Miracle-dz/UniFAR-FTUs huggingface dataset:
Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study

Ti60Zr10Ta15Si15 bulk metallic glass (BMG) has been proven to have potential for use in orthopedic bone fixation devices, and further studies on its structural properties and deformation mechanism under uniaxial tension have been conducted using molecular dynamics (MD) simulations. The Honeycutt–Andersen (HA) index analysis, Voronoi tessellation method and Warren–Cowley short-range order parameter are employed to investigate its structural properties. The results show a high content of icosahedral-like structures, which suggests an amorphous state and a trend for silicon to pair with a metal atom. In its tensile test, the Ti60Zr10Ta15Si15 bulk metallic glass showed good ductility and an estimated Young's modulus of about 93 GPa, which is close to the experimental value. Local strain distribution was used to analyze the deformation mechanism, and the results show that shear bands develop homogeneously, which enhances the plasticity. The Voronoi tessellation analysis and HA index were used to further investigate the plastic/elastic deformation mechanism. The results of the HA analysis show that icosahedral local structures (1551, 1541, 1431) transfer to less dense structures (1422 and 1311), which shows an increase of open volume which can be attributed to the formation of the shear bands. In addition, the Voronoi tessellation analysis also shows a notable change from perfect icosahedra to distorted icosahedra. Further investigation shows the variations of the Voronoi index are mostly the Ti and Si-centered clusters. This suggests that the structures around Ti and Si atoms undergo a severe evolution during the tension process.
Antibacterial and antifungal dressings obtained by photochemical deposition of silver nanoparticles

The antimicrobial activity of silver against a wide spectrum of bacteria, fungi and viruses is known since antiquity. Silver has been used as topical antimicrobial agent in the treatment of wounds since many years and advanced silver-based dressings have been designed so far. The aim of this study was the development of low-cost antibacterial and antifungal dressings through the surface modification of conventional cotton gauzes. Different percentages of silver were deposited on textile substrates by adopting an innovative silver deposition technique based on the photochemical deposition of silver nanoparticles. The uniformity of the coating and the distribution of the silver clusters on the surface were evaluated by scanning electron microscopy (SEM). The amount of silver was quantified by thermogravimetric analysis (TGA) and the presence of metallic silver nanoparticles was also assesses through UV–Vis–NIR with integrating sphere and energy dispersive X-ray spectroscopy EDX. The effectiveness of the silver treated textile was verified on different microorganisms, namely Escherichia coli, Staphylococcus aureus, Pseudomonas p43 and Candida albicans derived from a clinical isolate. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014, 131, 40326.
Topochemical Investigations on Delignification of Picea abies [L.] Karst. during Alkaline Sulfite (ASA) and Bisulfite Pulping by Scanning UV Microspectrophotometry

Summary Delignification of spruce (Picea abies [L.] Karst.) during ASA (modified alkaline sulfite/anthraquinone pulping with alkali splitting) and magnesium bisulfite pulping was studied on a cellular level using scanning UV microspectrophotometry. This improved cellular analytical technique enables direct imaging of the topochemistry of lignin removal within the cell wall at different stages of cooking. The cooks were performed in a laboratory digester with forced liquor circulation. At 30 min intervals samples were taken for chemical and UV microscopic analyses. UV microscopy reveals that delignification during ASA pulping starts in the region of the pit canals and proceeds evenly across the entire S2 layer. As a specific feature of bisulfite pulping, a partial delignification of the radial compound middle lamella can be detected after 60 min of cooking. After 120 min, in both processes, the delignified cell walls show low UV absorbance values of both S2 and compound middle lamella. At this stage, approximately 90% of the initial lignin content is removed. At the end of both pulping processes, only parts of the cell corners can be distinguished by the new UV scanning technique.
Modeling Flow Profiles and Dispersion in Capillary Electrophoresis with Nonuniform .zeta. Potential

We have reported earlier that in capillary electrophoresis experiments at low pH values, broadening of the sample peak can be unusually high-layer than can be accounted for by diffusion alone. In this paper, theoretical flow profiles inside the capillary have been examined as contributing to band broadening and raising the plate height. The theory is based on the expectation that the ζ potential changes along the length of the capillary, z, due to electrical fields that exist across the wall of the capillary. This paper discusses the particular case in which the radial voltage across the capillary wall is constrained to be a linear function of z
Espectroscopia optogalvânica em lâmpadas de catodo OCO contendo argônio

Neste trabalho utilizamos o efeito optogalvânico, isto e, a variacao fotoinduzida da impedância de um plasma, aplicado ao estudo espectroscopico de um gas nobre, o argonio, e de atomos metalicos, cobre e urânio pulverizados na descarga, em lâmpadas de catodo oco. Sao utilizadas lâmpadas seladas ou com conteudo reciclavel, caracterizadas atraves da espectroscopia de emissao, que se constitui em valoroso auxilio na identificacao das linhas do espectro optogalvânico, alem de fornecer indicacoes seguras quanto a contaminacao de amostras. E analisado o comportamento do sinal optogalvânico dos ions do argonio, obtido atraves da sintonizacao de linhas do laser de argonio, em funcao da potencia do laser e da corrente na lâmpada. Sao apresentados espectros optogalvânicos do argonio, acompanhado de linhas do vapor catodico (cobre e urânio), obtidos com a varredura em comprimentos de onda atraves de um laser de corante CW, com Rhodamina 6G (57O-62Onm). E constata-se uma sensibilidade maior do que a espectroscopia de emissao, na deteccao de linhas do gas. A evolucao do sinal optogalvânico com a corrente na lâmpada, operada entre 5 e 20mA, pode revelar a competicao entre os processos de excitacao, depopulacao, ionizacao e recombinacao das especies na descarga, tomando por base as teorias e os mecanismos formulados para o efeito nos ultimos 15 anos. A comparacao da magnitude do sinal com a intensidade do espectro de emissao, testada para o argonio e o urânio, fornece elementos novos que precisam ser analisados, tendo em vista a polemica lancada sobre uma possivel correlacao quantitativa entre os dois fenomenos. Supondo a validade desta correspondencia, efetua-se uma estimativa da temperatura eletronica do plasma, sob diferentes condicoes, que e entao confrontada com outros valores medidos, tipicos a essa classe de descargas. Finalmente, sao examinados alguns desdobramentos para a pesquisa desenvolvida, com vistas a aplicacoes futuras Abstract
Biomass gasification for synthesis gas production and applications of the syngas

Synthesis gas from biomass can be produced and utilized in different ways. Conversion of biomass to synthesis gas can be done either in fluidized bed or entrained flow reactors. As gasification agent oxygen, steam, or mixtures are used. The most common use of biomass gasification in the last decades has been for heat and/or power production. Nowadays, the importance of transportation fuels from renewables is increased due to environmental aspects and growing fossil fuels prices. That is why the production of Fischer–Tropsch (FT) liquids, methanol, mixed alcohols, substitute natural gas (SNG), and hydrogen from biomass is now in focus of view. The most innovative and interesting ways of synthesis gas utilization and projects, BioTfueL or GoBiGas, BioLiq, Choren, etc. are discussed here. Further the microchannel technology by Oxford Catalysts and distributed production of SNG in decentral small scale are presented. The synthesis platform in Güssing, Austria is also presented. The FT liquids, hydrogen production, mixed alcohols, and BioSNG, these are the projects associated with the FICFB gasification plant in Güssing. Also the principle and examples of sorption‐enhanced reforming to adjust H2/CO ratio in product gas during the gasification is described. Finally, in the conclusion also an outlook for the thermochemical pathway to transportation fuels is given. WIREs Energy Environ 2014, 3:343–362. doi: 10.1002/wene.97
STEAM GASIFICATION OF CARBON SOLIDS CATALYZED BY A NICKEL-POTASSIUM MIXED OXIDE: KINETIC AND SURFACE CHARACTERIZATION STUDIES

The kinetic study on graphite gasification shows the nickel-potassium mixture has distinct catalytic properties for this reaction, when compared with potassium-alone and nickel-alone catalysts. The mixture is active at relatively low temperatures (800 K) compared with the potassium-alone catalyst, and does not deactivate with time, contrary to the case of nickel alone. The morphology study was based on controlled atmosphere electron microscopy results. The mobile mixture spreads over the edge planes of graphite, and favors the steam attack by edge recession in the (1120) crystallographic direction. The surface-chemistry study, based on X-ray photoelectron spectroscopy, shows the nickel-potassium interaction stabilizes NiO and KOH on the graphite surface. The formation of a nickel-potassium mixed oxide is responsible for the distinct properties of this catalyst. This species is either directly involved in the gasification process, or becomes a support for an active nickel metal species, increasing its mobility and preventing its deactivation. The performance of the nickel-potassium catalysts in the steam gasification of coal-chars was investigated. The mixture is a better catalyst for steam gasification of low ash chars, than both nickel-alone and potassium-alone catalyst. If the ash content is high ({approx}50 wt.% of nonvolatile components in the char), however, the interaction ofmore » both nickel and potassium with the minerals present decreases substantially its activity toward steam gasification. A temperature programmed desorption and X-ray photoelectron spectroscopy study on the adsorption of O{sub 2}, H{sub 2}O, CO and CO{sub 2} on clean graphite is also presented. It is proposed that all four gases from the same type of oxygen containing surface species, after chemisorption. « less
ULTRASOUND-ASSISTED EXTRACTION OF BIOACTIVE COMPOUNDS AND ANTIOXIDANTS FROM CARROT POMACE: A RESPONSE SURFACE APPROACH

The phenolic compounds from carrot pomace were extracted using ultrasound-assisted extraction (UAE). A three-factor and three-level central composite design was used to evaluate the effects of the operation parameters, including extraction time (3–37 min), extraction temperature (10–60C) and ethanol concentration (13–97%) on the extraction yields of total phenols, antioxidant capacity, chlorogenic acid, caffeic acid, catechin and epicatechin. UAE optimal conditions for total phenols, total antioxidant capacity and phenolic compounds were achieved using response surface methodology. The results revealed that independent variables significantly affected the extraction yields of all the responses. A good correlation between experimental and predicted values (P > 0.05) under optimal extraction conditions suggests that the UAE is a more efficient process for the extraction of bioactive compounds from the carrot pomace. Practical Applications Ultrasound-assisted extraction of phenolic compounds from carrot pomace may successfully be employed in the industrial development because it is an eco-friendly and a time-saving process for the preparation of natural antioxidants and in turn may increase the antioxidant potential of the extracts of agro-industrial waste products of the food processing industries.
Drug stability : principles and practices

Solution kinetics kinetic pH profiles oxidation in solution catalysis, complexation, and photolysis solid state stability interactions of moisture with solids physical characterisation of solids preformulation physical testing development and validation of HPLC stability-indicating assays stability testing of clinical trial materials a rational approach to stability testing and analytical development for NCE, drug substance, and drug products marketed product stability testing packaging, package evaluation, stability, and shelf-life industrial stability testing in the United States and computerisation of stability data stability of polypeptides and proteins regulatory aspects of stability toting in Europe regulatory and scientific aspects of stability testing - present and possible future trends.
Absorption and Scattering of Light by Small Particles

BASIC THEORY. Electromagnetic Theory. Absorption and Scattering by an Arbitrary Particle. Absorption and Scattering by a Sphere. Particles Small Compared with the Wavelength. Rayleigh--Gans Theory. Geometrical Optics. A Potpourri of Particles. OPTICAL PROPERTIES OF BULK MATTER. Classical Theories of Optical Constants. Measured Optical Properties. OPTICAL PROPERTIES OF PARTICLES. Extinction. Surface Modes in Small Particles. Angular Dependence of Scattering. A Miscellany of Applications. Appendices. References. Index.
Effects of Dietary Lysine and Betaine on Meat and Bone Characteristics of Broiler Chickens under Cold Induced Ascites.

Introduction Nowadays commercial broiler strains need more oxygen for the faster growth and higher meat production and are susceptible to ascites syndrome due to higher growth rate. Ascites is a metabolic disorder that causes the increased free radical production, decreased level of body antioxidant capacity and hence meat muscles destruction, pale color and lower quality. It damages the gut morphology and reduces the absorption of amino acids and minerals and as a result leg problems. Lysine and betaine are nature osmotic nutrients and control the water status in the absorptive cell and so protect the cell during the conditions of ascites. Thus lysine and betaine may help the synthesis of protein, lowering the carcass fat, change the oxygen needs and results in ascites in broiler chickens. Therefore, the purpose of this study was to investigate the effect of lysine and betaine on meat characteristics and bone condition of broiler chicks under cold induced ascites. Material and Methods Three hundred one-day-old female chicks (Ross 308) were used by employing a completely randomized design with 4 treatments and 5 replicates (10 birds for each replicate) to investigate the effects of lysine and betaine alone or together on carcass quantity and quality of broiler chickens under ascites. The experimental diets were the control diet (corn-soybean basal diet without the supplement), 30% higher lysine than Ross 308 strain recommendation, 0.15% beatine and 30% higher lysine and 0.15% betaine. The dietary ingredients were analyzed for energy, crude protein and essential amino acids by NIR. All chickens were raised under cold stress from day 7 of age to induce the ascites. To induce cold stress, a temperature of 31 ° C was used in the first week but the temperature on 7, 14, and 21 days was reduced to 26 ° C, 20 ° C and 15 carcass, and thigh and breast weights) and quality (decreased abdominal fat weight), and ascites mortality of broiler chickens. Moreover, no effects of lysine and betaine were detected on meat nutrient contents, pH and color indices and bone parameters.
ZnO nanoforms: The state-of-the art of synthetic strategies

Nanotechnology has already made indelible dents in the fields of communication, computation, electronics, photonics, gas sensors, diagnostic technologies, catalysis, drug delivery systems and imaging. In particular, ZnO nanostructures have attracted a lot of research interest due to their unique structure- and size-dependent electrical, optical, and mechanical properties. ZnO nanosystems are abundant with respect to a wide variety of morphologies whose syntheses are critically dependent on several experimental parameters. Cursory presentation of the immense potential of these tiny systems and the state-of-the-art of the synthetic methodologies along with our initial research on ZnO nanorods has been presented. ZnO nanorods in the size range 50-150nm have been synthesized by solid-state route by heating zinc acetate with caustic soda under specific growth conditions. X-ray diffraction pattern unequivocally establishes a wurtzite structure. Scanning electron microscope images of ZnO nanorods display a random distribution of non-uniform size ranges. The manipulation of ZnO nanosystems by fine tuning the critical band gap of this unique semiconductor by doping with divalent transition metal ions leading to novel nanosystems to enhance the performance of the electronic devices is our extended area of research.
Dye-Sensitized Solar Cells Based on

Bismuth titanate (Bi4Ti3O12) particles were synthesized by hydrothermal treatment and nanoporous thin films were prepared on conducting glass substrates. The structures and morphologies of the samples were examined with X-ray diffraction and scanning electron microscope (SEM). Significant absorbance spectra emerged in visible region which indicated the efficient sensitization of Bi4Ti3O12 with N3 dye. Surface photovoltaic properties of the samples were investigated by surface photovoltage. The results further indicate that N3 can extend the photovoltaic response range of Bi4Ti3O12 nanoparticles to the visible region, which shows potential application in dye-sensitized solar cell. As a working electrode in dye-sensitized solar cells (DSSCs), the overall efficiency reached 0.48% after TiO2 modification.
Dynamics of Nitrous Oxide Emissions from Aquatic Systems

Nitrous oxide (N2O) is one of the most important non-CO2 greenhouse gases with a global warming potential 265 times greater than that of CO2 over a 100-year time span, making it a major contributor to climate change. Recent studies have shown the importance of aquatic systems, including rivers and estuaries, as a major potential source of N2O. Global estimates of N2O emissions from aquatic systems are 0.25 to 1.26 Tg N yr but clarification remains necessary. To consider the effects of vegetation on water flow and sediment transport, N2O measurements were conducted at three different points (with dense, sparse, and no vegetation) of the hyporheic zone in a straight channel on October 10, 2018. To determine the nitrogen dynamics in aquatic systems, the physical properties of water such as water temperature, pH, dissolved oxygen (DO) and electrical conductivity (EC) were measured simultaneously at the same points, while N2O measurements and water samples were collected to analyze the concentrations of total nitrogen (TN), ammonia-nitrogen (NH3-N), and nitrate nitrogen (NO3-N) in surface water.
Experiments on turbulent mixing and chemical reactions in a liquid mixing layer

The processes of entrainmentt and mixing are investigated in reacting and non-reacting, uniform density, liquid mixing layers over a wide range of Reynolds numbers. In non-reacting cases, a passive scalar technique is used to measure the probability density function (pdf) of the composition field. Chemically reacting experiments employ a diffusion-limited acid-base reaction to directly measure the extent of mixing. The diagnostics are based entirely on the laser induced fluorescence technique. The fluorescence signal is measured by self-scanning linear photodiode arrays using high speed, real-time computer data acquisition. The system is capable of yielding species concentration data with a spatial resolution of 100 µm and a temporal resolution of 0.8 msec. Results show that the vortical structures in the mixing layer initially roll up with a large excess of high speed fluid in the cores. During the mixing transition, not only does the amount of mixed fluid increase, but the composition also changes. It is found that the pdf of the mixed fluid, above the mixing transition, is quite uniform across the entire transverse extent of the layer. Furthermore, it is asymmetric and biased toward the high speed fluid. Experimental evidence indicates that the turbulent transport, in the cases studied, is dominated by large scale structures and is not adequately described by standard gradient-diffusion models. The fluid composition in the mixing layer, suggested by the present results, is in qualitative agreement with many aspects of the recent theoretical model of Broadwell and Breidenthal. The amount of product formed in the layer is compared to Mungal's measurements in gas, and, it is observed that the liquid layer has about 50% less product. The mean concentration of the mixed fluid, for a mixing layer at a velocity ratio of 0.38, becomes constant at 0.57 above the mixing transition. This corresponds to an entrainment ratio of 1.32, in agreement with the gaseous result of Konrad at the same velocity ratio.
Structure-activity relationships for the water-gas shift reaction over supported metal catalysts

Sabnis, Kaiwalya D. Ph.D., Purdue University, May 2015. Structure-Activity Relationships for the Water-Gas Shift Reaction over Supported Metal Catalysts. Major Professors: Fabio H. Ribeiro and W. Nicholas Delgass. The Water-Gas Shift (WGS) reaction (CO + H2O → CO2 + H2) has significant impact on the energy issues as it plays a pivotal role in hydrogen generation. Higher conversions can be achieved at lower temperatures, but lower temperatures result in lower reaction rates, so high performance catalysts are desired to speed up the reaction. The overall goal of this work is to develop a model-based approach to catalyst design that we call Discovery Informatics, which involves building a database with sufficient chemical and information diversity to allow identification of active sites, to model the kinetics and identify descriptors of the kinetic parameters. High throughput kinetic experiments and in situ characterization techniques are used in tandem to derive structure-activity relationships for various catalytic systems. The first study focuses on WGS catalysis over molybdenum carbide (Mo2C) and different transition metals supported on Mo2C. A kinetic analysis was used to identify the descriptor for the promotion in the WGS rate over Mo2C caused by metal promoters. The unsupported Mo2C was prepared by temperature programmed carburization of
Image Restoration Spectral Techniques

: Since the single-channel framework of image restoration possesses serious conceptual and numerical problems, in this paper we present a general concept of image signal recovering. We also propose a space-variant restoration method using sliding spectral transforms. To provide image processing in real time, fast recursive algorithm for computing the sliding sinusoidal transform is utilized. Computer simulation results using a real image are provided and discussed.
Synthesis of Magnesium Oxide Nanoparticles by Sol-Gel Process

Cubic shaped Magnesium oxide nanoparticles were successfully synthesized by sol-gel method using magnesium nitrate and sodium hydroxide at room temperature. Hydrated Magnesium oxide nanoparticles were annealed in air at 300 and 500°C. X-ray diffraction patterns indicate that the obtain nanoparticles are in good crystallinity, pure magnesium oxide periclase phase with (200) orientation. Morphological investigation by FESEM reveals that the typical sizes of the grown nanoparticles are in the range of 50-70nm. Powder composition was analyzed by the FTIR spectroscopy and the results confirms that the conversion of brucite phase magnesium hydroxide in to magnesium oxide periclase phase was achieved at 300°C.The Thermo-gravimetric analysis showed the phase transition of the synthesized magnesium oxide nanoparticles occurs at 280-300°C.