Miracle-dz/UniFAR-FTUs huggingface dataset:
Coupled diffusionfabric-flow phenomena: an effective stress analysis

Concentration diffusion, fluid flow and fabric changes are coupled phenomena in fine soils. Indeed, experimental results previously presented by the authors showed the presence of a pressure front advancing ahead of the diffusing high-concentration front in bentonite and kaolinite specimens. This note presents a simple analysis of diffusionfabric-flow coupling, based on elementary double-layer repulsion and attraction. Model predictions adequately agree with experimental data. High specific surface, high initial void ratio, and low initial pore-fluide concentration increase the sensitivity of soils to changes in pore-fluid concentration and enhance the potential development of pore pressure fronts. Key words: coupling, diffusion, clay, pore pressure, interparticle forces.
Ternäre Thalliumplatin‐ und Thalliumpalladiumchalkogenide Tl2M4X6. Synthesen, Kristallstruktur und Bindungsverhältnisse

Die Verbindungen Tl2Pt4S6, Tl2Pt4Se6, Tl2Pt4Te6 und Tl2Pd4Se6 sind durch Schmelzreaktionen aus den jeweiligen Elementen oder durch die Umsetzung von Thalliumcarbonat, Ubergangsmetall- und Chalkogenpulver im Temperaturbereich zwischen 400°C und 950°C darstellbar. Rontgenographische Untersuchungen an Einkristallen und an pulverformigen Proben ergaben, das die Verbindungen in einem neuen Strukturtyp kristallisieren, der als Stapelvariante schon bekannter Atomanordnungen der Alkalimetallplatinchalkogenide A2Pt4X6 (A ≙ Alkalimetall, X ≙ S, Se) aufgefast werden kann. Die geringen Atomabstande Thallium-Platin bzw. Thallium-Palladium deuten in ubereinstimmung mit den Ergebnissen von Extended-Huckel-Rechnungen auf eine kovalente Bindung zwischen dem Hauptgruppen- und dem ubergangsmetall hin. Ternary Thallium Platinum and Thallium Palladium Chalcogenides Tl2M4X6. Syntheses, Crystal Structures, and Bonding Relations The compounds Tl2Pt4S6, Tl2Pt4Se6, Tl2Pt4Te6 and Tl2Pd4Se6 can be synthesized by a melting reaction from the elements or by the reaction of thallium carbonate, transition metal powder and chalcogen powder in the temperature range between 400°C and 950°C. X-Ray investigations on single crystals and powdered samples revealed a new structure type for the compounds, that can be understood as stacking variant of the already known atom arrangement of the alkaline metal platinum chalkogenides A2Pt4X6 (A ≙ alkaline metal, X ≙ S, Se). The short distances thallium-platinum and thallium-palladium, respectively, as well as the results of Extended-Huckel-calculations indicate covalent bonds between the main group and transition metal atoms.
Numerical Investigation of the Effect of Gas Diffusion Layer with Semicircular Prominences on Polymer Exchange Membrane Fuel Cell Performance and Species Distribution

A three-dimensional computational fluid dynamics model of a proton exchange membrane fuel cell (PEMFC) with both gas distribution flow channels and Membrane Electrode Assembly (MEA) is developed. A set of conservation equation is numerically solved by developing a CFD code based on the finite volume technique and SIMPLE algorithm. In this research, some parameters like oxygen consumption, water production, velocity distribution, liquid water activity and the fuel cell performance for conventional cases (base Cases) are presented and compared to those in cases with semicircular prominences. The numerical simulations indicated that prominent gas diffusion layer (GDL) could improve the transport of the species through the porous layers and this leads to increment in fuel cell performance. Hence, prominent gas diffusion layers would result in higher current density. Finally the numerical results for the base Cases were compared with the experimental data, which represented reasonable agreement.
Characterization of network structure in radiation-cured resins of polyfunctional acrylic ester and N-vinylpyrrolidone by MALDI-MS combined with supercritical methanolysis

The cross-linking structures of the ultraviolet and electron beam cured resins prepared from pentaerithritol triacrylate and N-vinylpyrrolidone (VP) mixtures were characterized by matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) combined with supercritical methanolysis. The MALDI-mass spectra of the methanolysis products contained a series of peaks of sodium-cationized methyl acrylate/VP co-oligomers formed through selective cleavage and methylation at ester linkages in the radiation-cured resins, which reflected the cross-linking sequences. The composition distributions of the methanolysis products were interpreted in terms of curing conditions such as energy source, photoinitiators, dosage of radiation and formulations.
Biomass-derived carbon materials for high-performance supercapacitor electrodes

A low-cost and high-performance carbon material for supercapacitors is fabricated via a simple yet versatile strategy using a renewable natural resource: bean dregs. Owing to the natural properties of the heteroatom-enriched resource and the uniqueness of the fabrication approach, an optimized sample with plentiful heteroatoms (mainly O and N), well developed hierarchical porosity and highly ion-accessible surface area is obtained. The synergetic function of the heteroatom doping and the unique structural characteristics endows the as-prepared sample with an excellent combination of electric double layer capacitance and pseudo-capacitance, thus remarkably improving its electrochemical performance. As expected, it exhibits superior capacitive performance, including high specific capacitance, impressive rate performance, and excellent cycle stability. Considering the facile procedure and the easy-availability of raw material, this environmental-friendly and cost-effective method can be expected to perform extraordinarily in the widespread application of supercapacitors.
Porous polypyrrole clusters prepared by electropolymerization for a high performance supercapacitor

Different nanostructures (Ns), such as nanobelts, nanobricks and nanosheets, of polypyrrole (PPy) were successfully fabricated on stainless steel substrates by simply varying the scan rate of deposition in the potentiodynamic mode. These PPy Ns were characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and surface area measurement. The XRD analysis showed the formation of amorphous PPy thin films, and the FTIR studies confirmed characteristic chemical bonding in the PPy materials. SEM images depicted that a high scan rate of deposition can form multilayer nanosheets with high porosity leading to a system with excellent processability. The PPy nanosheets possess a higher Brunauer-Emmett-Teller (BET) surface area of 37.1 m 2 g -1 than PPy nanobelts and nanobricks. The supercapacitive performances of different PPy Ns were evaluated using cyclic voltammetry (CV) and galvanostatic charge-discharge techniques in 0.5 M H 2SO 4. A maximum specific capacitance of 586 F g -1 was obtained for multilayer nanosheets at a scan rate of 2 mV s -1. In addition, impedance measurements of the different Ns of PPy electrodes were performed suggesting that the PPy electrodes with multilayer nanosheets are promising materials for the next generation high performance electrochemical supercapacitors.
Energy And Exergy Analysis of 82 MWE Cogeneration Thermal Power Plant

In the present work energy and exergy analysis of an operation 82 MWe cogeneration thermal power plant is performed using Engineering Equation Solver (EES). The plant has been divided into subcomponents. Plant energy and exergy efficiencies are 35.95% and 33.15% respectively. Exergy destruction for different plant components has been determined and sensitive components have been identified. It gives logical solution to improve the power production opportunities in thermal power plants.
XPS study of passive films formed on molybdenum‐implanted austenitic stainless steels

Austenitic stainless steels (Fe-19Cr-10Ni (at.%)) have been implanted with molybdenum ions (Mo + , 100 keV, 2.5×10 16 atoms cm -2 ). The implanted material has been characterized by XPS and RBS. The implanted region has a thickness of ∼ 1000 A with a maximum molybdenum concentration of ∼ 9 at. % Mo located at ∼210 A from the surface. The effects of implanted molybdenum on the passivation of the alloy in 0.5 M H 2 SO 4 have been investigated by electrochemistry and XPS
Transition metal complexes of 3-acetylpyridine 4 N-(2-pyridyl)thiosemicarbazone (HAPS); structural, spectroscopic, and biological studies

This work examines transition metal ion complexes which have been synthesized from 3-acetylpyridine 4 N-(2-pyridyl)thiosemicarbazone (HAPS) (1). [Cu(HAPS)2Cl2] · H2O (2), [Hg(HAPS)2Cl2] (3), [Ni(HAPS)Cl2] · 2H2O (4), [UO2(APS)2] · 2H2O (5), [VO(HAPS)2]SO4 · H2O (6), and [Zn(HAPS)2Cl2] (7) were characterized by elemental analysis, spectral (IR, 1H-NMR, and UV-Vis), magnetic, and molar conductance measurements. The biochemical studies showed that 2 and 3 have powerful and complete degradation on both DNA and protein. Complexes 2, 4, and 7 showed significant antioxidant properties, especially scavenging on superoxide and hydroxyl radicals. The antibacterial screening demonstrated that all studied complexes have maximum and broad range activities against Gram-positive and Gram-negative bacterial strains.
Influence of Gasoline Components on Engine Efficiency and Emissions

For the next few decades, it is expected that fossil fuels and bio-fuels used in internal combustion engines will remain the primary source for vehicular propulsion. This justifies the intense worldwide research and development effort to comply with the challenges of increasing efficiency and reducing internal combustion engine emissions. The modeling of commercial fuels and engine combustion processes presents great challenges. There is also the need to better understand how different fuel components interact and influence engine combustion and performance parameters. In the present work, surrogate fuels were used to implement methodologies to evaluate the influence of fuel components on fuel properties and multiple engine combustion and performance parameters. Special attention is given to engine efficiency and emissions behavior and their correlations to fuel properties and others performance parameters of the engine. The potentials of each component and corresponding chemical group were identified for different engine designs. The results combine information and methodologies that can be used to develop fuels for different applications.
Microbial risk implications of rainfall-induced runoff events entering a reservoir used as a drinking-water source

Waterborne disease outbreaks have been associated with periods of heightened source water pathogen concentrations in treated drinking-water supplies. For their management it is necessary to identify and quantify the impacts of events which lead to adverse concentration fluctuations. The aim of this work was to estimate relative microbial risks to water consumers arising from one such event: rainfall-induced runoff entering a surface drinking-water reservoir in an Australian agricultural catchment. Runoff events are known to influence both the source water entering a reservoir and the ability of a reservoir to act as a barrier to pathogen progression. Hydrograph separation methods were used to distinguish ‘runoff event’ from baseflow periods and pathogen concentrations of the inflow to the reservoir during runoff and baseflow periods respectively were estimated. Relative impacts of runoff event periods on health risks to consumers were assessed using Quantitative Microbial Risk Assessment principles. Runoff event conditions predominated 14 % of the time. The proportions of infections attributable to runoff event periods from Cryptosporidium , Giardia and Campylobacter spp. were 57 %, 80 %, and 28 % respectively. Daily infection risks were greatest in winter months than other seasons primarily due to the higher frequency of runoff events. Results from this and similar analyses, aiming to assess impacts of explicitly identified events on consumer health risks, provides important information for water system risk management, e.g. identifying periods of heightened risk and setting management priorities.
Bulk and surface properties of hexagonal-close-packed Be and Mg

Density functional theory and a plane-wave basis pseudopotential technique are applied to calculate the bulk and the (0001) surface properties of hexagonal-close-packed (hcp) beryllium and magnesium. The calculations were performed with two forms of the exchange-correlation functional. The bulk properties of the two metals calculated within the generalized gradient approximation (GGA) are closer to the measured ones than the local density approximation (LDA) results are. The GGA also provides results for lattice relaxations, work functions, and surface energies which are in a better agreement with experimental values than the LDA results are. The changes of surface energy and work function with slab thickness varying between 3 and 13 atomic layers were considered. Quantum-size effects did not influence the calculated work function and surface energies significantly.
Facile Synthesis and Shape Evolution of Single‐Crystal Cuprous Oxide

Tailoring the architecture of nano/microcrystals has been of great research interest due to their unique shape and size-dependent properties. [1] Extensive studies have been devoted to the controlled synthesis and self-organization of polyhedral structures such as cubes and [2] octahedral, [3] whether in the dimensions of nanoscale or micrometer scale. [4] Among them, selective adsorption of surfactant molecules or biomimetic mineralization are typical processes for this kind of morpho-synthesis. [5,6] To date, a precise understanding of the formation mechanism of these morphologically different materials is still challenging, even though a lot of beautiful architectures have been prepared by some state-of-the-art synthetic methods. As a p -type semiconductor with direct band-gap of 2.17 eV, Cu 2 O has excellent optical and magnetic properties, which can be applied in gas sensors, [7] catalysis, [8] solar-energy conversion, [9] lithium-ion batteries, [10] and for research on Bose–Einstein condensation. [11] Considerable efforts have been devoted to ﬁne-tune the properties of Cu 2 O architectures by tailoring its shape. However, the present study reports on one of the so far rarely observed combinations of a nonclassical and subsequent classical crystallization process with face selective additive adsorption upon particle growth. [12] Furthermore, this process is observed for a functional material and the mechanism is revealed.
A simple theoretical approach to the band gaps of conjugated polymers

Engineering the band gap of a conjugated polymer is an effective way to improve the performance of the corresponding photoelectric device. In this study, a repeating unit of a conjugated polymer is reduced to a phenylene, a vinylene/ethynylene or a combination of them according to the characteristics of the atoms and the bonds. And the trends of the band gaps of polyphenylene, polyvinylene/polyethynylene, their substituted derivatives and alternating copolymers are given by using Hückel molecular orbital method with the parameters for the electron-withdrawing powers and the strengths of the bonding interactions of atoms. The approximation for complex structures and the trends of simple structures make it very convenient to analyse and predict the band gap of a conjugated polymer qualitatively.
Raman spectroscopic study of cinnabar (HgS), realgar (As4S4), and orpiment (As2S3) at 298 and 77K

The use of a Raman microscope combined with a thermal stage enabled the Raman spectra of the three minerals cinnabar, realgar and orpiment. Each of these minerals is of archaeological and medieval interest because of their use as colouring agents. The spectra of these sulphides of Hg and As may be conveniently divided into three sections namely (a) the region centred upon 355 cm-1 where the stretching vibrations are observed (b) the region centred upon 250 cm-1 ascribed to the bending vibrations and (c) the region below 100 cm-1 assigned to the lattice modes. Cinnabar Raman spectra displayed prominent bands 353, 342, 290, 277 and 253cm-1. These bands are assigned to HgS stretching modes and are orientation dependent. The Raman spectrum of realgar shows AsS stretching vibrations at 374, 367, 353, 340 and 327cm-1 and bending modes at 219, 210, 191 and 181cm-1. Orpiment also displays five Raman bands at 382, 355, 325, 310 and 294 cm-1 with bending modes at 202 and 180 cm-1. Differences in the results between this work and published data are accounted for by the sample preparation and the advances in technology with improved signal to noise.
Formation of Carbon Nanofibers and Carbon Nanotubes through Methane Decomposition over Supported Cobalt Catalysts

Catalytic performance of Co catalysts supported on different supports (MgO, Al2O3, SiO2, and TiO2) for the formation of carbon nanofibers through methane decomposition was investigated. Catalytic activity and the life of supported Co catalysts for methane decomposition at 773 K strongly depended on the type of catalytic supports; i.e., the catalytic performances of Co/Al2O3 and Co/MgO were superior to those of Co/TiO2 and Co/SiO2. All the Co catalysts produced carbon nanofibers with relatively uniform diameters (10−30 nm) through the reaction at 773 K irrespective of the kind of catalytic supports, although an average crystallite size of Co metal was different for these catalysts. These results implied that Co metal particles with diameters from 10 to 30 nm grew carbon nanofibers from methane preferentially, while ones larger than 30 nm were inactive for the reaction. The structures of carbons formed by methane decomposition over Co/Al2O3 depended on the reaction temperatures. Multiwalled carbon nanotubes.
Crystal structure of tricarbonyl-chlorido-(2E)-2-(6-(E-(2-hydroxyphenylimino) methyl)pyridine-2-yl)methyleneaminophenol-rhenium(I), C22H15ClN3O5Re

Abstract C22H15ClN3O5Re, monoclinic, P21/c (no. 14), a = 13.1731(4) Å, b = 10.6615(3) Å, c = 16.7609(5) Å, β = 112.546(1)°, V = 2174.1 Å3, Z = 4, Rgt(F) = 0.0177, wRref(F2) = 0.0381, T = 200 K.
Algal Biodiversity and Quality of Ponds Water within the Coal City Dhanbad

Coal city Dhanbad is famous for coal mining, source for many washeries, power plant, steel industries, fertilizer industries, brick clines, small industries and chimney bhhatta’s. The great source of energy coal comes through underground and opencast mining resultant air, water, land pollution affecting vegetation and agriculture of that area. The water pollution and its severity are measured through algae as bio-indicator. The quality of ponds water within Dhanbad city were sampled and tested for few parameters. The availability of algal species and its diversity correlated with water quality of ten ponds studied has shown different results. The sampling and experiment undertaken in June,2017 studied for algal species frequency, dominance, richness, evenness, diversity correlated with quality of ponds water in ten ponds located in coal city of Dhanbad.
Determination of the Composition of Statistical Copolymers by Liquid Chromatography Under Limiting Conditions of Adsorption

Abstract Liquid chromatography under limiting conditions of adsorption (LC LCA) was applied to determine the composition of statistical poly(styrene-methyl methacrylate) (PS/ MMA) copolymer standards. Two series of copolymers were prepared and characterized. The first series varies with respect to the styrene/methyl methacrylate ratio in the copolymer, at a constant molar mass (220,000 ± 30,000 g/mol), while the second has molar masses from 20,000 to 250,000 g/mol at a molar styrene fraction of 0.5 ± 0.02. The copolymers were fractionated using size exclusion chromatography (SEC) and LC LCA. In the case of LC LCA, two different ratios of THF to n-hexane were employed. Low and high LC LCA were differentiated according to the composition of the binary eluent, the lowest n-hexane content corresponding to low LC LCA. The influence of the molar mass on the peak distance, defined as the difference of retention volume between SEC and LC LCA, was negligible in the studied range compared to composition effect. A calibration curve was subsequently established and correlated the peak distance to the copolymer composition. The application range of the calibration curve was found to vary with the percentage of n-hexane contained in the eluent and corresponded to 0.1–0.4 and 0.2–0.6 molar fraction of styrene for low and high LC LCA, respectively. Using these calibration curves, the P(S/MMA) copolymer composition distribution calculation was estimated for one sample. Therefore, the limiting condition method can be coupled on-line or off-line with SEC to perform a simultaneous characterization of the compositions and molar mass distributions.
Extraction of Phenol by Toluene in the Presence of Sodium Hydroxide

Phenol is a good model compound to study extraction of alkaloids as its acidity constant is close to that of many alkaloids, for example, morphine. In addition, extraction of phenol is important environmentally as it is a water pollutant. In this study the distribution ratio of neutral phenol and total phenol between water and toluene with varying pH and varying concentration of sodium hydroxide is determined and discussed. The phase equilibrium is modelled by the symmetric electrolyte nonrandom two-liquid model and the calculated values agree well with the experimental results.
Molecular dynamics in electronically excited states using time-dependent density functional theory

We describe two different implementations of time-dependent density functional theory (TDDFT) for use in excited state molecular dynamics simulations. One is based on the linear response formulation (LR-TDDFT), whereas the other uses a time propagation scheme for the electronic wave functions (P-TDDFT). Photo-induced cis–trans isomerization of C=C, C=N and N=N double bonds is investigated in three model compounds, namely the 2,4-pentadiene-1-iminium cation (PSB), formaldimine and diimide. For formaldimine and diimide, the results obtained with both schemes are in agreement with experimental data and previously reported theoretical results. Molecular dynamics simulations yield new insights into the relaxation pathways in the excited state. For PSB, which is a model system for the retinal protonated Schiff base involved in the visual process, the forces computed from the LR-TDDFT S1 surface lead to an increased bond length alternation and, consequently, to single bond rotation. On the contrary, P-TDDFT dynamics lead to a decreased bond length alternation, in agreement with CASPT2 and restricted open-shell Kohn–Sham (ROKS) calculations.