bluuebunny/crossref_metadata_2025 huggingface dataset:
In-Silico Evaluation of Genetic Alterations in Ovarian Carcinoma and Therapeutic Efficacy of NSC777201, as a Novel Multi-Target Agent for TTK, NEK2, and CDK1
Authors: Khedkar Harshita Nivrutti , Wang Yu-Chi , Yadav Vijesh Kumar , Srivastava Prateeti , Lawal Bashir , Mokgautsi Ntlotlang , Sumitra Maryam Rachmawati , Wu Alexander T. H. , Huang Hsu-Shan
Published: May 2021

Ovarian cancer is often detected at the advanced stages at the time of initial diagnosis. Early-stage diagnosis is difficult due to its asymptomatic nature, where less than 30% of 5-year survival has been noticed. The underlying molecular events associated with the disease’s pathogenesis have yet to be fully elucidated. Thus, the identification of prognostic biomarkers as well as developing novel therapeutic agents for targeting these markers become relevant. Herein, we identified 264 differentially expressed genes (DEGs) common in four ovarian cancer datasets (GSE14407, GSE18520, GSE26712, GSE54388), respectively. We constructed a protein-protein interaction (PPI) interaction network with the overexpressed genes (72 genes) and performed gene enrichment analysis. In the PPI networks, three proteins; TTK Protein Kinase (TTK), NIMA Related Kinase 2 (NEK2), and cyclin-dependent kinase (CDK1) with higher node degrees were further evaluated as therapeutic targets for our novel multi-target small molecule NSC777201. We found that the upregulated DEGs were enriched in KEGG and gene ontologies associated with ovarian cancer progression, female gamete association, otic vesicle development, regulation of chromosome segregation, and therapeutic failure. In addition to the PPI network, ingenuity pathway analysis also implicate TTK, NEK2, and CDK1 in the elevated salvage pyrimidine and pyridoxal pathways in ovarian cancer. The TTK, NEK2, and CDK1 are over-expressed, demonstrating a high frequency of genetic alterations, and are associated with poor prognosis of ovarian cancer cohorts. Interestingly, NSC777201 demonstrated anti-proliferative and cytotoxic activities (GI50 = 1.6 µM~1.82 µM and TGI50 = 3.5 µM~3.63 µM) against the NCI panels of ovarian cancer cell lines and exhibited a robust interaction with stronger affinities for TTK, NEK2, and CDK1, than do the standard drug, paclitaxel. NSC777201 displayed desirable properties of a drug-like candidate and thus could be considered as a novel small molecule for treating ovarian carcinoma.
Serotonin Promotes Serum Albumin Interaction with the Monomeric Amyloid β Peptide
Authors: Litus Ekaterina , Kazakov Alexey , Deryusheva Evgenia , Nemashkalova Ekaterina , Shevelyova Marina , Nazipova Aliya , Permyakova Maria , Raznikova Elena , Uversky Vladimir , Permyakov Sergei
Published: May 2021

Prevention of amyloid β peptide (Aβ) deposition via facilitation of Aβ binding to its natural depot, human serum albumin (HSA), is a promising approach to preclude Alzheimer’s disease (AD) onset and progression. Previously, we demonstrated the ability of natural HSA ligands, fatty acids, to improve the affinity of this protein to monomeric Aβ by a factor of 3 (BBRC, 510(2), 248–253). Using plasmon resonance spectroscopy, we show here that another HSA ligand related to AD pathogenesis, serotonin (SRO), increases the affinity of the Aβ monomer to HSA by a factor of 7/17 for Aβ40/Aβ42, respectively. Meanwhile, the structurally homologous SRO precursor, tryptophan (TRP), does not affect HSA’s affinity to monomeric Aβ, despite slowdown of the association and dissociation processes. Crosslinking with glutaraldehyde and dynamic light scattering experiments reveal that, compared with the TRP-induced effects, SRO binding causes more marked changes in the quaternary structure of HSA. Furthermore, molecular docking reveals distinct structural differences between SRO/TRP complexes with HSA. The disintegration of the serotonergic system during AD pathogenesis may contribute to Aβ release from HSA in the central nervous system due to impairment of the SRO-mediated Aβ trapping by HSA.
The Combined Influence of Magnesium and Insulin on Central Metabolic Functions and Expression of Genes Involved in Magnesium Homeostasis of Cultured Bovine Adipocytes
Authors: Becker Sandra K. , Sponder Gerhard , Sandhu Mansur A. , Trappe Susanne , Kolisek Martin , Aschenbach Jörg R.
Published: May 2021

At the onset of lactation, dairy cows suffer from insulin resistance, insulin deficiency or both, similar to human diabetes, resulting in lipolysis, ketosis and fatty liver. This work explored the combined effects of different levels of magnesium (0.1, 0.3, 1 and 3 mM) and insulin (25, 250 and 25,000 pM) on metabolic pathways and the expression of magnesium-responsive genes in a bovine adipocyte model. Magnesium starvation (0.1 mM) and low insulin (25 pM) independently decreased or tended to decrease the accumulation of non-polar lipids and uptake of the glucose analog 6-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-6-deoxyglucose (6-NBDG). Activity of glycerol 3-phosphate dehydrogenase (GPDH) was highest at 25 pM insulin and 3 mM magnesium. Expression of SLC41A1 and SLC41A3 was reduced at 0.1 mM magnesium either across insulin concentrations (SLC41A1) or at 250 pM insulin (SLC41A3). MAGT1 expression was reduced at 3 mM magnesium. NIPA1 expression was reduced at 3 mM and 0.1 mM magnesium at 25 and 250 pM insulin, respectively. Expression of SLC41A2, CNNM2, TRPM6 and TRPM7 was not affected. We conclude that magnesium promotes lipogenesis in adipocytes and inversely regulates the transcription of genes that increase vs. decrease cytosolic magnesium concentration. The induction of GAPDH activity by surplus magnesium at low insulin concentration can counteract excessive lipomobilization.
Proteomics and Post-Translational Modifications of Starch Biosynthesis-Related Proteins in Developing Seeds of Rice
Authors: Tappiban Piengtawan , Ying Yining , Xu Feifei , Bao Jinsong
Published: May 2021

Rice (Oryza sativa L.) is a foremost staple food for approximately half the world’s population. The components of rice starch, amylose, and amylopectin are synthesized by a series of enzymes, which are responsible for rice starch properties and functionality, and then affect rice cooking and eating quality. Recently, proteomics technology has been applied to the establishment of the differentially expressed starch biosynthesis-related proteins and the identification of posttranslational modifications (PTMs) target starch biosynthesis proteins as well. It is necessary to summarize the recent studies in proteomics and PTMs in rice endosperm to deepen our understanding of starch biosynthesis protein expression and regulation, which will provide useful information to rice breeding programs and industrial starch applications. The review provides a comprehensive summary of proteins and PTMs involved in starch biosynthesis based on proteomic studies of rice developing seeds. Starch biosynthesis proteins in rice seeds were differentially expressed in the developing seeds at different developmental stages. All the proteins involving in starch biosynthesis were identified using proteomics methods. Most starch biosynthesis-related proteins are basically increased at 6–20 days after flowering (DAF) and decreased upon the high-temperature conditions. A total of 10, 14, 2, 17, and 7 starch biosynthesis related proteins were identified to be targeted by phosphorylation, lysine acetylation, succinylation, lysine 2-hydroxyisobutyrylation, and malonylation, respectively. The phosphoglucomutase is commonly targeted by five PTMs types. Research on the function of phosphorylation in multiple enzyme complex formation in endosperm starch biosynthesis is underway, while the functions of other PTMs in starch biosynthesis are necessary to be conducted in the near future.
NKL Homeobox Gene VENTX Is Part of a Regulatory Network in Human Conventional Dendritic Cells
Authors: Nagel Stefan , Pommerenke Claudia , Meyer Corinna , Drexler Hans G.
Published: May 2021

Recently, we documented a hematopoietic NKL-code mapping physiological expression patterns of NKL homeobox genes in human myelopoiesis including monocytes and their derived dendritic cells (DCs). Here, we enlarge this map to include normal NKL homeobox gene expressions in progenitor-derived DCs. Analysis of public gene expression profiling and RNA-seq datasets containing plasmacytoid and conventional dendritic cells (pDC and cDC) demonstrated HHEX activity in both entities while cDCs additionally expressed VENTX. The consequent aim of our study was to examine regulation and function of VENTX in DCs. We compared profiling data of VENTX-positive cDC and monocytes with VENTX-negative pDC and common myeloid progenitor entities and revealed several differentially expressed genes encoding transcription factors and pathway components, representing potential VENTX regulators. Screening of RNA-seq data for 100 leukemia/lymphoma cell lines identified prominent VENTX expression in an acute myelomonocytic leukemia cell line, MUTZ-3 containing inv(3)(q21q26) and t(12;22)(p13;q11) and representing a model for DC differentiation studies. Furthermore, extended gene analyses indicated that MUTZ-3 is associated with the subtype cDC2. In addition to analysis of public chromatin immune-precipitation data, subsequent knockdown experiments and modulations of signaling pathways in MUTZ-3 and control cell lines confirmed identified candidate transcription factors CEBPB, ETV6, EVI1, GATA2, IRF2, MN1, SPIB, and SPI1 and the CSF-, NOTCH-, and TNFa-pathways as VENTX regulators. Live-cell imaging analyses of MUTZ-3 cells treated for VENTX knockdown excluded impacts on apoptosis or induced alteration of differentiation-associated cell morphology. In contrast, target gene analysis performed by expression profiling of knockdown-treated MUTZ-3 cells revealed VENTX-mediated activation of several cDC-specific genes including CSFR1, EGR2, and MIR10A and inhibition of pDC-specific genes like RUNX2. Taken together, we added NKL homeobox gene activities for progenitor-derived DCs to the NKL-code, showing that VENTX is expressed in cDCs but not in pDCs and forms part of a cDC-specific gene regulatory network operating in DC differentiation and function.
Presence of β-Lactamase-producing Enterobacterales and Salmonella Isolates in Marine Mammals
Authors: Grünzweil Olivia M. , Palmer Lauren , Cabal Adriana , Szostak Michael P. , Ruppitsch Werner , Kornschober Christian , Korus Maciej , Misic Dusan , Bernreiter-Hofer Tanja , Korath Anna D. J. , Feßler Andrea T. , Allerberger Franz , Schwarz Stefan , Spergser Joachim , Müller Elke , Braun Sascha D. , Monecke Stefan , Ehricht Ralf , Walzer Chris , Smodlaka Hrvoje , Loncaric Igor
Published: May 2021

Marine mammals have been described as sentinels of the health of marine ecosystems. Therefore, the aim of this study was to investigate (i) the presence of extended-spectrum β-lactamase (ESBL)- and AmpC-producing Enterobacterales, which comprise several bacterial families important to the healthcare sector, as well as (ii) the presence of Salmonella in these coastal animals. The antimicrobial resistance pheno- and genotypes, as well as biocide susceptibility of Enterobacterales isolated from stranded marine mammals, were determined prior to their rehabilitation. All E. coli isolates (n = 27) were screened for virulence genes via DNA-based microarray, and twelve selected E. coli isolates were analyzed by whole-genome sequencing. Seventy-one percent of the Enterobacterales isolates exhibited a multidrug-resistant (MDR) pheno- and genotype. The gene blaCMY (n = 51) was the predominant β-lactamase gene. In addition, blaTEM-1 (n = 38), blaSHV-33 (n = 8), blaCTX-M-15 (n = 7), blaOXA-1 (n = 7), blaSHV-11 (n = 3), and blaDHA-1 (n = 2) were detected. The most prevalent non-β-lactamase genes were sul2 (n = 38), strA (n = 34), strB (n = 34), and tet(A) (n = 34). Escherichia coli isolates belonging to the pandemic sequence types (STs) ST38, ST167, and ST648 were identified. Among Salmonella isolates (n = 18), S. Havana was the most prevalent serotype. The present study revealed a high prevalence of MDR bacteria and the presence of pandemic high-risk clones, both of which are indicators of anthropogenic antimicrobial pollution, in marine mammals.
Community Structure, Biodiversity and Spatiotemporal Distribution of the Black Flies (Diptera: Simuliidae) Using Malaise Traps on the Highest Mountain in Thailand
Authors: Srisuka Wichai , Sulin Chayanit , Aupalee Kittipat , Phankaen Thapanat , Taai Kritsana , Thongsahuan Sorawat , Saeung Atiporn , Takaoka Hiroyuki
Published: May 2021

Black flies form a group of small blood-sucking insects of medical and veterinary importance. This study aimed to investigate the community structure, biodiversity and spatial and temporal distribution of adult black flies in tropical rain forests, by using malaise traps in Doi Inthanon National Park, northern Thailand. Malaise traps were placed along six elevational gradients (400 m to 2500 m, above sea level) at Doi Inthanon National Park, Chiang Mai province, from December 2013 to November 2014. A total of 9406 adult female black flies belonging to five subgenera—Daviesellum (2%), Gomphostilbia (23%), Montisimulium (11%), Nevermannia (16%) and Simulium (48%)—were collected. Among 44 taxa found, S. tenebrosum complex had the highest relative abundance (11.1%), followed by the S. asakoae species-group (9.6%), the S. striatum species-group (7.7%), S. inthanonense (6.6%), S. doipuiense complex (6.4%), S. chomthongense complex (5.3%), S. chumpornense (5.1%) and S. nigrogilvum (4.1%). Two human-biting species—S. nigrogilvum and species in the S. asakoae species-group—were found in all of the collection sites with 100% species occurrence. Species richness was highest at mid elevation (1400 m), which is represented by 19 black fly species. The peak and lowest seasonal abundance was observed in the rainy and hot season, respectively. Seasonal species richness was highest in the cold season, except for that from elevation sites at 700 m, 1700 m and 2500 m. This study revealed that the malaise trap is effective in providing important data for further monitoring of the effects of environmental changes and conservation planning on the biodiversity of black flies in Doi Inthanon National Park.
New and Innovative Treatments for Neovascular Age-Related Macular Degeneration (nAMD)
Authors: Patel Prem , Sheth Veeral
Published: May 2021

Age-related macular degeneration (AMD) is one of the most common causes of vision loss. Advanced forms of AMD are seen in primarily two types—neovascular AMD (nAMD) with the presence of choroid neovascularization and non-neovascular AMD (nnAMD) with geographic atrophy. Neovascular AMD is characterized by choroidal neovascularization (CNV), which leads to a cascade of complications, including exudation, leakage, and ultimately fibrosis with photoreceptor loss. Inhibition of VEGF represents the current standard of care. However, there is a tremendous gap between the outcomes in randomized clinical trials and real-world settings. New agents for nAMD might offer the potential to improve treatment outcomes and reduce treatment of frequent intravitreal injections. We summarize all the newer molecules, their pivotal clinical trial results, and their unique mechanisms of action; these include longer-acting agents, combination strategies, sustained release, and genetic therapies.
Human Factors Influencing the Implementation of Cobots in High Volume Distribution Centres
Authors: Lambrechts Wim , Klaver Jessica S. , Koudijzer Lennart , Semeijn Janjaap
Published: May 2021

Order picking is a logistics component of warehouse operations where substantial productivity gains are possible. In this study, we investigate implementation processes of collaborative order picking robots (cobots) and focus on the influence of human factors on their implementation in high volume distribution centres. These human factors are: resistance to change; organisational culture; communication on change; and leadership. Four case companies were selected that have experience with testing and introducing several types of cobot and have successfully implemented (at least) one type of cobot over an extended period. In-depth interviews with operational decision-makers led to the identification of 66 critical incidents related to human factors. The results demonstrate the importance of planning the implementation process in phases. Employees are hesitant or resistant to the change due to a lack of information, experience, and communication. The decisive role of the team leader is crucial to implement cobots successfully, and here the individual character traits (e.g., the variance in commitment, character, and motivation) influence the process as well. Although the introduction of cobots is not yet widespread, and the negative impact on the workforce (i.e., concerning job loss) is currently low, one should be aware of the possible future implications when robotisation becomes structurally embedded. Therefore, this article calls for a stronger link between human factors and the future of work, with a specific focus on reskilling and upskilling of logistics professionals in light of robotisation, rather than binary approaches in which robots are primarily seen as a threat to the current workforce.
Dichloro(η6-p-cymene)(P,P-diphenyl-N-propyl-phosphinous amide-κP)ruthenium(II)
Authors: González-Fernández Rebeca , Crochet Pascale , Cadierno Victorio
Published: May 2021

The title compound, i.e., [RuCl2(η6-p-cymene)(PPh2NHnPr)] (2), was obtained in a 71% yield by reacting a toluene solution of the chlorophosphine complex [RuCl2(η6-p-cymene)(PPh2Cl)] (1) with two equivalents of n-propylamine at room temperature. The aminophosphine complex 2 was characterized by elemental analysis, multinuclear NMR (31P{1H}, 1H and 13C{1H}) and IR spectroscopy. In addition, its catalytic behavior in the hydration of benzonitrile was briefly explored.
5-Ethoxy-1-(4-methoxyphenyl)-5-methyl-3-phenylimidazolidine-2,4-dione
Authors: del Corte Xabier , López-Francés Adrián , Martinez de Marigorta Edorta , Palacios Francisco , Vicario Javier
Published: May 2021

The title compound is a hydantoin derivative that has been synthesized through a three-component reaction of ethyl pyruvate, p-anisidine and phenyl isocyanate. This paper provides a comprehensive spectral dataset for the title compound, including 1H and 13C{1H} NMR, IR, HRMS, and X-ray crystallography analyses. A tentative mechanism comprising two complementary pathways is provided based on additional experiments with the preformed intermediates.
Ammonium Salts of 5-(3-Chromenyl)-5H-chromeno[2,3-b]pyridines
Authors: Ryzhkova Yuliya E. , Fakhrutdinov Artem N. , Elinson Michail N.
Published: May 2021

The ammonium salts of many drugs have significantly improved the solubility and, accordingly, the bioavailability of medicinal substances in the human body. 5-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-5H-chromeno[2,3-b]pyridines are potential NPY1R ligands, which are attractive for antiobesity treatment. Ammonium salts of 5H-chromeno[2,3-b]pyridines were previously unknown. In this communication, it was found that the four-component reaction of salicylaldehyde, 2-aminoprop-1-ene-1,1,3-tricarbonitrile, 4-Hydroxy-2H-chromen-2-one and amines results in the formation of ammonium salts of 5-(3-chromenyl)-5H-chromeno[2,3-b]pyridines. The structure of these previously unknown compounds was confirmed by means of 1H, 13C NMR and IR spectroscopy, mass spectrometry and elemental analysis.
Bicontinuous Gyroid Phase of a Water-Swollen Wedge-Shaped Amphiphile: Studies with In-Situ Grazing-Incidence X-ray Scattering and Atomic Force Microscopy
Authors: Grafskaia Kseniia N. , Akhkiamova Azaliia F. , Vashurkin Dmitry V. , Kotlyarskiy Denis S. , Pontoni Diego , Anokhin Denis V. , Zhu Xiaomin , Ivanov Dimitri A.
Published: May 2021

We report on formation of a bicontinuous double gyroid phase by a wedge-shaped amphiphilic mesogen, pyridinium 4′-[3″,4″,5″-tris-(octyloxy)benzoyloxy]azobenzene-4-sulfonate. It is found that this compound can self-organize in zeolite-like structures adaptive to environmental conditions (e.g., temperature, humidity, solvent vapors). Depending on the type of the phase, the structure contains 1D, 2D, or 3D networks of nanometer-sized ion channels. Of particular interest are bicontinuous phases, such as the double gyroid phase, as they hold promise for applications in separation and energy. Specially designed environmental cells compatible with grazing-incidence X-ray scattering and atomic force microscopy enable simultaneous measurements of structural parameters/morphology during vapor-annealing treatment at different temperatures. Such in-situ approach allows finding the environmental conditions at which the double gyroid phase can be formed and provide insights on the supramolecular structure of thin films at different spatial levels.
Electronegativity Assisted Synthesis of Magnetically Recyclable Ni/NiO/g-C3N4 for Significant Boosting H2 Evolution
Authors: Zhang Tingfeng , Liu Ping , Wang Lili , Wang Shuai , Shi Jinsheng , Lan Xuefang
Published: May 2021

A magnetically recyclable Ni/NiO/g-C3N4 photocatalyst with significantly enhanced H2 evolution efficiency was successfully synthesized by a simple ethanol-solvothermal treatment. The presence of electronegative g-C3N4 is found to be the key factor for Ni0 formation in ternary Ni/NiO/g-C3N4, which provides anchoring sites for Ni2+ absorption and assembling sites for Ni0 nanoparticle formation. The metallic Ni0, on one side, could act as an electron acceptor enhancing carrier separation and transfer efficiency, and on the other side, it could act as active sites for H2 evolution. The NiO forms a p–n heterojunction with g-C3N4, which also promotes carrier separation and transfer efficiency. The strong magnetic property of Ni/NiO/g-C3N4 allows a good recyclability of catalyst from aqueous solution. The optimal Ni/NiO/g-C3N4 showed a full-spectrum efficiency of 2310 μmol·h−1·g−1 for hydrogen evolution, which is 210 times higher than that of pure g-C3N4. This ethanol solvothermal strategy provides a facile and low-cost synthesis of metal/metal oxide/g-C3N4 for large-scale application.
Development of the Functionalized Nanocomposite Materials for Adsorption/Decontamination of Radioactive Pollutants
Authors: Gu Gyo Eun , Bae Joonwon , Park Ho Seok , Hong Jin-Yong
Published: May 2021

A polymer-based nanofiber membrane with a high specific surface area, high porosity and abundant adsorption sites is demonstrated for selective trapping of radionuclides. The Prussian blue (PB)/poly(methyl methacrylate) (PMMA) nanofiber composites were successfully prepared through a one-step, single-nozzle electrospinning method. Various analytical techniques were used to examine the physical and chemical properties of PB nanoparticles and electrospun nanofibers. It is possible to enhance binding affinity and selectivity to radionuclide targets by incorporation of the PB nanoparticles into the polymer matrix. It is noteworthy that the maximum 133Cs adsorption capacity of hte PB/PMMA nanofiber filter is approximately 28 times higher than that of bulk PB, and the removal efficiency is measured to be 95% at 1 ppm of 133Cs. In addition, adsorption kinetics shows that the PB/PMMA nanofiber has a homogenous surface for adsorption, and all sites on the surface have equal adsorption energies in terms of ion-exchange between cyano groups of the introduced PB nanoparticles and radionuclides.
Mechanical Behavior of Bi-Layer and Dispersion Coatings Composed of Several Nanostructures on Ti13Nb13Zr Alloy
Authors: Rogala-Wielgus Dorota , Majkowska-Marzec Beata , Zieliński Andrzej , Bartmański Michał , Bartosewicz Bartosz
Published: May 2021

Titanium implants are commonly used because of several advantages, but their surface modification is necessary to enhance bioactivity. Recently, their surface coatings were developed to induce local antibacterial properties. The aim of this research was to investigate and compare mechanical properties of three coatings: multi-wall carbon nanotubes (MWCNTs), bi-layer composed of an inner MWCNTs layer and an outer TiO2 layer, and dispersion coatings comprised of simultaneously deposited MWCNTs and nanoCu, each electrophoretically deposited on the Ti13Nb13Zr alloy. Optical microscopy, scanning electron microscopy, X-ray electron diffraction spectroscopy, and nanoindentation technique were applied to study topography, chemical composition, hardness, plastic and elastic properties. The results demonstrate that the addition of nanocopper or titanium dioxide to MWCNTs coating increases hardness, lowers Young’s modulus, improves plastic and elastic properties, wear resistance under deflection, and plastic deformation resistance. The results can be attributed to different properties, structure and geometry of applied particles, various deposition techniques, and the possible appearance of porous structures. These innovative coatings of simultaneously high strength and elasticity are promising to apply for deposition on long-term titanium implants.
3D Microstructure Simulation of Reactive Aggregate in Concrete from 2D Images as the Basis for ASR Simulation
Authors: Qiu Xiujiao , Chen Jiayi , Deprez Maxim , Cnudde Veerle , Ye Guang , De Schutter Geert
Published: May 2021

The microstructure of alkali-reactive aggregates, especially the spatial distribution of the pore and reactive silica phase, plays a significant role in the process of the alkali silica reaction (ASR) in concrete, as it determines not only the reaction front of ASR but also the localization of the produced expansive product from where the cracking begins. However, the microstructure of the aggregate was either simplified or neglected in the current ASR simulation models. Due to the various particle sizes and heterogeneous distribution of the reactive silica in the aggregate, it is difficult to obtain a representative microstructure at a desired voxel size by using non-destructive computed tomography (CT) or focused ion beam milling combined with scanning electron microscopy (FIB-SEM). In order to fill this gap, this paper proposed a model that simulates the microstructures of the alkali-reactive aggregate based on 2D images. Five representative 3D microstructures with different pore and quartz fractions were simulated from SEM images. The simulated fraction, scattering density, as well as the autocorrelation function (ACF) of pore and quartz agreed well with the original ones. A 40×40×40 mm3 concrete cube with irregular coarse aggregates was then simulated with the aggregate assembled by the five representative microstructures. The average pore (at microscale μm) and quartz fractions of the cube matched well with the X-ray diffraction (XRD) and Mercury intrusion porosimetry (MIP) results. The simulated microstructures can be used as a basis for simulation of the chemical reaction of ASR at a microscale.
Study of Machining of Gears with Regular and Modified Outline Using CNC Machine Tools
Authors: Gołębski Rafał , Boral Piotr
Published: May 2021

Classic methods of machining cylindrical gears, such as hobbing or circumferential chiseling, require the use of expensive special machine tools and dedicated tools, which makes production unprofitable, especially in small and medium series. Today, special attention is paid to the technology of making gears using universal CNC (computer numerical control) machine tools with standard cheap tools. On the basis of the presented mathematical model, a software was developed to generate a code that controls a machine tool for machining cylindrical gears with straight and modified tooth line using the multipass method. Made of steel 16MnCr5, gear wheels with a straight tooth line and with a longitudinally modified convex-convex tooth line were machined on a five-axis CNC milling machine DMG MORI CMX50U, using solid carbide milling cutters (cylindrical and ball end) for processing. The manufactured gears were inspected on a ZEISS coordinate measuring machine, using the software Gear Pro Involute. The conformity of the outline, the tooth line, and the gear pitch were assessed. The side surfaces of the teeth after machining according to the planned strategy were also assessed; the tests were carried out using the optical microscope Alicona Infinite Focus G5 and the contact profilographometer Taylor Hobson, Talysurf 120. The presented method is able to provide a very good quality of machined gears in relation to competing methods. The great advantage of this method is the use of a tool that is not geometrically related to the shape of the machined gear profile, which allows the production of cylindrical gears with a tooth and profile line other than the standard.
Studies on the Mechanism of Cu(II) Ion Sorption on Purolite S 940 and Purolite S 950
Authors: Sofińska-Chmiel Weronika , Kołodyńska Dorota , Adamczuk Agnieszka , Świetlicki Aleksander , Goliszek Marta , Smagieł Radosław
Published: May 2021

The aim of the presented research was to investigate the mechanism of sorption of Cu(II) ions on the commercially available Purolite S 940 and Purolite S 950 chelating ion exchangers with the aminophosphonic functional groups. In order to understand better the sorption mechanism, the beads were cut with an ultramicrotome before and after the Cu(II) ion sorption process. The cut beads were examined by scanning electron microscopy (SEM) with an EDX detector. The performed linear profiles of the elemental composition allowed us to examine the depth with which the sorbed metal penetrates into. For further investigations concerning the mechanism of the sorption process, the Fourier transform infrared spectroscopy (FTIR) analysis using the attenuated total reflectance (ATR) technique and the X-ray photoelectron spectroscopy (XPS) methods have been used. The comparison of FTIR and XPS spectra before and after the sorption of Cu(II) ions showed that free electron pairs from nitrogen and oxygen in the aminophosphonic functional groups participate in the process of copper ion sorption. In addition, the microscopic studies suggested that the process of ion exchange between Na(I) ions and sorbed Cu(II) ions takes place on the Purolite S 940 and Purolite S 950. This study concerning the in-depth understanding the of Cu(II) sorption mechanism, using modern analytical tools and research methods could be very useful for its further modifications leading to the improvement of the process efficiency.
Preparation and Properties of Layered SiC-Graphene Composites for EDM
Authors: Hanzel Ondrej , Lenčéš Zoltán , Tatarko Peter , Sedlák Richard , Dlouhý Ivo , Dusza Ján , Šajgalík Pavol
Published: May 2021

Three and five-layered silicon carbide-based composites containing 0, 5, and 15 wt.% of graphene nanoplatelets (GNPs) were prepared with the aim to obtain a sufficiently high electrical conductivity in the surface layer suitable for electric discharge machining (EDM). The layer sequence in the asymmetric three-layered composites was SiC/SiC-5GNPs/SiC-15GNPs, while in the symmetric five-layered composite, the order of layers was SiC-15GNPs/SiC-5GNPs/SiC/SiC-5GNPs/SiC-15GNPs. The layered samples were prepared by rapid hot-pressing (RHP) applying various pressures, and it was shown that for the preparation of dense 3- or 5-layered SiC/GNPs composites, at least 30 MPa of the applied load was required during sintering. The electrical conductivity of 3-layered and 5-layered composites increased significantly with increasing sintering pressure when measured on the SiC surface layer containing 15 wt.% of GNPs. The increasing GNPs content had a positive influence on the electrical conductivity of individual layers, while their instrumented hardness and elastic modulus decreased. The scratch tests confirmed that the materials consisted of well-defined layers with straight interfaces without any delamination, which suggests good adhesion between the individual layers.
On the Disintegration of A1050/Ni201 Explosively Welded Clads Induced by Long-Term Annealing
Authors: Kwiecien Izabella , Wierzbicka-Miernik Anna , Szczerba Maciej , Bobrowski Piotr , Szulc Zygmunt , Wojewoda-Budka Joanna
Published: May 2021

The paper presents the microstructure and phase composition of the interface zone formed in the explosive welding process between technically pure aluminum and nickel. Low and high detonation velocities of 2000 and 2800 m/s were applied to expose the differences of the welded zone directly after the joining as well as subsequent long-term annealing. The large amount of the melted areas was observed composed of a variety of Al-Ni type intermetallics; however, the morphology varied from nearly flat to wavy with increasing detonation velocity. The applied heat treatment at 500 °C has resulted in the formation of Al3Ni and Al3Ni2 layers, which in the first stages of growth preserved the initial interface morphology. Due to the large differences in Al and Ni diffusivities, the porosity formation occurred for both types of clads. Faster consumption of Al3Ni phase at the expense of the growing Al3Ni2 phase, characterized by strong crystallographic texture, has been observed only for the weld obtained at low detonation velocity. As a result of the extended annealing time, the disintegration of the bond occurred due to crack propagation located at the A1050/Al3Ni2 interface.
Transient Confinement of the Quaternary Tetramethylammonium Tetrafluoroborate Salt in Nylon 6,6 Fibres: Structural Developments for High Performance Properties
Authors: Dawelbeit Ahmed , Yu Muhuo
Published: May 2021

A temporary confinement of the quaternary tetramethylammonium tetrafluoroborate (TMA BF4) salt among polyamide molecules has been used for the preparation of aliphatic polyamide nylon 6,6 fibres with high-modulus and high-strength properties. In this method, the suppression or the weakening of the hydrogen bonds between the nylon 6,6 segments has been applied during the conventional low-speed melt spinning process. Thereafter, after the complete hot-drawing stage, the quaternary ammonium salt is fully extracted from the drawn 3 wt.% salt-confined fibres and the nascent fibres are, subsequently, thermally stabilized. The structural developments that are acquired in the confined-nylon 6,6 fibres are ascribed to the developments of the overall fibres’ properties due to the confinement process. Surprisingly, unlike the neat nylon 6,6 fibres, the X-ray diffraction (XRD) patterns of the as-spun salt-confined fibres have shown diminishing of the (110)/(010) diffraction plane that obtained pseudohexagonal-like β’ structural phase. Moreover, the β’ pseudohexagonal-like to α triclinic phase transitions took-place due to the hot-drawing stage (draw-induced phase transitions). Interestingly, the hot-drawing of the as-spun salt-confined nylon 6,6 fibres achieved the same maximum draw ratio of 5.5 at all of the drawing temperatures of 120, 140 and 160 °C. The developments that happened produced the improved values of 43.32 cN/dtex for the tensile-modulus and 6.99 cN/dtex for the tensile-strength of the reverted fibres. The influences of the TMA BF4 salt on the structural developments of the crystal orientations, on the morphological structures and on the improvements of the tensile properties of the nylon 6,6 fibres have been intensively studied.
Ion-Enhanced Etching Characteristics of sp2-Rich Hydrogenated Amorphous Carbons in CF4 Plasmas and O2 Plasmas
Authors: Li Jie , Kim Yongjae , Han Seunghun , Chae Heeyeop
Published: May 2021

The sp2-rich hydrogenated amorphous carbon (a-C:H) is widely adopted as hard masks in semiconductor-device fabrication processes. The ion-enhanced etch characteristics of sp2-rich a-C:H films on ion density and ion energy were investigated in CF4 plasmas and O2 plasmas in this work. The etch rate of sp2-rich a-C:H films in O2 plasmas increased linearly with ion density when no bias power was applied, while the fluorocarbon deposition was observed in CF4 plasmas instead of etching without bias power. The etch rate was found to be dependent on the half-order curve of ion energy in both CF4 plasmas and O2 plasmas when bias power was applied. An ion-enhanced etching model was suggested to fit the etch rates of a-C:H in CF4 plasmas and O2 plasmas. Then, the etch yield and the threshold energy for etching were determined based on this model from experimental etch rates in CF4 plasma and O2 plasma. The etch yield of 3.45 was observed in CF4 plasmas, while 12.3 was obtained in O2 plasmas, owing to the high reactivity of O radicals with carbon atoms. The threshold energy of 12 eV for a-C:H etching was obtained in O2 plasmas, while the high threshold energy of 156 eV was observed in CF4 plasmas. This high threshold energy is attributed to the formation of a fluorocarbon layer that protects the a-C:H films from ion-enhanced etching.
Application of Halloysite Nanotubes in Cancer Therapy—A Review
Authors: Karewicz Anna , Machowska Adrianna , Kasprzyk Martyna , Ledwójcik Gabriela
Published: May 2021

Halloysite, a nanoclay characterized by a unique, tubular structure, with oppositely charged interior and exterior, suitable, nanometric-range size, high biocompatibility, and low cost, is recently gaining more and more interest as an important and versatile component of various biomaterials and delivery systems of biomedical relevance. One of the most recent, significant, and intensely studied fields in which halloysite nanotubes (HNTs) found diverse applications is cancer therapy. Even though this particular direction is mentioned in several more general reviews, it has never so far been discussed in detail. In our review, we offer an extended survey of the literature on that particular aspect of the biomedical application of HNTs. While historical perspective is also given, our paper is focused on the most recent developments in this field, including controlled delivery and release of anticancer agents and nucleic acids by HNT-based systems, targeting cancer cells using HNT as a carrier, and the capture and analysis of circulating tumor cells (CTCs) with nanostructured or magnetic HNT surfaces. The overview of the most up-to-date knowledge on the HNT interactions with cancer cells is also given.
Dehydroxylation of Perlite and Vermiculite: Impact on Improving the Knock-Out Properties of Moulding and Core Sand with an Inorganic Binder
Authors: Bobrowski Artur , Kaczmarska Karolina , Sitarz Maciej , Drożyński Dariusz , Leśniak Magdalena , Grabowska Beata , Nowak Daniel
Published: May 2021

The article presents the results of research aimed at examining the type of swelling material introduced into moulding or core sand to improve their knock-out properties. Tests on Slovak perlite ore (three grain sizes), Hungarian perlite ore and ground vermiculite (South Africa) were carried out. For this purpose, thermal and structural analyses (FTIR—Fourier Transform Infrared Spectroscopy), a chemical composition test (XRF-X-Ray Fluorescence), phase analysis (XRD—X-Ray Diffraction), and scanning electron microscopy (SEM—Scanning Electron Microscope) as well as final strength tests of moulding sands with the addition of perlite ore and vermiculite were carried out. The results of thermal studies were related to IR (Infrared Spectroscopy) spectra and XRD diffractograms. It has been shown that the water content in the pearlite ore is almost three times lower than in vermiculite, but the process of its removal is different. Moreover, the chemical composition of the perlite ore, in particular the alkali content and its grain size, may influence its structure. The phenomena of expansion (perlite) and peeling (vermiculite) have a positive effect on the reduction of the final sand strength and eliminate technological inconveniences (poor knocking out) that significantly limit the wide use of moulding sands with inorganic binders.
X-ray Diffraction Analysis and Williamson-Hall Method in USDM Model for Estimating More Accurate Values of Stress-Strain of Unit Cell and Super Cells (2 × 2 × 2) of Hydroxyapatite, Confirmed by Ultrasonic Pulse-Echo Test
Authors: Rabiei Marzieh , Palevicius Arvydas , Dashti Amir , Nasiri Sohrab , Monshi Ahmad , Doustmohammadi Akram , Vilkauskas Andrius , Janusas Giedrius
Published: May 2021

Taking into account X-ray diffraction, one of the well-known methods for calculating the stress-strain of crystals is Williamson-Hall (W–H). The W-H method has three models, namely (1) Uniform deformation model (UDM); (2) Uniform stress deformation model (USDM); and (3) Uniform deformation energy density model (UDEDM). The USDM and UDEDM models are directly related to the modulus of elasticity (E). Young’s modulus is a key parameter in engineering design and materials development. Young’s modulus is considered in USDM and UDEDM models, but in all previous studies, researchers used the average values of Young’s modulus or they calculated Young’s modulus only for a sharp peak of an XRD pattern or they extracted Young’s modulus from the literature. Therefore, these values are not representative of all peaks derived from X-ray diffraction; as a result, these values are not estimated with high accuracy. Nevertheless, in the current study, the W-H method is used considering the all diffracted planes of the unit cell and super cells (2 × 2 × 2) of Hydroxyapatite (HA), and a new method with the high accuracy of the W-H method in the USDM model is presented to calculate stress (σ) and strain (ε). The accounting for the planar density of atoms is the novelty of this work. Furthermore, the ultrasonic pulse-echo test is performed for the validation of the novelty assumptions.
Computer Analysis of the Effect of Activation Temperature on the Microporous Structure Development of Activated Carbon Derived from Common Polypody
Authors: Kwiatkowski Mirosław , Serafin Jarosław , Booth Andy M. , Michalkiewicz Beata
Published: May 2021

This paper presents the results of a computer analysis of the effect of activation process temperature on the development of the microporous structure of activated carbon derived from the leaves of common polypody (Polypodium vulgare) via chemical activation with phosphoric acid (H3PO4) at activation temperatures of 700, 800, and 900 °C. An unconventional approach to porous structure analysis, using the new numerical clustering-based adsorption analysis (LBET) method together with the implemented unique gas state equation, was used in this study. The LBET method is based on unique mathematical models that take into account, in addition to surface heterogeneity, the possibility of molecule clusters branching and the geometric and energy limitations of adsorbate cluster formation. It enabled us to determine a set of parameters comprehensively and reliably describing the porous structure of carbon material on the basis of the determined adsorption isotherm. Porous structure analyses using the LBET method were based on nitrogen (N2), carbon dioxide (CO2), and methane (CH4) adsorption isotherms determined for individual activated carbon. The analyses carried out showed the highest CO2 adsorption capacity for activated carbon obtained was at an activation temperature of 900 °C, a value only slightly higher than that obtained for activated carbon prepared at 700 °C, but the values of geometrical parameters determined for these activated carbons showed significant differences. The results of the analyses obtained with the LBET method were also compared with the results of iodine number analysis and the results obtained with the Brunauer–Emmett–Teller (BET), Dubinin–Radushkevich (DR), and quenched solid density functional theory (QSDFT) methods, demonstrating their complementarity.
Adhesion Studies of CrC/a-C:H Coatings Deposited with Anode Assisted Reactive Magnetron Sputtering Combined with DC-Pulsed Plasma Enhanced Chemical Vapor Deposition
Authors: Huang Zhihong , Chen Zhijie , Lang Wenchang , Wang Xianghong
Published: May 2021

We studied the effect of CrC interlayers with different carbon contents on the adhesion of CrC/a-C:H coatings prepared by anode assisted reactive magnetron sputtering combined with DC-pulsed plasma enhanced chemical vapor deposition. The adhesion of the coating was measured by indentation and scratching. The coatings were characterized by Raman, XPS, SEM and Nanoindentation. The adhesion of the CrC/a-C:H coating is best when the carbon content in the interlayer of CrC is 44.5%, the scratch adhesion is 74 N, and the indentation adhesion is HF1. In this case, the elastic modulus of the interlayer CrC (284 GPa) is closest to that of the a-C:H layer (274 GPa). In conclusion, when there is no graphitization in the CrC interlayer, and the elastic modulus of the CrC interlayer is close to that of the a-C:H layer, the CrC/a-C:H coatings show the best adhesion.
How Can the Introduction of Zr4+ Ions into TiO2 Nanomaterial Impact the DSSC Photoconversion Efficiency? A Comprehensive Theoretical and Experimental Consideration
Authors: Bartkowiak Aleksandra , Korolevych Oleksandr , Chiarello Gian Luca , Makowska-Janusik Malgorzata , Zalas Maciej
Published: May 2021

A series of pure and doped TiO2 nanomaterials with different Zr4+ ions content have been synthesized by the simple sol-gel method. Both types of materials (nanopowders and nanofilms scratched off of the working electrode’s surface) have been characterized in detail by XRD, TEM, and Raman techniques. Inserting dopant ions into the TiO2 structure has resulted in inhibition of crystal growth and prevention of phase transformation. The role of Zr4+ ions in this process was explained by performing computer simulations. The three structures such as pure anatase, Zr-doped TiO2, and tetragonal ZrO2 have been investigated using density functional theory extended by Hubbard correction. The computational calculations correlate well with experimental results. Formation of defects and broadening of energy bandgap in defected Zr-doped materials have been confirmed. It turned out that the oxygen vacancies with substituting Zr4+ ions in TiO2 structure have a positive influence on the performance of dye-sensitized solar cells. The overall photoconversion efficiency enhancement up to 8.63% by introducing 3.7% Zr4+ ions into the TiO2 has been confirmed by I-V curves, EIS, and IPCE measurements. Such efficiency of DSSC utilizing the working electrode made by Zr4+ ions substituted into TiO2 material lattice has been for the first time reported.
Characterization of Metal-Bound Benzimidazole Derivatives, Effects on Tumor Cells of Lung Cancer
Authors: Raducka Anita , Czylkowska Agnieszka , Gobis Katarzyna , Czarnecka Kamila , Szymański Paweł , Świątkowski Marcin
Published: May 2021

Four new ligands and four new copper (II) coordination compounds were prepared and characterized by chemical, elemental analysis, cytotoxicity, and FTIR spectroscopy (Fourier transform infrared spectroscopy). The nature of metal–ligand coordination was investigated. The thermal properties of complexes in the solid state were studied using TG-MS techniques (thermogravimetric analysis coupled with mass spectrometry) under dynamic flowing air atmosphere to analyze the principal volatile thermal decomposition and fragmentation products that evolved during thermolysis. The intermediate and final solid thermolysis products were also determined. The MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazoliumbromide) assay was used to evaluate active metabolic cells as an IC50 (half maximal inhibitory concentration). The relationship between antitumor activity and the position of nitrogen atoms in the organic ligand has been shown.