Miracle-dz/UniFAR-FTUs huggingface dataset:
Simulations of water adsorption and structure on kaolinite surfaces

Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on kaolinite surfaces, with and without the presence of trench-like defects, as a function of relative humidity (RH), at 235 K and 298 K. Both basal planes (the Aland Si-surfaces), as well as two edge-like, defect free surfaces are considered. The trenches simulated are rectangular in geometry, and have a fixed depth and varying width. The general force field CLAYFF is used together with the SPC/E and TIP5P-E models for water. At both 235 K and 298 K, the edges, Al-surface, and trenches adsorb water at sub-saturation, in the atmospherically relevant pressure range. The Si-surface remains dry up to saturation. Both edges and the Al-surface adsorb water up to monolayer coverage. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. Only next to the Al-surface, were hexagonal rings observed in the water layer. However, they did not match hexagonal ice Ih. The results obtained using trenches show that the granularity of the surfaces can play a major role in the adsorption of multiple layers of water over a large range of RH. Our calculations suggest that water adsorption in trenches, and possibly in other similar defects, can offer an explanation of the large water coverages reported experimentally. Related to ice, the very dense, proton ordered, ferroelectric structures found in the trenches at 235 K do not correspond to any recognizable form of bulk ice. We speculate how these structures might aid ice nucleation and growth, and suggest how this possibility could be further explored with simulations and experiments.
Sharp multidimensional numerical integration for strongly convex functions on convex polytopes

This paper introduces and studies a new class of multidimensional numerical integration, which we call ? strongly positive definite cubature formulas? We establish, among others, a characterization theorem providing necessary and sufficient conditions for the approximation error (based on such cubature formulas) to be bounded by the approximation error of the quadratic function. This result is derived as a consequence of two characterization results, which are of independent interest, for linear functionals obtained in a more general seeting. Thus, this paper extends some result previously reported in [2, 3] when convexity in the classical sense is only assumed. We also show that the centroidal Voronoi Tesselations provide an efficient way for constructing a class of optimal of cubature formulas. Numerical results for the two-dimensional test functions are given to illustrate the efficiency of our resulting cubature formulas.
Differences between native and prosthetic knees in trochlear groove tracking based on a morphometric measurement of three-dimensional reconstruction models in Chinese people

Background Prosthetic trochlear design is important to ideal postoperative patellofemoral kinematics and knee function. But there has been little research on the differences of trochlear groove trackings between the native and prosthetic knees. We aimed to investigate the differences between native and prosthetic knees through the entire trochlear length by three-dimensional computerized quantification.Methods Virtual total knee arthroplasty was performed, using three-dimensional models of 42 healthy knees that were matched to the femoral components of five different prosthesis systems. Coaxial planes were created along the trochlear groove in 3° increments, and the deepest points of the trochlear groove were marked in each plane. Taking the lower extremity mechanical axis as reference line, the differences in the mediolateral location of the groove tracking were analyzed between the native and prosthetic knees.Results From the proximal to the distal end, the native tracking started from 0° cross section and extended laterally and then medially with its turning point located in 69° cross section, while the prosthetic knees showed medial orientation throughout the trochlear length. Compared with the proximal portion of the native tracking, the prosthetic trackings extended along a paradoxical orientation and started from a more proximal and lateral position, with maximal discrepancy to, 3.2 mm in the 0° cross section. Distally, the prosthetic trackings were located significantly medial, with maximal discrepancy, to 2.4 mm in the 69° cross section.Conclusion The prosthetic trochlear design varies among different types, and does not conform to that of the native knee in terms of shape, orientation, and location, which may cause soft tissue tension imbalance and abnormal patellofemoral biomechanics during knee flexion. This study may be helpful for prosthetic trochlear design that accords with native anatomy so as to optimize patellofemoral biomechanics and decrease the risk of patellofemoral complications.
Fatores de risco de zoonoses presentes em comunidade universitária em Altamira-PA/Risk factors for zoonosis in the university community in Altamira-PA

For educational interventions in the health area, it is important to have a previous diagnosis that allows understanding the social and cultural context of the public involved. The objective of this research was to evaluate the risk factors for the transmission of zoonoses in order to guide health education in university community. Questionnaires were applied in graduate classes with Brazilian Journal of health Review Braz. J. Hea. Rev, Curitiba, v. 3, n. 6, p.18530-18547. nov./dez. 2020. ISSN 2595-6825 18532 questions that addressed the understanding of the term zoonosis, about the animal and owner exposure to risk factors for zoonosis and about the animal care. It was found that the majority of students are aware that the word zoonosis is related to the disease and that graduate courses have differences between them, presenting groups more vulnerable to risk factors for zoonosis. The informations obtained from this work provides elements for the priority planning of health education actions and for the adaptation of educational materials for the university community.
Multiaxial fatigue analysis of high-strength steel welded joints using generalized local approaches

iv area using Electron Backscatter Diffraction (EBSD). Stereo Digital Image Correlation (DIC) and Alternative Current Potential Drop (ACPD) measurements are used to determine the various stages of the fatigue damage process. Then, various multiaxial fatigue stress-based criteria are used in combination to the effective notch stress local approach to estimate multiaxial fatigue life of the tested specimens and of a database obtained from the literature. The results are statistically analyzed to help determine the most reliable multiaxial fatigue stressbased criteria and the ones that should be avoided, as well as their relative FAT categories based on various statistical approaches proposed in the EC3, IIW and in the literature. The von Mises equivalent stress expressed from stress ranges and the more complex and advanced Findley and Carpinteri-Spagnoli criteria have proven to be very well suited to study uniaxial and multiaxial fatigue under constant amplitude proportional and non-proportional loading, leading to safe estimation if combined to the proposed or updated FAT categories. On the contrary, the principal stress criterion has been shown to be inaccurate and leads to unsafe estimations as soon as multiaxial loading are involved. Thirdly, the novel continuum strain-based approach generalization in 3D is presented. This approach allows to precisely estimate each step of the fatigue damage process, including initiation, short crack propagation and propagation up to the final fracture, taking into account even more parameters than the previous local stress-based approaches. To estimate the fatigue effective stress in the damage process zone, the proposed generalized local approach is based on a so-called "area method". The equivalent fatigue effective strain time history is deduced from the fatigue effective stress time history using a continuum single element model (CSEM), validated under different individual loadings. The proposed approach allows to account accurately for complex elastic-plastic material behavior while avoiding effects of finite element singularities, mainly at the crack tip. The effect of mean stress is modelled while the effect of the residual stresses is also considered but in a simplified manner. Finally, the influence of the most important parameters that govern fatigue life, mentioned previously, is assessed by mean of parametrical analysis using the continuum strain-based approach. Estimated initiation fatigue lives and crack plane angles are shown to compare well with experimental data, determined by help of stereo Digital Image Correlation (DIC) measurements.
Synthesis and characterization of gadolinium-doped ZnSe quantum dots for fluorescence imaging of cancer cells

Gadolinium-doped ZnSe (Gd:ZnSe) quantum dots (Qds) were synthesized using ethylene glycol as a stabilizing agent. The fluorescence spectrum exhibited an emission peak at 435 nm for ZnSe, whereas the Gd-doped ZnSe exhibited a green emission at 547 nm. In vitro imaging studies of MCF-7 cancer cells were carried out using fluorescent probes constructed using Gd-ZnSe folate.
Gaseous, chlorine-free chlorine dioxide for drinking water

The benefits of applying chlorine dioxide (ClO{sub 2}) for the oxidative treatment of drinking water are well established. Chlorine dioxide treated finished water typically has substantially lower trihalomethane (THM) levels because ClO{sub 2} will not form chlorinated organic species as a by-product of disinfection. The THMs that are formed are probably due to chlorine from the generator or chlorine used to maintain a post-disinfection residual. An emerging regulatory issue concerning the formation of disinfection by-products (DBPs) is causing the water industry to set standards for the generation and delivery of ClO{sub 2}. The Federal Register (11 February 1994) contains language developed to limit the production of the unwanted inorganic by-products chlorite (ClO{sub 2}{sup -}), chlorate (ClO{sub 3}{sup -}), and bromate (BrO{sub 3}{sup -}) ions by requiring utilities to maintain high (95%) generation efficiencies and by limiting the amount of excess Cl{sub 2} that can be used during the generation process. The efficiency and excess Cl{sub 2} regulations may be problematic for utilities that over-chlorinate to attain chlorine dioxide high yields. Many utilities will have to decide either to reduce the amount of Cl{sub 2} used to react with sodium chlorite (NaClO{sub 2}), thereby increasing the ClO{sub 2}{sup -} residual inmore » finished water, or over-chlorinate to increase yields and surpass the excess Cl{sub 2} limits. « less
Purification and Some Properties of Alkaline Proteinases from Cephalosporium sp. KM388

Cephalosporium sp. KM388 produced two kinds of extracellular alkaline proteinases (C and D) in complex medium. Proteinases C and D were purified 263 and 195-fold, respectively, to an electrophoretically homogeneous state from the culture broth by hydrophobic adsorption on Butyl- Toyopearl 650M with 30% saturated ammonium sulfate and.chromatographies on DEAE- Sepharose Cl-6B, DEAE-Toyopearl 650 m, CM-Sepharose Cl-6B, and Sephadex G-75. The molecular weights of proteinases C and D were 22,000 and 24,000, respectively, by gel filtration. The isoelectric points were observed as pi > 10.5 for proteinase C and pi = 3.8 for proteinase D. The pH optima for the proteolytic activity of proteinases C and D were 11 and 10, respectively. Proteinase C was unstable below pH 10 but was stabilized by Ca2+ or Mg2 +. Proteinase D was stable above pH 7. Proteinase C was inhibited only by Hg2 +, but proteinase D was inhibited by Mn2 + and Zn2 + in addition to Hg2 +. Both proteinases were inhibited strongly by chymostatin, wea.
Pleural Empyema Due to Streptococcus pneumoniae Serotype 1 in an Immunocompetent Child in the 13-valent Pneumococcal Conjugate Vaccine Era

Konjuge pnömokok aşılarının geliştirilmesi çocuklarda virülan, aşıya özgül serotiplerin neden olduğu hastalıkların kontrolünde çok başarılı olmuştur. Bununla birlikte pnömokokal konjuge aşıların yetersizliğine ilişkin, az sayıda bildiri mevcuttur. Burada, 13 valanlı konjuge pnömokok aşısı ile tam aşılanmış ve Streptococcus pneumoniae serotip 1’e bağlı sol taraflı plevral ampiyem tanısı alan, 25 aylık, immünkompetan bir erkek çocuk sunulmuştur. Bu olgu ile sistemik ulusal aşılama programlarının varlığına rağmen, invaziv pnömokokal hastalıkta aşı serotipleri dahil, S. pneumoniae serotiplerinin belirlenmesi ve izlenmesi için sürveyansın devamının gerektiği vurgulanmıştır.
Glucose-6-Phosphate Dehydrogenase Deficiency a Balanced Polymorphism between Resistance to Malaria Infection and Hematological Abnormalities

Background and Aims: constantly showing to the scientific field the paradox between benefit and disadvantage of Glucose-6phosphate dehydrogenase deficiency in malaria control is the objective of this paper. Materials & Methods: It was based on the document review based on electronic manuscripts. Results: The resulting information was grouped into 4 chapters: the enzyme glucose-6-phosphate dehydrogenase and its deficiency, the glucose-6-phosphate dehydrogenase deficiency protects against malaria parasites, need to rule out deficiency of glucose-6phosphate dehydrogenase before starting treatment of malaria by Plasmdium vivax and conclusions. Conclusions: It is concluded that this deficiency in malaria has a balanced polymorphism between resistance and infection, because it confers resistance to P. falciparum infections, but produces hemolysis in the treatment with primaquine in P. vivax. In the case of P. vivax malaria, the discarding of glucose-6-phosphate dehydrogenase deficiency, the treatment supervised by health professionals and the use for radical cure of optional schemes, to reduce the risk of hemolysis is imposed.
On expected error of randomized Nyström kernel regression

Kernel methods are a class of machine learning algorithms which learn and discover patterns in a high (possibly infinite) dimensional feature space obtained by often nonlinear, possibly infinite mapping of an input space. A major problem with kernel methods is their time complexity. For a data set with n input points a time complexity of a kernel method is O(n3), which is intractable for a large data set. A method based on a random Nystr? m features is an approximation method that is able to reduce the time complexity to O(np2+p3) where p is the number of randomly selected input data points. A time complexity of O(p3) comes from the fact that a spectral decomposition needs to be performed on a p x p Gram matrix, and if p is a large number even an approximate algorithm is time consuming. In this paper we will apply the randomized SVD method instead of the spectral decomposition and further reduce the time complexity. An input parameters of a randomized SVD algorithm are p x p Gram matrix and a number m < p. In this case time complexity is O(nm2+p2m+m3), and linear regression is performed on a m-dimensional random features. We will prove that the error of a predictor, learned via this method is almost the same in expectation as the error of a kernel predictor. Aditionally, we will empirically show that this predictor is better than the ONE that uses only Nystr? m method.
Helmet-wearing detection considering human joint

: In order to address flaws of existing helmet-wearing detection model, such as its requirement of large sample data and inclination to false detection, a new detection model was proposed that combined human joint detection and Faster R-CNN. Then, OpenPose was utilized to locate positions of head and neck joints, and sub-image of small areas near helmet was extracted before it was detected with Faster R-CNN. Finally, spatial relationship between helmet and head / neck joints were analyzed to further verify whether it was worn correctly. The results show that this enhanced method can reduce error rate and improve its environmental adaptation effectively. And even with small sample data, its recall rate increases by more than 20% and detection accuracy by approximately 10%, significantly reducing demand on samples.
In Vitro Bioequivalence of Pregabalin Capsules (150 mg): An Alternative to In Vivo Bioequivalence Studies

Introduction: We aimed to study the dissolution behavior of available brands of pregabalin in the United Arab Emirates (UAE) (Ras Al Khaimah) market and to report efficiency and fungibility data for generic brands under biowaiver conditions. Methods: The pharmaceutical parameters of five brands of pregabalin 150 mg capsules were analyzed, including the reference product and four generic products. Dissolution tests were performed as per WHO and FDA recommendations (pH 1.2, 4.5, and 6.8). United States Pharmacopeia (USP) apparatus 2 (paddle, 50 rpm) was used to assess drug release. Multiple time points were measured to estimate the drug release profile of the capsules. Pharmacokinetic models and similarity factor analysis were performed. Results: The percentage of drug release within 15 minutes was 95–102% at pH 1.2, 86–95% at pH 4.5, and 89–98% at pH 6.8. Different kinetic models were used to analyze the suitability level of drug release from the different capsules. In all the three buffers, first order kinetics and the Korsmeyer–Peppas model demonstrated the drug release with R2 ≥ 0.95, which helps to predict and evaluate the acceptability level of drug release. The similarity and difference factor results were within the acceptable range for all capsules. Conclusion: The dissolution profiles of all tested capsules of pregabalin in the UAE market are pharmaceutically and therapeutically equivalent. The results indicate that the post-market analysis is essential for determining interchangeability of different brands of the same drug.
Adsorption molybdate ions using nanoscale zero valent iron-incorporated mesoporous carbons

There were three methods for the preparation of iron nanoparticles incorporating ordered mesoporous carbons (OMCs): the incipient wetness impregnation technique (OMC-Fe(imp)), iron contained precursor (OMC-Fe) method, and citric acid chelated iron precursor (OMC-Fe-(citric)) method. The incorporated iron was reduced to nanoscale zero-valent iron (nZVI) by hydrogen at 673 K. The synthesized nZVI-incorporated OMCs were then used as an adsorbent to remove trace amount of molybdate ions from aqueous solutions. The texture characterization of OMCs was determined by nitrogen adsorption analysis. The morphology was observed by X-ray diffraction and transmission electron microscopy, and the surface functional groups were determined by X-ray photoelectron spectroscopy. The bulk iron contents were determined by thermal gravimetric analysis. The adsorption capacities of molybdate ions on the nZVI-incorporated OMCs were determined by using a batch reactor. Experimental results showed that the adsorption capacity of the OMC-Fe(citric) is superior to that of OMC-Fe(imp) and OMC-Fe. At pH = 3 and initial concentration of 200 mg/L, the equilibrium adsorption capacities were 119 and 278 mg/g on OMC and OMC-Fe(citric) containing 5 wt. % iron, respectively. The isotherm data and adsorption kinetics data were adequately fitted by the Langmuir equation and the pseudo-second-order adsorption kinetic model, respectively.
NCAM and attached polysialic acid affect behaviors of breast epithelial cells through differential signaling pathways

Background Neural cell adhesion molecule (NCAM), a common mammalian cell surface glycoprotein, is the major substrate of polysialic acid (polySia). Polysialylated NCAM occurs in many types of cancer, but rarely in normal adult tissues. Epithelial-mesenchymal transition (EMT) is an important process contributing to tumor metastasis. The functional role of NCAM hypersialylation in EMT is unclear. Method Expression of NCAM and polysialylated NCAM in breast cancer progression were evaluated by western blot (WB), immunohistochemistry, semi-quantitative PCR and immunoprecipitation (IP). Overexpression of NCAM-140 and ST8SiaII were performed to assess the functional role of NCAM hypersialylation by liposome transfection. Cell proliferation ability was investigated with MTT assay. Transwell and wound closure assay were conducted to evaluate cell migratory ability. Phagokinetic gold sol assay and cell adhesion assay were performed to assess cell motility ability and cell adhesion ability, respectively. Furthermore, WB and IP were used to reveal the activated signaling pathway. Results The present study indicates that NCAM and attached polysialic acid affect behaviors of breast epithelial cells through differential signaling pathways, based on the following observations: (i) NCAM and polysialylated NCAM were aberrantly regulated in breast cancer cells; (ii) NCAM and polysialylated NCAM expression were upregulated in normal breast epithelial cells undergoing EMT; (iii) NCAM overexpression induced EMT in breast epithelial cells; (iv) NCAM promoted cell proliferation and migration through activation of a β-catenin/slug signaling pathway; (v) modification of polySia attached to NCAM inhibited cell adhesion and promoted cell motility through activation of an EGFR/STAT3 pathway.Conclusion This study demonstrates that NCAM and polysialylated NCAM facilitate different signaling pathway and affect different cell behaviors. Switching between the NCAM-mediated pathways appeared to depend on polySia decoration.
Fruit maturity stage in relation to content of polyphenols, flavonoids and antioxidant activity of selected clones of Lonicera kamtschatica (Sevast.) Pojark

The article is dealing with evaluation of four fruit maturity stages of 6 selected clones (LKL-3, LKL-14, LKL-19, LKL-33, LKL-96 and LKL-103) of Lonicera kamtschatica (Sevast.) Pojark in relation to total polyphenols, flavonoids content and antioxidant activity of berries. The experiment in 5 replications of each clones has been established in the conditions of Botanical Garden in Nitra (Slovak republic)in 2016. The results of analyses proved that in respect of the total polyphenols content (TPC), the content of flavonoids (FC) and the antioxidant activity the most valuable clones at the stage of full ripened fruit were following: LKL-14 (8.77; 2.57 g/kg FW; 9.07 g/kg), LKL-33 (6.77; 2.84 g/kg FW; 9.16 g/kg) and LKL -3 (8.19; 2.61 g/kg FW; 8.94 g/kg). The results of statistical analyses by one-way analysis of variance proved significant differences among assayed clones in total flavonoids and antioxidant activity of fruit but no differences among content of total polyphenols and assayed stages of fruit maturity.