bluuebunny/crossref_metadata_2025 huggingface dataset:
TGF-Beta as a Master Regulator of Diabetic Nephropathy
Authors: Wang Li , Wang Hong-Lian , Liu Tong-Tong , Lan Hui-Yao
Published: July 2021

Diabetic nephropathy (DN) is one of the most common complications in diabetes mellitus and the leading cause of end-stage renal disease. TGF-β is a pleiotropic cytokine and has been recognized as a key mediator of DN. However, anti-TGF-β treatment for DN remains controversial due to the diverse role of TGF-β1 in DN. Thus, understanding the regulatory role and mechanisms of TGF-β in the pathogenesis of DN is the initial step towards the development of anti-TGF-β treatment for DN. In this review, we first discuss the diverse roles and signaling mechanisms of TGF-β in DN by focusing on the latent versus active TGF-β1, the TGF-β receptors, and the downstream individual Smad signaling molecules including Smad2, Smad3, Smad4, and Smad7. Then, we dissect the regulatory mechanisms of TGF-β/Smad signaling in the development of DN by emphasizing Smad-dependent non-coding RNAs including microRNAs and long-non-coding RNAs. Finally, the potential therapeutic strategies for DN by targeting TGF-β signaling with various therapeutic approaches are discussed.
Effect of Polyphosphorylation on Behavior of Protein Disordered Regions
Authors: Semenyuk Pavel I.
Published: July 2021

Proteins interact with many charged biological macromolecules (polyelectrolytes), including inorganic polyphosphates. Recently a new protein post-translational modification, polyphosphorylation, or a covalent binding of polyphosphate chain to lysine, was demonstrated in human and yeast. Herein, we performed the first molecular modeling study of a possible effect of polyphosphorylation on behavior of the modified protein using replica exchange molecular dynamics simulations in atomistic force field with explicit water. Human endoplasmin (GRP-94), a member of heat shock protein 90 family, was selected as a model protein. Intrinsically disordered region in N-terminal domain serving as a charged linker between domains and containing a polyacidic serine and lysine-rich motif, was selected as a potent polyphosphorylation site according to literature data. Polyphosphorylation, depending on exact modification site, has been shown to influence on the disordered loop flexibility and induce its further expanding, as well as induce changes in interaction with ordered part of the molecule. As a result, polyphosphorylation in N-terminal domain might affect interaction of HSP90 with client proteins since these chaperones play a key role in protein folding.
Chirality Matters: Biological Activity of Optically Pure Silybin and Its Congeners
Authors: Křen Vladimír
Published: July 2021

This review focuses on the specific biological effects of optically pure silymarin flavo-nolignans, mainly silybins A and B, isosilybins A and B, silychristins A and B, and their 2,3-dehydro derivatives. The chirality of these flavonolignans is also discussed in terms of their analysis, preparative separation and chemical reactions. We demonstrated the specific activities of the respective diastereomers of flavonolignans and also the enantiomers of their 2,3-dehydro derivatives in the 3D anisotropic systems typically represented by biological systems. In vivo, silymarin flavonolignans do not act as redox antioxidants, but they play a role as specific ligands of biological targets, according to the “lock-and-key” concept. Estrogenic, antidiabetic, anticancer, antiviral, and antiparasitic effects have been demonstrated in optically pure flavonolignans. Potential application of pure flavonolignans has also been shown in cardiovascular and neurological diseases. Inhibition of drug-metabolizing enzymes and modulation of multidrug resistance activity by these compounds are discussed in detail. The future of “silymarin applications” lies in the use of optically pure components that can be applied directly or used as valuable lead structures, and in the exploration of their true molecular effects.
Dysregulation of Astrocyte–Neuronal Communication in Alzheimer’s Disease
Authors: Nanclares Carmen , Baraibar Andres Mateo , Araque Alfonso , Kofuji Paulo
Published: July 2021

Recent studies implicate astrocytes in Alzheimer’s disease (AD); however, their role in pathogenesis is poorly understood. Astrocytes have well-established functions in supportive functions such as extracellular ionic homeostasis, structural support, and neurovascular coupling. However, emerging research on astrocytic function in the healthy brain also indicates their role in regulating synaptic plasticity and neuronal excitability via the release of neuroactive substances named gliotransmitters. Here, we review how this “active” role of astrocytes at synapses could contribute to synaptic and neuronal network dysfunction and cognitive impairment in AD.
Novel Modification of a Confirmatory SMA Sequencing Assay that Can Be Used to Determine SMN2 Copy Number
Authors: Kumar Binod , Barton Samantha , Kordowska Jolanta , Eaton Roger B. , Counihan Anne M. , Hale Jaime E. , Comeau Anne Marie
Published: July 2021

Promising treatments for spinal muscular atrophy (SMA), the leading genetic cause of infant mortality, prompted calls for inclusion in newborn screening (NBS). In January 2018, the New England Newborn Screening Program (NENSP) began statewide screening for SMA using a tiered algorithm looking for the absence of SMN1 Exon 7. When results from the first and second tier needed reconciliation, we developed and validated a third tier DNA sequencing assay to ensure the presence or absence of SMN1 Exon 7. All nine infants referred to specialty centers through NBS showed single base substitution of c.840C>T, and were confirmed to have SMA. Further, a minor sequencing protocol modification allowed the estimation of SMN2 copy number in SMA affected patients; we developed and validated a copy-number assay yielding 100% match with seven previously characterized specimens of SMA patients. All nine SMA-affected infants found through NBS were also assayed for SMN2 copy number. Results were comparable but not 100% matched with those that were reported by independent diagnostic laboratories. In conclusion, a sequencing protocol confirms NBS findings from real-time qPCR, and its modified application allows NBS programs that have sequencing capabilities to provide SMN2 copy numbers without the need for additional instrumentation.
Digital Contact Tracing Applications during COVID-19: A Scoping Review about Public Acceptance
Authors: Villius Zetterholm My , Lin Yanqing , Jokela Päivi
Published: July 2021

Digital contact tracing applications (CTAs) have been one of the most widely discussed technical methods of controlling the COVID-19 outbreak. The effectiveness of this technology and its ethical justification depend highly on public acceptance and adoption. This study aims to describe the current knowledge about public acceptance of CTAs and identify individual perspectives, which are essential to consider concerning CTA acceptance and adoption. In this scoping review, 25 studies from four continents across the globe are compiled, and critical topics are identified and discussed. The results show that public acceptance varies across national cultures and sociodemographic strata. Lower acceptance among people who are mistrusting, socially disadvantaged, or those with low technical skills suggest a risk that CTAs may amplify existing inequities. Regarding determinants of acceptance, eight themes emerged, covering both attitudes and behavioral perspectives that can influence acceptance, including trust, privacy concerns, social responsibility, perceived health threat, experience of and access to technologies, performance expectancy and perceived benefits, and understanding. Furthermore, widespread misconceptions about the CTA function are a topic in need of immediate attention to ensure the safe use of CTAs. The intention-action gap is another topic in need of more research.
Implementation Aspects Regarding Closed-Loop Control Systems Using Evolutionary Algorithms
Authors: Minzu Viorel , Riahi Saïd , Rusu Eugen
Published: July 2021

When an optimal control problem requires an important computational effort, a metaheuristic algorithm (MA) can be a useful approach. An MA is conceived to solve a specific optimal control problem having a characteristic objective function. This algorithm solely yields only an optimal offline solution. The desideratum to have a closed-loop implementation can be fulfilled through a supplementary “tool”, the Receding Horizon Control (RHC) structure. This paper addresses a particular case and integrates Evolutionary Algorithms into the RHC structure. The main objective is to propose a general harmonization between the Controller of the closed loop and the Evolutionary Algorithm. Some details concerning the implementation of the closed loop and Controller are described. The impact of the RHC’s prediction technique upon the control sequences’ encoding is also analyzed. Two general structure Controllers are proposed, one of them conceived to cope with restrictive time constraints. Practical ideas have been illustrated through a case study: the well-known optimal control of a fed-batch reactor for ethanol production. This time, our implementation achieves a closed-loop solution. The results from the programs and simulation series validate the Controllers, EAs, and the closed-loop structure. Generally speaking, the association between RHC and EA can be a realistic solution to optimal process control.
Dynamic Left Intraventricular Obstruction Phenotype in Takotsubo Syndrome
Authors: Di Vece Davide , Silverio Angelo , Bellino Michele , Galasso Gennaro , Vecchione Carmine , La Canna Giovanni , Citro Rodolfo
Published: July 2021

Takotsubo syndrome (TTS) is characterized by acute, generally transient left ventricular (LV) dysfunction. Although TTS has been long regarded as a benign condition, recent evidence showed that rate of acute complications and in-hospital mortality is comparable to that of patients with acute coronary syndrome. In particular, the prevalence of cardiogenic shock ranges between 6% and 20%. In this setting, detection of mechanisms leading to cardiogenic shock can be challenging. Besides a severely impaired systolic function, onset of LV outflow tract obstruction (LVOTO) together with mitral regurgitation related to systolic anterior motion of mitral valve leaflets can lead to hemodynamic instability. Early identification of LVOTO with echocardiography is crucial and has important implications on selection of the appropriate therapy. Application of short-acting b1-selective betablockers and prudent administration of fluids might help to resolve LVOTO. Conversely, inotrope agents may increase basal hypercontractility and worsen the intraventricular pressure gradient. To date, outcomes and management of patients with TTS complicated by LVOTO as yet has not been comprehensively investigated.
Distinct Compartmentalization of Microbial Community and Potential Metabolic Function in the Fruiting Body of Tricholoma matsutake
Authors: Liu Dong , Perez-Moreno Jesús , Zhang Peng , Wang Ran , Chater Caspar C. C. , Yu Fuqiang
Published: July 2021

The uniquely compartmentalized fruiting body structure of the ectomycorrhizal fungus (EMF) Tricholoma matsutake, is a hotspot of microbial habitation and interaction. However, microbial diversity within this microniche structure of the EMF is rarely investigated. Furthermore, there is limited information concerning microbiomes associated with sporomes belonging to the ubiquitous fungal phylum Basidiomycota, particularly with respect to fungus-EMF interactions. In this study, we conducted high throughput sequencing, using ITS (fungal) and 16S rRNA (bacterial) marker genes to characterize and compare fruiting body microbiomes in the outer (pileipellis and stipitipellis) and inner layers (pileum context, stipe context, and lamellae) of the fruiting body of T. matsutake. Our results show the number of unique bacterial operational taxonomic units (OTUs) among the different compartments ranged from 410 to 499 and was more than double that of the shared/common OTUs (235). Micrococcales, Bacillales, Caulobacter, and Sphingomonas were the primary significant bacterial taxa within the different compartments of the dissected T. matsutake fruiting body. Non-parametric multivariate analysis of variance showed significant compartmental differences for both the bacterial and the fungal community structure within the T. matsutake fruiting body. The metabolic profiling revealed putative metabolisms (of amino acids, carbohydrates, and nucleotides) and the biosynthesis of secondary metabolites to be highly enriched in outer layers; in the inner parts, the metabolisms of energy, cofactors, vitamins, and lipids were significantly higher. This study demonstrates for the first time the distinct compartmentalization of microbial communities and potential metabolic function profiles in the fruiting body of an economically important EMF T. matsutake.
Soil Mycobiome Is Shaped by Vegetation and Microhabitats: A Regional-Scale Study in Southeastern Brazil
Authors: Yamauchi Danielle Hamae , Garcia Garces Hans , Teixeira Marcus de Melo , Rodrigues Gabriel Fellipe Barros , Ullmann Leila Sabrina , Garcia Garces Adalberto , Hebeler-Barbosa Flavia , Bagagli Eduardo
Published: July 2021

Soil is the principal habitat and reservoir of fungi that act on ecological processes vital for life on Earth. Understanding soil fungal community structures and the patterns of species distribution is crucial, considering climatic change and the increasing anthropic impacts affecting nature. We evaluated the soil fungal diversity in southeastern Brazil, in a transitional region that harbors patches of distinct biomes and ecoregions. The samples originated from eight habitats, namely: semi-deciduous forest, Brazilian savanna, pasture, coffee and sugarcane plantation, abandoned buildings, owls’ and armadillos’ burrows. Forty-four soil samples collected in two periods were evaluated by metagenomic approaches, focusing on the high-throughput DNA sequencing of the ITS2 rDNA region in the Illumina platform. Normalized difference vegetation index (NDVI) was used for vegetation cover analysis. NDVI values showed a linear relationship with both diversity and richness, reinforcing the importance of a healthy vegetation for the establishment of a diverse and complex fungal community. The owls’ burrows presented a peculiar fungal composition, including high rates of Onygenales, commonly associated with keratinous animal wastes, and Trichosporonales, a group of basidiomycetous yeasts. Levels of organic matter and copper influenced all guild communities analyzed, supporting them as important drivers in shaping the fungal communities’ structures.
American Option Pricing with Importance Sampling and Shifted Regressions
Authors: Boire Francois-Michel , Reesor R. Mark , Stentoft Lars
Published: July 2021

This paper proposes a new method for pricing American options that uses importance sampling to reduce estimator bias and variance in simulation-and-regression based methods. Our suggested method uses regressions under the importance measure directly, instead of under the nominal measure as is the standard, to determine the optimal early exercise strategy. Our numerical results show that this method successfully reduces the bias plaguing the standard importance sampling method across a wide range of moneyness and maturities, with negligible change to estimator variance. When a low number of paths is used, our method always improves on the standard method and reduces average root mean squared error of estimated option prices by 22.5%.
N,N-Bis(hexyl α-d-acetylmannosyl) Acrylamide
Authors: Miyagawa Atsushi , Ohno Shinya , Yamamura Hatsuo
Published: July 2021

Glycosyl monomers for the assembly of multivalent ligands are typically synthesized using carbohydrates with biological functions and polymerizable functional groups such as acrylamide or styrene introduced into the carbohydrate aglycon, and monomers polymerized using a radical initiator. Herein, we report the acryloylation of 6-aminohexyl α-d-mannoside and its conversion into the glycosyl monomer bearing an acrylamide group. The general acryloylation procedure afforded the desired N-hexyl α-d-acetylmannosyl acrylamide monomer as well as an unexpected compound with a close Rf value. The compounds were separated and analyzed by nuclear magnetic resonance spectroscopy and mass spectrometry, which revealed the unknown compound to be the bivalent N,N-bis(hexyl α-d-acetylmannosyl) acrylamide monomer, which contains two hexyl mannose units and one acrylamide group. To the best of our knowledge, this side reaction has not previously been disclosed, and may be useful for the construction of multivalent sugar ligands.
Influence of Salt Support Structures on Material Jetted Aluminum Parts
Authors: Kirchebner Benedikt , Ploetz Maximilian , Rehekampff Christoph , Lechner Philipp , Volk Wolfram
Published: July 2021

Like most additive manufacturing processes for metals, material jetting processes require support structures in order to attain full 3D capability. The support structures have to be removed in subsequent operations, which increases costs and slows down the manufacturing process. One approach to this issue is the use of water-soluble support structures made from salts that allow a fast and economic support removal. In this paper, we analyze the influence of salt support structures on material jetted aluminum parts. The salt is applied in its molten state, and because molten salts are typically corrosive substances, it is important to investigate the interaction between support and build material. Other characteristic properties of salts are high melting temperatures and low thermal conductivity, which could potentially lead to remelting of already printed structures and might influence the microstructure of aluminum that is printed on top of the salt due to low cooling rates. Three different sample geometries have been examined using optical microscopy, confocal laser scanning microscopy, energy-dispersive X-ray spectroscopy and micro-hardness testing. The results indicate that there is no distinct influence on the process with respect to remelting, micro-hardness and chemical reactions. However, a larger dendrite arm spacing is observed in aluminum that is printed on salt.
1T-MoS2 Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation
Authors: Peng Qiong , Qi Xiaosi , Gong Xiu , Chen Yanli
Published: July 2021

Anchoring single metal atoms has been demonstrated as an effective strategy to boost the catalytic performance of non-noble metal 1T-MoS2 towards hydrogen evolution reaction (HER). However, the dual active sites on 1T-MoS2 still remain a great challenge. Here, first-principles calculations were performed to systematically investigate the electrocatalytic HER activity of single and dual transition metal (TM) atoms bound to the 1T-MoS2 monolayer (TM@1T-MoS2). The resulted Ti@1T-MoS2 exhibits excellent structural stability, near-thermoneutral adsorption of H* and ultralow reaction barrier (0.15 eV). It is a promising single metal atom catalyst for HER, outperformed the reported Co, Ni and Pd anchoring species. Surprisingly, by further introducing Pd atoms coordinated with S atoms or S vacancies on the Ti@1T-MoS2 surface, the resulted catalyst not only maintains the high HER activity of Ti sites, but also achieves new dual active moiety due to the appropriate H* adsorption free energy on Pd sites. This work is of great significance for realizing dual active centers on 1T-MoS2 nanosheets and offers new thought for developing high-performance electrocatalysts for HER.
Impact of the Allowed Compositional Range of Additively Manufactured 316L Stainless Steel on Processability and Material Properties
Authors: Großwendt Felix , Becker Louis , Röttger Arne , Chehreh Abootorab Baqerzadeh , Strauch Anna Luise , Uhlenwinkel Volker , Lentz Jonathan , Walther Frank , Fechte-Heinen Rainer , Weber Sebastian , Theisen Werner
Published: July 2021

This work aims to show the impact of the allowed chemical composition range of AISI 316L stainless steel on its processability in additive manufacturing and on the resulting part properties. ASTM A276 allows the chromium and nickel contents in 316L stainless steel to be set between 16 and 18 mass%, respectively, 10 and 14 mass%. Nevertheless, the allowed compositional range impacts the microstructure formation in additive manufacturing and thus the properties of the manufactured components. Therefore, this influence is analyzed using three different starting powders. Two starting powders are laboratory alloys, one containing the maximum allowed chromium content and the other one containing the maximum nickel content. The third material is a commercial powder with the chemical composition set in the middle ground of the allowed compositional range. The materials were processed by laser-based powder bed fusion (PBF-LB/M). The powder characteristics, the microstructure and defect formation, the corrosion resistance, and the mechanical properties were investigated as a function of the chemical composition of the powders used. As a main result, solid-state cracking could be observed in samples additively manufactured from the starting powder containing the maximum nickel content. This is related to a fully austenitic solidification, which occurs because of the low chromium to nickel equivalent ratio. These cracks reduce the corrosion resistance as well as the elongation at fracture of the additively manufactured material that possesses a low chromium to nickel equivalent ratio of 1.0. A limitation of the nickel equivalent of the 316L type steel is suggested for PBF-LB/M production. Based on the knowledge obtained, a more detailed specification of the chemical composition of the type 316L stainless steel is recommended so that this steel can be PBF-LB/M processed to defect-free components with the desired mechanical and chemical properties.
Structure and Thermodynamics of Silicon Oxycarbide Polymer-Derived Ceramics with and without Mixed-Bonding
Authors: Sugie Casey , Navrotsky Alexandra , Lauterbach Stefan , Kleebe Hans-Joachim , Mera Gabriela
Published: July 2021

Silicon oxycarbides synthesized through a conventional polymeric route show characteristic nanodomains that consist of sp2 hybridized carbon, tetrahedrally coordinated SiO4, and tetrahedrally coordinated silicon with carbon substitution for oxygen, called “mixed bonds.” Here we synthesize two preceramic polymers possessing both phenyl substituents as unique organic groups. In one precursor, the phenyl group is directly bonded to silicon, resulting in a SiOC polymer-derived ceramic (PDC) with mixed bonding. In the other precursor, the phenyl group is bonded to the silicon through Si-O-C bridges, which results in a SiOC PDC without mixed bonding. Radial breathing-like mode bands in the Raman spectra reveal that SiOC PDCs contain carbon nanoscrolls with spiral-like rolled-up geometry and open edges at the ends of their structure. Calorimetric measurements of the heat of dissolution in a molten salt solvent show that the SiOC PDCs with mixed bonding have negative enthalpies of formation with respect to crystalline components (silicon carbide, cristobalite, and graphite) and are more thermodynamically stable than those without. The heats of formation from crystalline SiO2, SiC, and C of SiOC PDCs without mixed bonding are close to zero and depend on the pyrolysis temperature. Solid state MAS NMR confirms the presence or absence of mixed bonding and further shows that, without mixed bonding, terminal hydroxyls are bound to some of the Si-O tetrahedra. This study indicates that mixed bonding, along with additional factors, such as the presence of terminal hydroxyl groups, contributes to the thermodynamic stability of SiOC PDCs.
Determination of the PIC700 Ceramic’s Complex Piezo-Dielectric and Elastic Matrices from Manageable Aspect Ratio Resonators
Authors: Pardo Lorena , García Álvaro , Schubert Franz , Kynast Antje , Scholehwar Timo , Jacas Alfredo , Bartolomé José F.
Published: July 2021

Achieving good piezoelectric properties, such as the widely reported d33 charge coefficient, is a good starting point in establishing the potential applicability of piezoceramics. However, piezoceramics are only completely characterized by consistent piezoelectric-elastic-dielectric material coefficient matrices in complex form, i.e., including all losses. These matrices, which define the various alternative forms of the constitutive equations of piezoelectricity, are required for reliable virtual prototyping in the design of new devices. To meet this need, ten precise and accurate piezoelectric dielectric and elastic coefficients of the material, including all losses, must be determined for each alternative. Due to the difficulties arising from the coupling of modes when using the resonance method, this complete set of parameters is scarcely reported. Bi0.5Na0.5TiO3-based solid solutions are already commercially available in Europe and Japan. Here, we report a case study of the determination of these sets of material coefficients (diα, giα, eiα and hiα; sE,Dαβ and cE,Dαβ; εTik and εSik; and βTik and βSik), including all losses, of the commercial PIC700 eco-piezoceramic. Plate, disk, and cylinder ceramic resonators of a manageable aspect ratio were used to obtain all the material coefficients. The validation procedure of the matrices is also given by FEA modeling of the considered resonators.
Influence of Laser Treatment on the Corrosion Resistance of Cr3C2-25(Ni20Cr) Cermet Coating
Authors: Scendo Mieczyslaw , Zorawski Wojciech , Staszewska-Samson Katarzyna , Goral Anna
Published: July 2021

The influence of the laser treatment on the corrosion resistance of the Cr3C2-25(Ni20Cr) cermet coating on the Al7075 (EN, AW-7075) substrate (Cr3C2-25(Ni20Cr)/Al7075) was investigated. The coating was produced by the cold sprayed (CS) method. The tested coatings were irradiated with a laser spot speed of 600 mm/min, 800 mm/min, and 1000 mm/min. The mechanical properties of the Cr3C2-25(Ni20Cr)/Al7075 were characterized by microhardness (HV) measurements. The surface and microstructure of the specimens were observed by ascanning electron microscope (SEM) and other assistive techniques. The corrosion test of materials wascarried out by using the electrochemical method in the acidic chloride solution. Cermet coatings perfectly protect the Al7075 substrate against contact with an aggressive corrosion environment. The laser remelting process of the Cr3C2-25(Ni20Cr) layer caused the homogenization of the structure cermet coatings. The irradiation with the laser beam eliminates microcracks and pores on the Cr3C2-25(Ni20Cr) surface. However, the best effect of improving the anti-corrosion properties of cermet coating was obtained for the lowest laser spot speed (i.e., 600 mm/min). It was found that the corrosion rate of the Cr3C2-25(Ni20Cr) cermet coating was reduced by more than two times compared to the highest speed of the laser spot.
Magnetic Field-Assisted Photocatalytic Degradation of Organic Pollutants over Bi1−xRxFeO3 (R = Ce, Tb; x = 0.00, 0.05, 0.10 and 0.15) Nanostructures
Authors: Dhanalakshmi Radhalayam , Giridharan Nambi Venkatesan , Denardin Juliano C.
Published: July 2021

Magnetic-field-accelerated photocatalytic degradation of the phenol red (PR) as a model organic pollutant was studied using rare-earth elements modified BiFeO3 (Bi1−xRxFeO3 (R = Ce, Tb; x = 0.0, 0.05, 0.10 and 0.15); BFO: RE) nanostructures. The nanostructures were prepared via the hydrothermal process and their morphological, structural, functional, optical and magnetic features were investigated in detail. The effect of magnetic fields (MFs) on photocatalysis were examined by applying the different MFs under visible light irradiation. The enhanced photodegradation efficiencies were achieved by increasing the MF up to 0.5T and reduced at 0.7T for the compositions x = 0.10 in both Ce and Tb substituted BFO. Further, mineralization efficiencies of PR, reproducibility of MF-assisted photocatalysis, stability and recyclability of BFO: RE nanostructures were also tested.
Template-Assisted Iron Nanowire Formation at Different Electrolyte Temperatures
Authors: Kac Malgorzata , Mis Anna , Dubiel Beata , Kowalski Kazimierz , Zarzycki Arkadiusz , Dobosz Iwona
Published: July 2021

We studied the morphology, structure, and magnetic properties of Fe nanowires that were electrodeposited as a function of the electrolyte temperature. The nucleation mechanism followed instantaneous growth. At low temperatures, we observed an increase of the total charge reduced into the templates, thus suggesting a significant increase in the degree of pore filling. Scanning electron microscopy images revealed smooth nanowires without any characteristic features that would differentiate their morphology as a function of the electrolyte temperature. X-ray photoelectron spectroscopy studies indicated the presence of a polycarbonate coating that covered the nanowires and protected them against oxidation. The X-ray diffraction measurements showed peaks coming from the polycrystalline Fe bcc structure without any traces of the oxide phases. The crystallite size decreased with an increasing electrolyte temperature. The transmission electron microscopy measurements proved the fine-crystalline structure and revealed elongated crystallite shapes with a columnar arrangement along the nanowire. Mössbauer studies indicated a deviation in the magnetization vector from the normal direction, which agrees with the SQUID measurements. An increase in the electrolyte temperature caused a rise in the out of the membrane plane coercivity. The studies showed the oxidation resistance of the Fe nanowires deposited at elevated electrolyte temperatures.
Scaling Scientific Cellular Automata Microstructure Evolution Model of Static Recrystallization toward Practical Industrial Calculations
Authors: Sitko Mateusz , Banaś Krzysztof , Madej Lukasz
Published: July 2021

An attempt to bridge the gap between capabilities offered by advanced full-field microstructure evolution models based on the cellular automata method and their practical applications to daily industrial technology design was the goal of the work. High-performance parallelization techniques applied to the cellular automata static recrystallization (CA-SRX) model were selected as a case study. Basic assumptions of the CA-SRX model and developed modifications allowing high-performance computing are presented within the paper. Particular attention is placed on the development of the parallel computation scheme allowing numerical simulations even for a large volume of material. The development of new approaches to handle communication within the distributed environment is also addressed in the paper as a means to obtain higher computational efficiency. Evaluation of model limits was based on the scalability analysis. The investigation was carried out for the 3D and 2D case studies. Therefore, the complex static recrystallization cellular automata simulation taking into account the influence of recovery, nucleation based on accumulated energy, and the progress of recrystallization as a function of stored energy and grain boundary mobility with high-performance computing capabilities is now possible. The research highlighted that parallelization is more effective with an increasing number of cellular automata cells processed during the entire simulation. It was also proven that the developed parallelization scheme and communication mechanism provides a possibility of obtaining scaled speedup over 700 times for 2D and over 800 times for 3D computational domains, which is crucial for future applications in industrial practice. Therefore, the presented approach’s main advantage is based on the possibility of running the calculation based on input data obtained directly from high-resolution 3D imaging of the microstructure. With that, the full immersion of the experimental results into the numerical model is possible. The second novelty aspect of this work is related to the identification of the quality of model predictions as a function of model size reductions.
Optically Active TiO2:Er Thin Films Deposited by Magnetron Sputtering
Authors: Kot Anna , Radecka Marta , Dorosz Dominik , Zakrzewska Katarzyna
Published: July 2021

Titanium dioxide photoanodes for hydrogen generation suffer from a profound mismatch between the optical absorption of TiO2 and the solar spectrum. To solve the problem of low solar-to-chemical efficiency, optically active materials are proposed. In this work, TiO2 thin films containing erbium were deposited by radio frequency RF magnetron sputtering under ultrahigh vacuum conditions UHV. Morphology, structural, optical and electronic properties were studied. TiO2:Er thin films are homogenous, with uniform distribution of Er ions and high transparency over the visible VIS range of the light spectrum. However, a profound 0.4 eV blue shift of the fundamental absorption edge with respect to undoped TiO2 was observed, which can be attributed either to the size effect due to amorphization of TiO2 host or to the onset of precipitation of Er2Ti2O7 nanocrystals. Near-infrared NIR to VIS up-conversion is demonstrated upon excitation at 980 nm, while strong green photoluminescence at 525 and 550 nm occurs upon photon absorption at 488 nm.
Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi2Te3) System Compounds
Authors: Ma Weiliang , Record Marie-Christine , Tian Jing , Boulet Pascal
Published: July 2021

Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi2Te3) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5. All the fully relaxed Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5 compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for p-type Bi2Te3, PbBi2Te4, PbBi4Te7 and Pb2Bi2Te5, respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi2Te3 and PbBi2Te4. This study shows that the TE performance of the n(PbTe)-m(Bi2Te3) compounds is modified under strains.
The Effect of Incorporating Industrials Wastewater on Durability and Long-Term Strength of Concrete
Authors: Nasseralshariati Ehsan , Mohammadzadeh Danial , Karballaeezadeh Nader , Mosavi Amir , Reuter Uwe , Saatcioglu Murat
Published: July 2021

Concrete, as one of the essential construction materials, is responsible for a vast amount of emissions. Using recycled materials and gray water can considerably contribute to the sustainability aspect of concrete production. Thus, finding a proper replacement for fresh water in the production of concrete is significant. The usage of industrial wastewater instead of water in concrete is considered in this paper. In this study, 450 concrete samples are produced with different amounts of wastewater. The mechanical parameters, such as slump, compressive strength, water absorption, tensile strength, electrical resistivity, rapid freezing, half-cell potential and appearance, are investigated, and a specific concentration and impurities of wastewater that cause a 10% compressive strength reduction were found. The results showed that the usage of industrial wastewater does not significantly change the main characteristics of concrete. Although increasing the concentration of wastewater can decrease the durability and strength features of concrete nonlinearly, the negative effects on durability tests are more conspicuous, as utilizing concentrated wastewaters disrupt the formation of appropriate air voids, pore connectivity and pore-size distribution in the concrete.
Effect of Uniaxial Fatigue Aging and Fabric Orientation on Low Impact Velocity Response of Glass Fibers/Elium Acrylic Composite Laminates
Authors: Libura Tomasz , Matadi Boumbimba Rodrigue , Rusinek Alexis , Kowalewski Zbigniew L. , Szymczak Tadeusz , Gerard Pierre
Published: July 2021

Impact resistance is one of the most critical features of composite structures, and therefore, its examination for a new material has a fundamental importance. This paper is devoted to the characterization of the fully recyclable thermoplastic ELIUM acrylic resin reinforced by glass fabric woven, which belongs to a new category of materials requiring advanced testing before their application in responsible elements of engineering structures. Its high strength, low weight as well as low production cost give excellent opportunities for its wide application in the automotive industry as a replacement of the thermoset-based laminates. The study presents an experimental work concerning the effect of damage due to low and high cyclic fatigue aging of two groups of specimens, first with the woven fabric orientations of [0°/90°]4 and secondly with [45°/45°]4, on the low impact velocity properties. The impact resistance was measured in terms of load peak, absorbed energy, penetration threshold and damage analysis. The low velocity impact results indicate that the uniaxial cyclic loading (fatigue aging) of the material leads to the reduction of impact resistance, especially at the high impact energy levels. Scanning Electron Microscopy (SEM) and Computed Tomography (CT) scan observations reveal that the damage area grows with the increase of both strain amplitude and impact energy.
Shear Capacity of Reinforced Concrete Beams under Monotonic and Cyclic Loads: Experiments and Computational Models
Authors: Bacharz Kamil , Goszczyńska Barbara
Published: July 2021

The paper reports the results of a comparative analysis of the experimental shear capacity obtained from the tests of reinforced concrete beams with various static schemes, loading modes and programs, and the shear capacity calculated using selected models. Single-span and two-span reinforced concrete beams under monotonic and cyclic loads were considered in the analysis. The computational models were selected based on their application to engineering practice, i.e., the approaches implemented in the European and US provisions. Due to the changing strength characteristics of concrete, the analysis was also focused on concrete contribution in the shear capacity of reinforced concrete beams in the cracked phase and on the angle of inclination of diagonal struts. During the laboratory tests, a modern ARAMIS digital image correlation (DIC) system was used for tracking the formation and development of diagonal cracks.
Investigation of Post-Processing of Additively Manufactured Nitinol Smart Springs with Plasma-Electrolytic Polishing
Authors: Stepputat Vincent N. , Zeidler Henning , Safranchik Daniel , Strokin Evgeny , Böttger-Hiller Falko
Published: July 2021

Additive manufacturing of Nitinol is a promising field, as it can circumvent the challenges associated with its conventional production processes and unlock unique advantages. However, the accompanying surface features such as powder adhesions, spatters, ballings, or oxide discolorations are undesirable in engineering applications and therefore must be removed. Plasma electrolytic polishing (PeP) might prove to be a suitable finishing process for this purpose, but the effects of post-processing on the mechanical and functional material properties of additively manufactured Nitinol are still largely unresearched. This study seeks to address this issue. The changes on and in the part caused by PeP with processing times between 2 and 20 min are investigated using Nitinol compression springs manufactured by Laser Beam Melting. As a benchmark for the scanning electron microscope images, the differential scanning calorimetry (DSC) measurements, and the mechanical load test cycles, conventionally fabricated Nitinol springs of identical geometry with a medical grade polished surface are used. After 5 min of PeP, a glossy surface free of powder adhesion is achieved, which is increasingly levelled by further polishing. The shape memory properties of the material are retained without a shift in the transformation temperatures being detectable. The decreasing spring rate is primarily attributable to a reduction in the effective wire diameter. Consequently, PeP has proven to be an applicable and effective post-processing method for additively manufactured Nitinol.
Reducing Efficiency of Fucoxanthin in Diatom Mediated Biofabrication of Gold Nanoparticles
Authors: Roychoudhury Piya , Dąbek Przemysław , Gloc Michał , Golubeva Aleksandra , Dobrucka Renata , Kurzydłowski Krzysztof , Witkowski Andrzej
Published: July 2021

In the present investigation, fucoxanthin—one of the major pigments in diatoms—has been extracted from Nanofrustulum shiloi SZCZM1342, and its reducing efficiency in the biogenesis of gold nanoparticles (GNPs) was checked. Fucoxanthin extracted from golden-brown cells of N. shiloi was compared to the healthy, growing biomass of N. shiloi and standard fucoxanthin after separate exposure to 25 mg L−1 aqueous hydrogen tetrachloroaurate solutions at room temperature. Isolated and standard fucoxanthin were found to be able to reduce gold ions within 12 h whereas, the whole biomass turned pink in color after 72 h of reaction. The synthesized particles were characterized by UV-vis spectroscopy, scanning electron microscopy (SEM) and transmission electron microscopy (TEM). UV–vis spectroscopy of purple-colored suspensions showed the absorption band at approximately 520–545 nm, indicating a strong positive signal for GNP synthesis. The SEM study revealed the deposition of GNPs on siliceous frustules of metal-treated diatom cells. The TEM analysis confirmed the GNPs synthesized by whole biomass are triangular, spherical and hexagonal in nature, whereas the particles produced by extracted and standard fucoxanthin are all spherical in nature. This study demonstrates the involvement of fucoxanthin in the reduction of gold ions and subsequent production of gold nanospheres.
Theoretical Prediction Method for Erosion Damage of Horizontal Pipe by Suspended Particles in Liquid–Solid Flows
Authors: Liu Guoqiang , Zhang Wenzhe , Zhang Liang , Cheng Jiarui
Published: July 2021

In order to study the erosion of a pipe wall via a liquid–solid suspension flow, a two-phase flow model combined with an erosion forecasting model for multiparticle impact on horizontal pipe wall surfaces was established in this work on the basis of low-cycle fatigue theory. In the model establishment process, the effects of particle motion and material damage were considered, and a simplified method for predicting horizontal wall erosion was obtained. The calculated results showed that the particles impact the wall at a small angle of most liquid flow velocities, causing cutting erosion damage of the wall. The settling velocity and fluctuating velocity of the particles together determine the radial velocity of the particles, which affects the impact angle of the particles. The cutting erosion caused by the small-angle impact of the particles in the pipe is more likely to cause rapid loss of the wall material. Therefore, the pipe wall is usually evenly thinned.
Spectroscopic Analysis of Rare-Earth Silicide Structures on the Si(111) Surface
Authors: Sanna Simone , Plaickner Julian , Holtgrewe Kris , Wettig Vincent M. , Speiser Eugen , Chandola Sandhya , Esser Norbert
Published: July 2021

Two-dimensional rare-earth silicide layers deposited on silicon substrates have been intensively investigated in the last decade, as they can be exploited both as Ohmic contacts or as photodetectors, depending on the substrate doping. In this study, we characterize rare-earth silicide layers on the Si(111) surface by a spectroscopic analysis. In detail, we combine Raman and reflectance anisotropy spectroscopy (RAS) with first-principles calculations in the framework of the density functional theory. RAS suggests a weakly isotropic surface, and Raman spectroscopy reveals the presence of surface localized phonons. Atomistic calculations allow to assign the detected Raman peaks to phonon modes localized at the silicide layer. The good agreement between the calculations and the measurements provides a strong argument for the employed structural model.
Mechanical, Structural and Electronic Properties of CO2 Adsorbed Graphitic Carbon Nitride (g-C3N4) under Biaxial Tensile Strain
Authors: Qu Li-Hua , Zhong Chong-Gui , Zhou Peng-Xia , Zhang Jian-Min
Published: July 2021

We investigate mechanical, structural and electronic properties of CO2 adsorbed graphitic carbon nitride (g-C3N4) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO2 adsorbed g-C3N4 system increases and then decreases linearly with the increasing biaxial strain, reaching maximum at 0.12 strain. This is primarily caused by the plane N–C stretching of the g-C3N4. Furthermore, both the Perdew-Burke-Ernzerhof (PBE) and Heyd- Scuseria-Ernzerhof screened hybrid functional (HSE06) band gaps show direct-indirect transitions under biaxial tensile strain and have the maximum also at 0.12 strain. It is found that there is large dipole transition matrix element around Γ point, leading high optical absorption coefficients of the deformed adsorption system, which would be of great use for the applications of new elastic nanoelectronic and optoelectronic devices.
Evaluation of Two Amendments (Biochar and Acid Mine Drainage Sludge) on Arsenic Contaminated Soil Using Chemical, Biological, and Ecological Assessments
Authors: Kim Min-Suk , Lee Sang-Hwan , Park Hyun , Kim Jeong-Gyu
Published: July 2021

Various types of organic and inorganic materials are widely examined and applied into the arsenic (As) contaminated soil to stabilize As bioavailability and to enhance soil quality as an amendment. This study deals with two types of amendments: biochar for organic amendment and acid mine drainage sludge (AMDS) for inorganic amendment. Each amendment was applied in two types of As contaminated soils: one showed low contaminated concentration and acid property and the other showed high contaminated concentration and alkali property. In order to comprehensively evaluate the effect of amendments on As contaminated soil, chemical (As bioavailability), biological phytotoxicity (Lactuca sativa), soil respiration activity, dehydrogenase activity, urease activity, ß-glucosidase activity, and acid/alkali phosphomonoesterase activity, an ecological (total bacterial cells and total metagenomics DNA at the phylum level) assessment was conducted. Both amendments increased soil pH and dissolved organic carbon (DOC), which changes the bioavailability of As. In reducing phytotoxicity to As, the AMDS was the most effective regardless of soil types. Although soil enzyme activity results were not consistent with amendments types and soil types, bacterial diversity was increased after amendment application in acid soil. In acid soil, the results of principal component analysis represented that AMDS contributes to improve soil quality through the reduction in As bioavailability and the correction of soil pH from acidic to neutral condition, despite the increases in DOC. However, soil DOC had a negative effect on As bioavailability, phytotoxicity and some enzyme activity in alkali soil. Taken together, it is necessary to comprehensively evaluate the interaction of chemical, biological, and ecological properties according to soil pH in the decision-making stages for the selection of appropriate soil restoration material.