Miracle-dz/UniFAR-FTUs huggingface dataset:
Effects of high‐temperature treatment on the hydrogen distribution in silicon oxynitride/silicon nitride stacks for crystalline silicon surface passivation

This work investigates a double layer stack system that can be used for surface passivation of crystalline silicon. The stack consists of amorphous silicon‐rich silicon oxynitride and amorphous silicon nitride on top. Both layers are fabricated by means of plasma‐enhanced chemical vapour deposition. We investigate the stack in terms of changes in the hydrogen content and distribution within the different stack layers due to a high temperature treatment. For that purpose the stack is studied by Fourier‐transformed infrared spectroscopy and nuclear reaction analysis before and after fast firing at 850 °C. Our results determine the bottom silicon oxynitride layer as very hydrogen‐rich. Furthermore, we identify the silicon nitride capping layer as diffusion barrier to atomic hydrogen but still allowing an effusion of molecular hydrogen. We present a qualitative model that explains our findings and distinguishes between atomic and molecular hydrogen.
Effect of density fluctuations on the physical properties of a disordered carbon

A number of properties, chemical composition, density, isothermal transport coefficients, paramagnetic susceptibility, and specific heat, of an anthracene char are investigated during the carbonization process. A simple physical picture for the carbonization process which assumes the existence of density fluctuations is proposed to explain these results. The nonmetal–metal transition which occurs under heat treatment is then interpreted as a percolation process as in Cohen and Jortner’s model. The low‐temperature specific heat results are also explained within this picture. Finally, it is shown that the inhomogeneous model proposed for the carbonization of anthracene char is supported by the recent work of Toulouse and Pfeuty who extend the phase transition phenomenology to the critical phenomena observed in the disordered solids.
A detailed study of thermal, hydrothermal, and mechanical stabilities of a wide range of surfactant assembled mesoporous silicas

The thermal, hydrothermal, and mechanical stabilities of a wide range of ordered mesoporous materials, in particular, the molecular sieves MCM-41, MCM-48, HMS, FSM-16, KIT-1, PCH, and SBA-15, have been studied in detail using X-ray diffraction (XRD) and nitrogen sorption. The thermal stability was found to be strongly related to the wall thickness and the silica precursor used during synthesis, and the following stability trend was observed: MCM-41 (fumed silica), MCM-48 (fumed silica), KIT-1 (colloid silica) > SBA-15 (TEOS) > FSM-16 (layered silicate), PCH (layered silicate) > MCM-41 (TEOS), MCM-48 (TEOS), HMS (TEOS). The hydrothermal stability is influenced by the wall thickness and the polymerization degree and decreases according to the following trend: KIT-1 > SBA-15 > MCM-48 (fumed silica and TEOS), PCH > FSM-16, MCM-41 (fumed silica and TEOS), HMS. The mechanical stability is little influenced by the nature of the mesoporous molecular sieves. All materials collapsed at a maximum pelletizing press.
Temperature Dependence of the Photoluminescence of InP/ZnS Quantum Dots

Colloidal InP/ZnS core−shell nanocrystals were prepared via a non-organometallic approach in a non-coordinating solvent. The energy shift and line broadening of the e1−h1 (HOMO−LUMO) transition have been investigated using photoluminescence studies in the temperature range 300−525 K. The energy of the e1−h1 transition decreases with increasing temperature due to the exciton−phonon interaction and has been fitted to phenomenological equations, from which the Huang−Rhys factor and the average phonon energy are extracted. The photoluminescence line width increases with temperature and is analyzed with respect to the standard equation describing the temperature dependence of the width of the lowest-lying exciton. The results show that, in the temperature range 300−525 K, the variation of both the energy band gap and the photoluminescence line broadening are predominantly due to coupling of the e1−h1 transition to the acoustic phonons.
Perfluorocarbons enhance oxygen transport in alginate‐based hydrogels

A major limitation of current soft biomaterials for tissue engineering and cell encapsulation is inadequate transport of oxygen to cells and tissues. Oxygen transport is a challenge in nearly all aqueous hydrogel biomaterials. Here, we report the effective diffusivity of oxygen in alginate-based hydrogels containing stable perfluorocarbon (PFC) emulsions. Incorporation of 7% perfluorooctyl bromide into the alginate gels was found to increase oxygen permeability by a factor of three. Our work also demonstrates that the increase in oxygen transport is largely due to improved oxygen solubility in PFC-containing gels. Although promising, this improved oxygen transport comes with a trade-off in terms of mechanical robustness. This must be carefully considered in future development of PFC-containing hydrogels for biomedical devices. Copyright © 2014 John Wiley & Sons, Ltd.
Whole Cell Catalysis

Significant advances have been made in our understanding about the use of whole cell catalysis in different applications, some of which have been realized on industrial scale. Although the ability to predict which of the given microorganisms is suitable for whole cell catalysis remains an overwhelming task, the increasing understanding of fundamental mechanistic principles generated from both basic research rapid screening and genetic engineering, will likely lead to the emergence of novel solutions for improved whole cell catalysis. This article, attempts to summarize the recent developments in the area of whole cell biocatalysis and their practical applications. Keywords: wine; flavors; fragrances; metabolites; organic; synthesis
Determination of Carbon Monoxide in Blood by Gas Chromatography

A method for the determination of CO content in blood is described. Carbon monoxide bound to hemoglobin is released by hemolysis and reaction with K3Fe(CN)6 in a closed system. The gases liberated are then swept onto a 5 A molecular sieve column where CO is separated from other blood gases. The CO, after catalytic reduction to methane, is detected by flame ionization. The method is rapid, specific, and sufficiently sensitive to permit analysis of 0.1-ml. samples of normal blood. The accuracy of the method, expressed as the coefficient of variation (S.D. x 100/mean), is 1.8% for normal human blood.
Analysis of the growth of nucleation mode particles observed in Boreal forest

Aerosol formation and subsequent particle growth in the ambient air have been frequently observed at a boreal forest site, Southern Finland. During a 1-year period we have observed significant aerosol formation on more than 50 days. Submicron aerosol size distributions have been measured using differential mobility analyzing technique. On several days, the growth of nucleation mode particles to Aitken mode has been observed to take place within ∼10 h subsequent to their formation at a rate of a few nm/h. 10 days of the data, representing the particle formation days with a clear subsequent growth, were selected for a closer examination. The growth of nucleation mode particles was analysed with an integral aerosol dynamics model. The model includes photochemical formation of a condensable compound in the gas phase, condensation and particle coagulation. The observed particle growth of the nucleation mode particles can be explained by continuum/transition regime condensation theory. The model gives the gas-phase concentration of the condensing species as a function of time. Since the actual condensing species has not been experimentally identified, the molecular properties of the condensing compound were varied in the model. This sensitivity study revealed that the molecular properties have only a small effect on the daily maximum concentration of the condensing species. We also studied the sensitivity of the results to variations in the source term of the condensable species and to variations in temperature and relative humidity. Accounting for the results of the sensitivity studies, we conclude that the maximum daily concentration of gas-phase, condensing molecules achieved at the site was greater than 107 cm-3, while their saturation vapor density is below 10 5 cm −3 . DOI: 10.1034/j.1600-0889.1998. t01-4-00004.x
Density Functional Theory: Development and Applications

We describe the utility of Density Functional Theory (DFT) to explain phenomena of practical interest in Part I and embark upon further development of this powerful method in Part II. Specifically, we show that DFT can be used to predict enantioselectivities and regioselectivities (Chapters 3 and 5) and the effect of mutation on catalysis of enzymes (Chapter 4). We then extend upon a previously developed DFT functional, making it applicable to both the treatment of barrier heights and transition states (Chapter 7) and then proceed to make it continuous and capable of treating an entire reaction coordinate (Chapter 8).
Synthesis and smectogenic properties of novel phloroglucinol-based star-shaped liquid crystals containing three peripheral alkyloxylated Schiff base arms

A series of symmetrical trimeric liquid crystalline compounds of which the molecular structure with a central core of 1,3,5-benzene attached by three rod-like mesogenic Schiff base moieties via the propylene spacers and ether linkages has successfully been synthesised and characterised by infra red and nuclear magnetic resonance spectroscopic techniques. All the star-shaped compounds in this series exhibit predominantly SmC phase except the analogue possessing terminal C8H17 group. It is apparent that the members with even parity from C10H21 to C16H33 show enantiotropic SmC phase while the member with longest terminal chain of C18H37 is inclined to monotropic smectogen. The X-ray diffraction measurements reveal that the tilted smectic layer structures of the SmC phase are confirmed to have an obvious sharp peak at small angles of 2θ ∼ 1.03°–1.48° with d-spacing values of 4.01–4.58 nm, which are corresponding to tilt angles of ∼48° in the SmC phase.
On the orientation of N2 and CO2 molecules adsorbed in slit pore models with oxidised graphitic surface

We report grand canonical Monte Carlo studies of nitrogen (77 K) and carbon dioxide (253 K) adsorbed in graphitic slit pores with surface oxygen functionalities. The analysis is focused on the molecular orientation within the adsorption layers and the influence of surface heterogeneity on molecular density distributions. The oxygen-containing surface functionalities act like additional adsorption sites along the graphitic basal plane that interacts also electrostatically with the fluid. Our simulations reveal that the molecular orientation of both adsorbate particles changes greatly upon increasing surface heterogeneity, while the effect of the pore size on the adsorption behaviour is also discussed. The detailed microscopic description of the adsorbed layer on oxygen modified carbon surfaces can be used to highlight thermodynamic features of gas adsorption on real surfaces such as layering transitions and surface area calculations.
Introduction to Thermochemical Processing of Biomass into Fuels, Chemicals, and Power

Thermochemical processing of biomass uses heat and catalysts to transform plant polymers into fuels, chemicals, or electric power. Thermochemical conversion can be categorized as combustion, gasification, pyrolysis, and solvent liquefaction. The key operating parameters governing these routes are degree of oxidation, temperature, heating rate, and residence time. Among the thermochemical technologies, combustion is the most widely deployed in commercial practice. The commercialization of second‐generation biofuels is widely limited by their high cost of production, which can be as much as two to three times higher than for fossil fuels. Biofuels produced from sustainably grown biomass have several environmental benefits compared to petroleum‐derived gasoline and diesel. Among the most important of these is net reductions in life‐cycle GHG emissions, which arise from the fact that the carbon in biofuels is taken up from the atmosphere through photosynthesis of growing biomass. This introduction also presents an overview of the key concepts covered in this book.
Caractérisation structurale et fonctionnelle des interactions impliquant TFIIH et les domaines de transactivation viraux

The general transcription factor IIH (TFIIH) plays crucial roles in both transcription and DNA repair. Tfb1/p62 (yeast and human), one of the ten/eleven subunits of TFIIH, has been shown to interact with several important transcription (p53, NFκB, TFIIEα) and repair factors (Rad2/XPG and Rad4/XPC) (1). Most of the interactions with Tfb1/p62 require the Pleckstrin homology (PH) domain located at the amino-terminal end of the protein (2, 3). This PH domain in particular forms complexes with highly acidic domains from target proteins involved in both transcriptional activation and DNA repair. Recent studies has shown that the Tfb1/p62 subunit of TFIIH is also targeted by a number of viral proteins including the Herpes Simplex virus (HSV) protein VP16, the Human papillomavirus (HPV) protein HPV E1 and the Epstein-Barr virus (EBV) protein EBNA-2 (4, 5). These viral proteins interact with the Tfb1/p62 subunit via acidic domain which suggests that they are forming similar interactions as the one observed with human transcription and repair factors. This thesis provides a structural and functional characterization of the complex formed by the viral proteins EBNA2 and the human protein Tfb1/p62 subunit of TFIIH. The analysis is done using isothermal titration calorimetry (ITC), nuclear magnetic resonance (NMR) spectroscopy and a yeast activation assay. This study brings a greater understanding of proteins implicated in diseases such as the Burkitt’s lymphoma directly linked to an EBV infection (review in (6)) and shows a viable target for antiviral drug.
Spontaneous Resolution of a Triple‐Stranded Dinickel(II) Helicate Generated via Intermolecular Transamination Reaction of S‐Methylisothiocarbohydrazide in the Presence of Ni2+

The reaction of S-methylisothiocarbohydrazide hydroiodide [H2NNHC(SCH3)NNH2·HI] with NiCl2·6H2O in water at room temperature yielded a triple-stranded dinickel(II) helicate [NiII(L1–L1)3NiII]I4·4H2O (14+·4I–·4H2O), where L1–L1 = H2NNHC(SCH3)NNC(SCH3)NHNH2, in 35 % yield, which spontaneously separates in enantiomers upon crystallization. The enantiomers do not racemize at room temperature, even not after 15 h of heating at 90 °C. X-ray diffraction structures of both enantiomers, chiroptical and magnetic properties of 14+·4I–·4H2O are reported. Demetallation of the complex by treatment with S2– resulted in 3,6-bis(methylthio)-1,4-dihydro-1,2,4,5-tetrazine (2). Compound 2 undergoes 2-e– oxidation in air to give the known 3,6-bis(methylthio)-1,2,4,5-tetrazine (3). (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)
Investigation of winding topologies for permanent magnet in-wheel motors

Purpose – This paper aims to find the optimal winding topology for a 14‐pole permanent magnet synchronous motor (PMSM) to be used as an in‐wheel motor in automotive applications.Design/methodology/approach – Comparison is first performed among lap windings with different combinations of slot numbers and pole numbers. A general method for calculating the winding factors using only these numbers is proposed, thus the preferable slot numbers resulting in relatively large winding factors for this 14‐pole PMSM are found. With these slot numbers, the Joule losses of armature windings are further investigated, where the impacts of different end‐winding lengths are considered. By this means, the optimal slot number that causes the least Joule loss is obtained. On the other hand, as a competitor to lap windings, toroidal windings are also discussed. The thermal performances of these two types of windings are compared by performing a finite element analysis (FEA) on their 2‐D thermal models.Findings – For the 14‐po.
A Study on the Evaluation of Fashion Design Based on Big Data Text Analysis -Focus on Semantic Network Analysis of Design Elements and Emotional Terms-

This study derives evaluation terms by analyzing the semantic relationship between design elements and sentiment terms in regards to fashion design. As for research methods, a total of 38,225 texts from Daum and Naver Blogs from November 2015 to October 2016 were collected to analyze the parts, frequency, centrality and semantic networks of the terms. As a result, design elements were derived in the form of a noun while fashion image and user''s emotional responses were derived in the form of adjectives. The study selected 15 noun terms and 52 adjective terms as evaluation terms for men''s striped shirts. The results of semantic network analysis also showed that the main contents of the users of men''s striped shirts were derived as characteristics of expression, daily wear, formation, and function. In addition, design elements such as pattern, color, coordination, style, and fit were classified with evaluation results such as wide, bright, trendy, casual, and slim.
Cromatografía de gases como herramienta de estudio de la composición química y capacidad antioxidante de especies vegetales ricas en timol y carvacrol, cultivadas en Colombia

The chemical composition of both extracts and essential oils isolated from Lamiaceae (Thymus vulgaris, Plectranthus amboinicus, Satureja brownei and Origanum majorana) and Verbenaceae (Lippia origanoides and Lippia micromera) families by Distillation-Solvent Extraction (SDE), Supercritical Fluid Extraction (SFE), and Microwave Assisted Hidrodistillation (MWHD) was determined by Gas Chromatography coupled to Mass Spectrometry (GC/MS) Palabras clave GC-MS, GC-ECD, MWHD, SDE, SFE, timol, carvacrol, aceites esenciales, Lamiaceae, Verbenaceae, oxidación del ácido linoleico, ensayo ABTS+.
A Lagrangian Model of Combustion in High-Speed Flows: Application to Scramjet Conditions

The present study is devoted to the computational modeling of non-premixed flames stabilization in high-velocity reactive flows where compressibility effects, turbulent mixing, and chemical kinetics processes are competing. The characterization of the unsteady features of such turbulent reactive flows is still a difficult task, from both experimental and numerical points of view, so that the evaluation of numerical models capabilities remains essentially performed through the comparisons of steady-state solutions with the corresponding experimental data. The Reynolds averaged Navier-Stokes (RANS) strategy still provides the most suitable framework to obtain such steady-state solutions for flows at a high Reynolds number, especially for design and optimization purposes. In turbulent non-premixed flames, the competition between molecular diffusion effects—namely, micromixing or scalar dissipation—and chemical kinetics must be taken into account. In the present work, a Lagrangian framework, able to represent non-premixed combustion in supersonic turbulent reactive flows, is set forth. The main objective of the study is to assess the relevance of the corresponding model to predict turbulent combustion in high-speed flows. The conclusions are drawn from comparisons with results from a well-documented experimental configuration that consists of a supersonic lifted co-flowing hydrogen-air non-premixed jet flame retained to evaluate the ability of the modeling proposal to describe the conversion of kinetic energy into sensible enthalpy. The comparisons between computational results and experimental data are satisfactory and suggest that, despite their complexity, the main physical processes are well described with the proposed approach.
Nonlinear spectroscopy and picosecond transient grating study of colloidal gold

Measurements of the nonlinear dispersion of χ(3) have been performed on the surface plasmon resonance of aqueous colloidal gold. An analysis of the observed dispersion has revealed that the T1 and T2 lifetimes for the plasmon excitation are extremely rapid ( 2 ps). Picosecond time‐resolved transient grating experiments on the same gold sol and organic dye solutions have confirmed that the nonradiative thermal decay of the metal particles occurs on the time scale of tens of picoseconds. The application of these methods to the study of ultrafast nonradiative relaxation mechanisms in molecular systems is discussed.
A review of the structures of oxide glasses by Raman spectroscopy

The family of oxide glasses is very wide and it is continuously developing. The rapid development of advanced and innovative glasses is under progress. Oxide glasses have a variety of applications in articles for daily use as well as in advanced technological fields such as X-ray protection, fibre glasses, optical instruments and lab glassware. Oxide glasses basically consist of network formers, such as borate, silicate, phosphate, borosilicate, borophosphate, and network modifiers such as alkali, alkaline earth and transition metals. In the present review article, Raman spectroscopy results for the structures of borate, silicate, phosphate, borosilicate, borophosphate, aluminosilicate, phosphosilicate, alumino-borosilicate and tellurite glasses are summarized.
Water: Analysis, Treatment, and Reuse

Water quality is an important issue and its degradation is a major threat for everyone. A large quantity of water is wasted as wastewater arising from several activities such as industrial, and agricultural. The environmental pollution arising from the discharge of untreated wastewater is increasing and the quest for finding different water treatment methods is highly encouraged. In this special issue, we aimed to gather recent researches concerned with water analysis and new developed methods and materials used for water decontamination. Our special issue contains six relevant research articles for authors from Hungary, Zimbabwe, China, Spain, Korea, and India. The article authored by A. Szekacs et al. is a survey monitoring pesticide residues in surface and ground water in Hungary. In this survey, more than two thousand water samples have been analyzed and the effects of pesticide contamination on ecological farming and drinking water supply have been assessed. In this special issue, F. Chigondo et al. investigated the extraction of alum (a coagulant that is used for raw water treatment) from locally abundant kaolin clays using sulphuric acid. Also, J. Yang et al. reported their successful results for establishing a three-dimensional model integrating computational fluid dynamics (CFD) and biokinetics to model an expanded granular sludge bed reactor. The article by T. Llano et al. describes the evolution of lignin, sugars, and other decomposition products derived from hemicelluloses and cellulose in a sulfite pulp mill. H. Lade et al. reported the use of Providencia rettgeri strain HSL1 as a low-cost growth medium for the enrichment of bacteria and their further use for biodegradation of azo dye and its derivatives containing wastes into nontoxic form. And the article authored by Z. Jing et al. described the degradation characteristics of aniline during ozonation.
Fine Structure Constant α ~ 1/137.036 and Blackbody Radiation Constant α R ~ 1/157.555

The fine structure constant α = e2/hc ~ 1/137.036 and the blackbody radiation constant αR = e2(aR/k4B)1/3 ~ 1/157.555 are linked by prime numbers. The blackbody radiation constant is a new method to measure the fine structure constant. It also links the fine structure constant to the Boltzmann constant.