Miracle-dz/UniFAR-FTUs huggingface dataset:
Novel method for transmission infrared analysis of clay minerals using silicon wafer substrates

A novel method for the analysis of clay minerals using Fourier transform infrared spectroscopy is presented. Clay mineral suspensions are dried on a Si wafer substrate for transmission infrared (IR) analysis. Four natural Source Clays from the Source Clays Repository of The Clay Minerals Society, SWy-2, SAz-1, SHCa-1 and KGa-1b, as well as the synthetic hectorite, Laponite RD, were analyzed using the described method with signal to noise (s/n) ratios in excess of 100,000 for the strongly absorbing Si-O stretching frequency. Scanning electron microscopy (SEM) images show that the mineral films possess suitable uniformity and low surface roughness for transmission IR measurements that is confirmed by minimal deviations in the baseline of collected IR spectra. The IR spectra are generated and peak locations are compared to previously reported values, generated from KBr pellet and attenuated total reflectance methods.
Nitric acid digestion and multi‐element analysis of plant material by inductively coupled plasma spectrometry

Abstract Inductively coupled plasma spectrometry (ICPS) was used for the simultaneous determination of P, K, S, Ca, Mg, Na, Al, Cu, Zn, Mn, Fe, Co, Mo and B in the nitric acid soluble portion of a variety of plant materials. Conditions for pre‐digestion, digestion and the requirement to grind cereal grain were investigated. Digestion with nitric and perchloric acids caused loss of K (due to the low solubility of potassium perchlorate) and B (due to volatilization). The accuracy of Fe and Na determinations using nitric acid digestion was dependent upon the type of plant material. The accuracy and precision of the proposed digestion and analytical procedure was confirmed by co‐operation in an interlaboratory quality assurance program using a variety of standard reference plant materials, and the analysis of National Bureau of Standards, Standard Reference Material 1571 (orchard leaves).
Indomethacin-Containing Nanoparticles Derived from Amphiphilic Polynorbornene: A Model ROMP-Based Drug Encapsulation System

A series of monodisperse amphiphilic diblock copolymers containing a high-density of covalently linked indomethacin as the hydrophobic block and pendant hexaethylene glycol monomethyl ether as the hydrophilic block have been synthesized from ring-opening metathesis polymerization (ROMP) using Cl2(PCy3)2RuCHPh. Dynamic light scattering (DLS), transmission electron microscopy (TEM), and 1H NMR spectroscopy have been used to investigate the directed-assembly of these polynorbornene-based copolymers into polymeric nanoparticles in aqueous media as a function of copolymer composition, concentration, and degree of polymerization. The block copolymers formed micelle-like aggregates in the aqueous phase with mean diameters ranging from 993 ± 270 nm to 94 ± 14 nm by TEM. In general, the aggregate size decreased as the overall copolymer length decreased. After incubation in an acidic environment (pH = 3) at 37 °C for 48 h, 20% of the indomethacin was released from the nanoparticles.
Heterogeneous Uptake of Hydrogen Peroxide on Mineral Oxides

The interaction of mineral oxides (α-Al2O3, MgO, Fe2O3, and SiO2) with hydrogen peroxide was investigated using the Knudsen cell reactor. The initial reactive uptake coefficients for the commercially available powders are measured as (1.00±0.11)×10−4 for α-Al2O3, (1.66±0.23)×10−4 for MgO, (9.70±1.95)×10−5 for Fe2O3, and (5.22±0.9)×10−5 for SiO2. These metal oxide powders exhibit some catalytic behavior toward the decomposition of hydrogen peroxide excluding SiO2. H2O2 can be destroyed on Fe2O3 surface and O2 is formed. The experimental results suggest that the heterogeneous loss on mineral surface can represent an important sink of hydrogen peroxide.
Lithium fluoride nanowires via vapor-liquid-solid growth

Lithium fluoride (LiF) nanowires with diameter of 100 nm-500 nm and length of tens of microns were synthesized via vapor-liquid-solid growth. Cubic-structured single-crystalline LiF nanowires grew along the and crystallographic directions, respectively. The growth of the LiF nanowires was proposed by the catalysis of Zn droplets decomposed from the ZnO. The LiF nanowire could be a potential candidate for the room-temperature tunable color center nanolaser.
Wet chemical etching of AlN

Single‐crystal AlN grown on Al2O3 is found to be wet etched by AZ400K photoresist developer solution, in which the active component is KOH. The etching is thermally activated with an activation energy of 15.5±0.4 kcal mol−1, and the etch rate is found to be strongly dependent on the crystalline quality of the AlN. There was no dependence of etch rate on solution agitation or any crystallographic dependence noted, and the etching is selective over other binary group III nitrides (GaN, InN) and substrate materials such as Al2O3 and GaAs.
Experimentation and modeling of organic photocontamination on lithographic optics

Photodeposition of organic films on transparent substrates irradiated in the presence of trace levels of hydrocarbons has been experimentally investigated and a model is presented that describes the film growth behavior. The efficacy of a given organic precursor at forming a deposit is proportional to the product of its surface coverage and by its photon absorption cross section. These measurement are important in predicting the transmission characteristics of lithographic optics operating at 157-, 193-, and 248-nm wavelength. For example, a lens element irradiated continuously for one year in the presence of 1 part per billion of t-butyl benzene would exhibit a transmission of approximately 87 percent at 193 nm. The effects of oxygen- containing ambients are also documented, and methods for elimination and/or prevention of organic contamination are suggested.
Seasonal Variation of Storage Properties of Vendace (Coregonus albulaL.)

Abstract The freshness of vendace (Coregonus albulaL.) caught in Finland either in August or in April was followed over the storage period of 7 days. Microbiological analyses, measurement of volatile compounds using ion mobility based gas detector and measurements of electrical properties (Torrymeter score values) of fish were used to estimate the freshness of vendace. In the low environmental temperatures, the number of fish-associated bacteria was lower than during the summer season. This could be seen in 1-2 days longer shelf life of the catch, the maximum shelf life of vendace being approximately 6-7 days for winter fish and 5-6 days for summer fish. The differences in the amount of proteolytic and lipolytic bacteria may affect the degradation process during the storage of fish.
Tissue differentiation by diffuse reflectance spectroscopy for automated oral and maxillofacial laser surgery: ex vivo pilot study

Remote laser surgery lacks of haptic feedback during the laser ablation of tissue. Hence, there is a risk of iatrogenic damage or destruction of anatomical structures like nerves or salivary glands. Diffuse reflectance spectroscopy provides a straightforward and simple approach for optical tissue differentiation. We measured diffuse reflectance from seven various tissue types ex vivo. We applied Linear Discriminant Analysis (LDA) to differentiate the seven tissue types and computed the area under the ROC curve (AUC). Special emphasis was taken on the identification of nerves and salivary glands as the most crucial tissue for maxillofacial surgery. The results show a promise for differentiating tissues as guidance for oral and maxillofacial laser surgery by means of diffuse reflectance.
Zur Konjugation in makrocyclischen Bindungssystemen, VII. Synthese und Eigenschaften von Hexa-m-phenylen und Octa-m-phenylen

Aus der Reihe der bisher unbekannten Poly-m-phenylene wurden Hexa- und Octa-m-phenylen aus entsprechenden Arylen-dihalogeniden (z. B. 3.3′-Dibrom-biphenyl) durch Grignardierung und Umsetzung mit Kupfer(II)-chlorid oder Kobalt(II)-chlorid dargestellt. NMR-, UV-, IR-Spektren und andere Eigenschaften dieser Verbindungen wurden besonders unter dem Gesichtspunkt der π-Elektronen-Wechselwirkung im makrocyclischen System untersucht.
Thermal and pressure-induced martensitic phase transformations in a Ni–Al alloy modelled by Sutton–Chen embedded atom method

The Ni–Al alloys which exhibit the thermoelastic martensitic phase transformations in the composition range from 60 to 65 atomic percentage (at.%) of Ni are widely used in the high technology applications. In this study, both thermal and pressure-induced phase transformations in Ni-37.5 at. %Al alloy model were investigated by a molecular dynamics (MD) method. Physical interactions between atoms in the alloy system were modelled using the Sutton–Chen version of the embedded atom method based on many-body interactions. The potential parameters for cross interactions between Ni and Al atoms were estimated by optimising the results obtained from the MD simulations, taking into account the experimental data including the crystal lattice properties of the model alloy in high temperature phase.
The ultrafast dynamics of liquid CBrCl3 studied with optical Kerr effect and Raman scattering

The ultrafast inter- and intramolecular dynamics of liquid CBrCl3 are studied with a femtosecond laser in a pump/probe optical Kerr experiment. The prompt part of the observed Kerr signal is found to comprise not just electronic response but also coherent coupling. As reported in the literature, the weak and delayed part of the signal is attributed to three kinds of intermolecular dynamics: diffusive reorientation, polarizability distortion, and molecular libration with decay times, respectively, of 2 ps, 500 fs, and 190 fs. Included in the delayed Kerr signal are long lasting oscillations which are ascribed to quantum interference involving four normal vibrations of the molecule. By a careful fitting of both the time domain (Kerr) and frequency domain (Raman) data with existing theories the four vibrations are identified as ν2 = 422 cm−1, ν3 = 246 cm−1, ν5 = 295 cm−1, and ν6 = 191 cm−1, with dephasing times, 1.1 ps, 1.7 ps, 1 ps, and 1 ps, respectively.
RESONANCE RAYLEIGH LIGHT-SCATTERING OF THIAMINE HYDROCHLORIDE–NUCLEIC ACIDS–CETYL TRIMETHYL AMMONIUM BROMIDE SYSTEMS AND THEIR ANALYTICAL APPLICATION

ABSTRACT Resonance Rayleigh light-scattering (RRLS) of Thiamine Hydrochloride (TH)–nucleic acids–cetyl trimethyl ammonium bromide system and its analytical application was studied by using a common spectrofluorimeter, by which nucleic acids at nanogram level can be determined. TH–CTMAB reacts rapidly with nucleic acids at room temperature and the intensity of the weak common Rayleigh light scattering (RLS) of TH–CTMAB is enhanced remarkably by nucleic acids. The effective factors were studied and the optimum conditions were obtained. In TH–nucleic acids–CTMAB system, the formation of an ion association complex of TH–nucleic acids–CTMAB is considered as the reason of the enhancement of RRLS. It was also proved that the RRLS and RLS appeared in the same light scattering process. Linear relationships were found between the enhanced RRLS intensity at 406 nm and nucleic acids concentration in the range 8.0 × 10−9–1.0 × 10−5 g/mL for fish sperm DNA (fsDNA), 2.0 × 10−8–1.0 × 10−5 g/mL for calf thymus DNA (ctDNA), 1.0 × 10−8–1.0 × 10−5 g/mL for yeast RNA (yRNA). The detection limits are 2.6, 11.0, 6.3, ng/mL for fsDNA, ctDNA and yRNA, respectively. Three synthetic samples were determined with satisfaction.
Inactivation model of mold spores by infrared heating under non-isothermal conditions

The inactivation effect of infrared (IR) heating (peak wavelength of the lamp = 0.96 μm) at different intensities on two kinds of mold conidia ( Cladosporium sp. and Penicillium sp.) isolated from peaches was investigated on an agar growth medium. Treatment times of 40 s and 60 s were required for a one log re-duction in the population of Cladosporium sp. and Penicillium sp. microorganisms at a heating distance of 90 mm. The high resistance to IR heating exhibited by Penicillium sp. was caused by its high lethal temperature ( T ref ) of 326 K, whereas T ref of Cladosporium sp. is much lower at 316 K. The first order kinetics model parameters under non-isothermal conditions were obtained from the data. The prediction model agreed well with the experimental data with a Root Mean Squared Logarithmic Error (RMSLE) of 0.74 and 0.45 for Cladosporium sp. and Penicillium sp. , respectively.
The surface pollen and relative pollen production of the desert vegetation of the Alashan Plateau, western Inner Mongolia

This preliminary investigation focuses on the comparison of the recent pollen precipitation and its related vegetation of eight different plant communities in the Alashan Region, the most western part of the Inner Mongolia Autonomous Region. Most zonal and azonal communities can be well identified by their pollen spectra. Relative pollen production factors of various plant taxa have been calculated and the following sequences from over- to under represented taxa have been found for zonal vegetation: Chenopodiaceae, Artemisia, Ephedra, Nitraria, Reaumuria, Calligonum, Zygophyllum; and for azonal vegetation: Peganum, Populus, Tamarix, Lycium.
Modeling of Membrane Reactor

Abstract A two-dimensional model for a membrane reactor used for the absorption of CO2 into amines was developed and two solution procedures were tested for the combined diffusion-reaction problem. The method of lines/finite difference method is the fastest and most stable, but conservation of mass is not guaranteed. The finite volume method needs very good initial estimates to converge, and is much slower. This shows a potential problem in the use of commercial CFD-codes for coupled fluid dynamic, diffusion, and chemical reaction problems. The model has been validated with respect to effects of steep wall diffusivity profiles, membrane pore penetration, and available gas/liquid contact area. The agreement between simulated and experimental absorption fluxes is very good, and the experimental unit is found to have good sensitivity for obtaining kinetic and diffusion parameters.
Determination of stability constants using linear-scan and cyclic voltammograms

A method for determining stability constants of metal complex ions by means of linear-scan and cyclic voltammograms is described. It has been tested by comparing the obtained stability constants of cadmium oxalate with these derived from polarographic measurements. The results agree well with each other and with those of others. Furthermore, different systems have been studied using this method and the results agree well with previously reported values.
Manufacture of Thin-Film Solar Cells: Modeling and Control of Cu(InGa)Se2 Physical Vapor Deposition onto a Moving Substrate

Absorber layers for thin-film Cu(InGa)Se2 solar cells are produced by co-evaporation from elemental effusion sources. To meet the product specifications on thickness and composition, the vapor flow rates from the sources need to be controlled tightly. The thickness and composition of the final product are measured by X-ray fluorescence (XRF). Using the cinematic technique, a discrete dynamic model of the deposition process has been developed, and together with the XRF model, it can be cast into a Wiener model structure. The nonlinear map is globally invertible, which allows for linearization and complete decoupling of the individual control loops. Two types of controllers were tested in simulation studies: model predictive control (MPC) and internal model control (IMC). For MPC, both controllers with output bias and state estimation were developed; for IMC, both first-order plus time delay and state space models were used. Controller performance for reference tracking is compared under input, parametric,.
Comprehensive analysis of soils and rocks by spark-source mass spectrometry

A description is given of the techniques used for the quantitative analysis of rocks and soils by spark-source mass spectrometry with aluminium as the conducting material. Details are given of photographic plate emulsion calibration and evaluation methods together with the interference correction procedures essential before measuring, and finally before applying, the relative sensitivity coefficients used to standardise the analysis. More than 50 elements can be determined and a typical precision of ±10–15% is attained. The techniques are illustrated by application to the analysis of soils, concentrates of acetic acid extracts of soils and US Geological Survey Standard Rocks G-2 and AGV-1.
Composition of the Essential Oil from Leaves and Fruits of Salvia palaefolia Kunth Grown in Colombia

Abstract The composition of the essential oils from leaves of Salvia palaefolia Kunth was analyzed by GC and combined GC/MS. Fifty compounds were identified which constitute more than 84% of the composition. Major compounds in the oil were β-caryophyllene (32.2%) and caryophyllene oxide (31.6%).
Solid–fluid coexistence of the Lennard-Jones system from absolute free energy calculations

The thermodynamic properties of coexisting solid and fluid phases are computed for the Lennard-Jones system. We make absolute Helmholtz free energy calculations for fluid and solid reference thermodynamic states and we compute differences in free energy relatively to these states in order to obtain thermodynamic properties in a range of temperatures and densities. For the free energy difference calculations we use a previously developed method [A. L. Ferreira and M. A. Barroso, Phys. Rev. E 61, 1195 (2000)]. Our results are compared with others available in the literature. Furthermore, we present absolute values of the Helmholtz free energy along solid–fluid coexistence lines.
Adsorção do corante Reativo Azul 19 em solução aquosa por lama vermelha tratada quimicamente com peróxido de hidrogênio

Adsorption of Reactive Blue 19 dye onto activated red mud was investigated. Red mud was treated with hydrogen peroxide (LVQ) and heated at both 400 oC (LVQ400) and 500 oC (LVQ500). These samples were characterized by pH, specific surface area, point of zero charge and mineralogical composition. Adsorption was found to be significantly dependent on solution pH, with acidic conditions proving to be the most favorable. The adsorption followed pseudo-second-order kinetics. The Langmuir isotherm was the most appropriate to describe the phenomenon of dye removal using LVQ, LVQ400 and LVQ500, with maximum adsorption capacity of 384.62, 357.14 and 454.54 mg g-1, respectively.
Polymeric Enzymes and Enzyme Analogs

Today the production and utilization of natural enzymes in processing foods, beverages, textiles, paper, pharmaceuticals, etc., has become a multimillion-dollar industry [1,2]. With the rapidly increasing knowledge of the structures and mode of action of natural enzymes, it should be possible to synthesize relatively simple molecules which would incorporate all the functional features of the natural enzyme, which would possess a catalytic efficiency equivalent to or greater than the natural enzyme, and which would remain stable over a wide range of working conditions. By linking such simple “enzyme units” into an insoluble polymeric framework, additional advantages could be realized, such as activation of the catalysis, avoidance of contamination of the substrate solution by the synthetic enzyme system, and ready filtration of the polymeric system from the solution on completion of reaction.
Size and shape trump charge in interactions of oxovanadates with self-assembled interfaces: application of continuous shape measure analysis to the decavanadate anion

Polyoxometalates can serve as versatile catalysts in aqueous media. Solvation of these compounds is critical to their catalytic properties. In the studies reported here, we employ 51V NMR spectroscopy, dynamic light scattering and continuous shape measure analysis to probe the solvation of two polyoxometalates, decavanadate and monomolybdononavanadate, encapsulated in reverse micelles. The 51V NMR chemical shift reports on the protonation state of the oxometalate while its linewidth reveals the local environment sensed by the oxometalate in the reverse micelle. We have shown that placement of decavanadate in several protonation states in a microemulsion results in spectroscopic observation of the deprotonated [V10O28]6− (V10) molecule (Baruah, et al., J. Am. Chem. Soc., 2006, 128(39), 12758–12765). Previous studies have shown that the oxometalate requires at least 2–3 layers of water to stabilize it in the reverse micelles and present work shows that no differences are observed whether oxometalate has a charge of −5 or −6. The dynamic light scattering studies demonstrate that the size of the reverse micelles containing polyoxometalate does not change significantly upon loading. Finally, continuous shape measure (CShM) further describes the structural perturbation of V10 as one of the V-atoms is replaced with a heteroatom. CShM analysis shows minor structural perturbation of the oxovanadate core with heteroatom replacements even though the charge and thus overall polarity of the anion changes. Similarly, the continuous shape measure analysis of protonated forms of V10 show that the variation related to protonation of the V10 anion does not significantly change the shapes of the different classes of vanadium atoms within the compact oxoanion even though the charge and thus overall polarity of the anion changes. Thus, the change in shape and steric interactions are very minor because any change in geometry is counteracted by changes elsewhere in the structure. This study represents the first application of shape measures to oxometalates. Because size and shape could both be critical for interaction with interfaces, two differently charged oxometalates are placed in a nanosized water droplet to investigate how they are solvated. Because little change was observed in the 51VNMR spectra and smaller changes were found in the size, we conclude that the shape was most important for this interaction and that changes in charge appeared to have a smaller impact on the system.
DIFFUSION QUANTUM MONTE CARLO CALCULATION OF POSITRONIUM AFFINITY OF LITHIUM

The diffusion quantum Monte Carlo (DQMC) method simulating the Green’s function to quadratic accuracy is applied to the computation of the positronium affinity of the lithium atom. The result suggests that the positronium lithium system, [e+﹍Li−] is a stable entity with respect to positronium detachment as well as positron dissociation.
TESTING REPRESENTATION OF INHOMOGENEOUS COMPOSITION IN LITHIUM TANTALATE

ABSTRACT Testing representations of inhomogeneous composition of 36°Y-X LiTaO3 single crystal for SAW devices are investigated using HRTAXRD and elaborate structure of infrared absorption spectrum of OH-stretch mode in 3450–3550 cm− 1, contrasting them with Curie temperature (Tc) and ultraviolet absorption edge. Lineshape and relative intensity of OH spectrum vary with composition inhomogeneity of sample. Change of Lattice constants by HRTAXRD is sensitive. Change of constant “c” is more conceivable rather than “a” and Local scan with 32 times of OH spectrum in 3450–3550 cm− 1 are more intuitionistic than T c and UV absorption edge to reflect inhomogeneity by Li deficiency. Results of various method adopted are approved each other.