3.33%). As a result, the combined e-nose, e-tongue, and chemical analysis approach proved to be a powerful tool for differentiating the two origins of Magnoliae Officinalis Cortex.
Ru-Catalyzed Asymmetric Addition of Arylboronic Acids to Aliphatic Aldehydes via P-Chiral Monophosphorous Ligands
Authors: Miao Rui , Xia Yanping , Wei Yifei , Ouyang Lu , Luo Renshi
Published: June 2022

Chiral alcohols are among the most widely applied in fine chemicals, pharmaceuticals and agrochemicals. Herein, the Ru-monophosphine catalyst formed in situ was found to promote an enantioselective addition of aliphatic aldehydes with arylboronic acids, delivering the chiral alcohols in excellent yields and enantioselectivities and exhibiting a broad scope of aliphatic aldehydes and arylboronic acids. The enantioselectivities are highly dependent on the monophosphorous ligands. The utility of this asymmetric synthetic method was showcased by a large-scale transformation.
Acrylamide Hydrogel-Modified Silicon Nanowire Field-Effect Transistors for pH Sensing
Authors: Li Gangrong , Wei Qianhui , Wei Shuhua , Zhang Jing , Jin Qingxi , Wang Guozhi , Hu Jiawei , Zhu Yan , Kong Yun , Zhang Qingzhu , Zhao Hongbin , Wei Feng , Tu Hailing
Published: June 2022

In this study, we report a pH-responsive hydrogel-modified silicon nanowire field-effect transistor for pH sensing, whose modification is operated by spin coating, and whose performance is characterized by the electrical curve of field-effect transistors. The results show that the hydrogel sensor can measure buffer pH in a repeatable and stable manner in the pH range of 3–13, with a high pH sensitivity of 100 mV/pH. It is considered that the swelling of hydrogel occurring in an aqueous solution varies the dielectric properties of acrylamide hydrogels, causing the abrupt increase in the source-drain current. It is believed that the design of the sensor can provide a promising direction for future biosensing applications utilizing the excellent biocompatibility of hydrogels.
Nanostructured Superhydrophobic Titanium-Based Materials: A Novel Preparation Pathway to Attain Superhydrophobicity on TC4 Alloy
Authors: Wang Yuxin , Chen Jiahuan , Yang Yifan , Liu Zihan , Wang Hao , He Zhen
Published: June 2022

This study develops the nanostructured superhydrophobic titanium-based materials using a combined preparation method of laser marking step and the subsequent anodizing step. The structural properties were determined using an X-ray diffractometer (XRD) and scanning electron microscope (SEM), while the performance was explored by wear and corrosion tests. The laser marking caused a rough surface with paralleled grooves and protrusions, revealing surface superhydrophobicity after organic modification. The anodizing process further created a titanium oxide (TiO2) nanotube film. Both phase constituent characterization and surface elemental analysis prove the uniform nanofilm. The inert nanosized oxide film offers improved stability and superhydrophobicity. Compared to those samples only with the laser marking process, the TiO2 nanotube film enhances the corrosion resistance and mechanical stability of surface superhydrophobicity. The proposed preparation pathway serves as a novel surface engineering technique to attain a nanostructured superhydrophobic surface with other desirable performance on titanium alloys, contributing to their scale-up applications in diverse fields.
Facile Synthesized Cu–RGO and Ag–RGO Nanocomposites with Potential Biomedical Applications
Authors: Kichukova Diana , Spassova Ivanka , Kostadinova Aneliya , Staneva Anna , Kovacheva Daniela
Published: June 2022

In the present study, we report on the facile prepared nanocomposites of reduced graphene oxide RGO with Cu and Ag. The synthesis was performed through an environmentally friendly and easy method by simultaneous reduction in solutions containing Cu2+ or Ag+ and graphene oxide (GO) using zinc powder as a reducing agent in aqueous acidic media. The composites are characterized by powder X-ray diffraction, low-temperature nitrogen adsorption, X-ray photoelectron and FTIR and Raman spectroscopies, as well as Scanning and Transmission electron microscopies. The antibacterial activity of the composites was tested for Staphylococcus aureus, Escherichia coli and antifungal activity for Candida albicans. The cytotoxicity of the materials was studied towards two types of eukaryotic cells—MDCK II and A549 cell lines. The composites obtained consist of homogeneously distributed Cu and Ag nanoparticles on the surface of graphene sheets and manifest good antimicrobial activity and high cytotoxicity. The results clearly show that both metal–RGO composites can be successfully used as antimicrobial and anticancer agents.
The Hydration Status of Adult Patients with Oropharyngeal Dysphagia and the Effect of Thickened Fluid Therapy on Fluid Intake and Hydration: Results of Two Parallel Systematic and Scoping Reviews
Authors: Viñas Paula , Bolivar-Prados Mireia , Tomsen Noemi , Costa Alicia , Marin Sergio , Riera Stephanie A. , Barcons Núria , Clavé Pere
Published: June 2022

Background: The effect of oropharyngeal dysphagia (OD) and thickened fluid (TF) therapy on hydration status has not been well defined in the literature. We aimed to assess the hydration status in patients with OD and the effect TF therapy has on it. Methods: Two literature reviews following PRISMA methodology (each one including a systematic and a scoping review) were performed: (R1) hydration status in adult patients with OD; (R2) effect of TF therapy on fluid intake and dehydration. Narrative and descriptive methods summarized both reviews. Quality assessment was assessed by Joanna Briggs Institute tools and GRADE. Results: (R1) Five out of twenty-two studies using analytical parameters or bioimpedance showed poorer hydration status among OD and 19–100% prevalence of dehydration; (R2) two high quality studies (total of 724 participants) showed positive effects of TF on hydration status. Among the articles included, nine out of ten studies that evaluated fluid intake reported a reduced TF intake below basal water requirements. Conclusions: Dehydration is a highly prevalent complication in OD. There is scientific evidence on the positive effect of TF therapy on the hydration status of patients with OD. However, strict monitoring of fluid volume intake is essential due to the low consumption of TF in these patients.
Hospital Intervention to Reduce Overweight with Educational Reinforcement after Discharge: A Multicenter Randomized Clinical Trial
Authors: Herrera-Espiñeira Carmen , Martínez-Cirre María del Carmen , López-Morales Manuel , Lozano-Sánchez Antonia , Rodríguez-Ruíz Antonia , Salmerón-López Laura Esther , Gómez-Crespo María Isabel , Expósito-Ruíz Manuela
Published: June 2022

Introduction: Obesity and overweight affect more than one-third of the world’s population and pose a major public health problem. Objective: To evaluate the impact of an educational intervention on dietary habits and physical exercise in patients with overweight admitted to departments of internal medicine, comprising a pre-discharge educational session with follow-up and reinforcement by telephone at 3, 6, and, 12 months post-discharge. Outcome variables were weight, systolic (SBP) and diastolic (DBP) blood pressures, health-related quality of life (HRQOL), hospital readmissions, emergency department visits, and death. Method: A randomized experimental study with a control group was performed in hospitalized non-diabetic adults aged ≥18 years with body mass index (BMI) ≥25 Kg/m2. Results and conclusions: The final sample included 273 patients. At three months post-discharge, the intervention group had lower SBP and DPB and improved dietary habits (assessed using the Pardo Questionnaire) and VAS-assessed HRQOL in comparison to the control group but a worse EQ-5Q-5L-assessed HRQOL. There were no between-group differences in hospital readmissions, emergency department visits, or mortality at any time point. Both groups evidenced a progressive improvement over the three follow-up periods in weight, SBP, and dietary habits but a worsening of EQ-5D-5L-value-assessed HRQOL. Discussion: The intervention group showed greater improvements over the short term, but between-group differences disappeared at 6 and 12 months. Weight loss and improvements in key outcomes were observed in both groups over the follow-up period. Further research is warranted to determine whether a minimum intervention with an educational leaflet, follow-up phone calls, and questionnaires on overweight-related healthy habits, as in the present control group, may be an equally effective strategy without specific individual educational input.