Miracle-dz/UniFAR-FTUs huggingface dataset:
Synthesis of Ordered Zirconium Titanate (Zr,Ti)2O4 from the Oxides Using Fluxes

The crystallization of ordered (Zr,Ti)2O4 from the oxides succeeded for the first time, at 800°–1200°C and 13–20 kbar, using either ammonium carbonate or copper oxide as flux. The composition of the ordered phase, coexisting with either zirconia or rutile, is pressure–temperature dependent, ranging from XTi= 0.60 to 0.68. Its reproducibility and reversibility suggest the ordered compound crystallized at/near thermodynamic equilibrium. The presence of flux permits the equilibration of phase assemblages well below 1200°C, a region previously inaccessible for equilibrium experiments in the ZrO2–TiO2 system due to sluggish kinetics. Thus we were able to determine the ZrO2–TiO2 phase diagram at 20 kbar at temperatures as low as 800°C. In contrast, room-pressure experiments did not result in the spontaneous nucleation of ordered (Zr,Ti)2O4 from the oxides, and seeds were required to initiate growth. The flux-aided synthesis of ordered (Zr,Ti)2O4 from the oxides, at constant temperature and in its stability field, has the following advantages over previous crystallization attempts, which consisted of slow cooling of the disordered polymorph through the ordering transition. The ordered compound forms at equilibrium, therefore permitting phase equilibrium studies and thermodynamic interpretation. Large grain sizes facilitate quantitative analysis of the composition with electron microscopy. Microcracks and ZrO2 exsolution, reported from samples cooled through the transition, can be avoided. The composition and the ordering state of the ordered compound can be controlled with pressure and temperature. Using the flux-based synthesis method, well-crystallized samples can now be obtained for future crystal structure refinements, calorimetric and dielectric measurements, or investigations into the phase transition.
High refractive index and low-birefringence polyamides containing thiazole and naphthalene units

Highly refractive and solution processable polyamides (PAs) were synthesized by the introduction of thiazole rings, naphthalene groups, and thioether linkages. These PAs were synthesized by the polycondensation of a new diamine monomer, 5,5′-thiobis(2-amino-4-(2-naphthyl)thiazole) (DA), with various aromatic diacids. The bulky pendant naphthyl units endowed the resulting PAs with non-coplanar structures and excellent solubilities in organic solvents. The obtained PAs showed high thermal stability, with 10% weight loss temperatures exceeding 478 °C under nitrogen and 431 °C in air atmosphere, while their glass transition temperatures were in the range of 194–229 °C. The synergic effects of the thiazole groups, naphthyl substituents, and thioether linkages provided PAs with very high refractive indices of up to 1.7701 at 632.8 nm, along with small birefringences (<0.0076) and high Abbe's numbers. The structure–property relationships of these PAs due to the presence of naphthyl substituents were also studied in detail by comparing the results with the previously reported analogous PAs.
The development of paper microfluidic devices for presumptive drug detection

A paper microfluidic device has been developed for the presumptive testing of seized drugs in forensic casework. The procedure involves creating hydrophilic channels on chromatographic paper using wax printing and thermal lamination. The channels are connected to a single stem that draws an unknown analyte solution up into 6 different lanes. A different colorimetric reaction occurs within each lane, permitting the multiplexed detection of a variety of different compounds, including cocaine, opiates, ketamine, and various phenethyl amines. Furthermore, the linear orientation of the lanes permits series of reactants to be placed in each channel, enhancing stability and permitting sequential interaction with the analyte as the solvent front passes through each individual reagent. The resultant device was characterized for sensitivity and tested with a variety of common interferences and drug diluents. It should prove a useful device for screening seized drugs.
Critical Properties, Normal Boiling Temperatures, and Acentric Factors of Fifty Ionic Liquids

The critical properties, the normal boiling temperatures, and the acentric factors of ionic liquids have been determined using an extended group contribution method based on the well-known concepts of Lydersen and of Joback and Reid. The critical properties of ionic liquids cannot be experimentally determined in many cases since most of these compounds start to decompose as the temperature approaches the normal boiling point. However, for the development of thermodynamic models either for pure components or for mixtures containing ionic liquids, the critical properties and other physical parameters are required. The so-called group contribution methods have been commonly used to estimate the critical properties of many substances for which these properties are not available, but no attempt has been made to estimate the critical properties of ionic liquids, as presented in this study. The method does not require any additional data besides the knowledge of the structure of the molecule and its molecular weight. Since experimental critical properties of ionic liquids are not available, the accuracy of the method is checked by calculating the liquid densities of the ionic liquids considered in the study. The results show that the values determined for the critical properties, for the normal boiling temperatures, and for the acentric factors are accurate enough for engineering calculations, for generalized correlations, and for equation of state methods, among other applications.
Quantitative method for determining the concentration of mercury(II) sulphide in soils and sediments

A method for extracting mercury from soil sequentially using HNO3 and a saturated solution of sodium sulphide (ss-Na2S) is described. Most chemical forms of mercury are soluble in HNO3, with the exception of HgS. Because HgS is soluble in Na2S solution, a sequential extraction procedure was developed to determine the distribution of HgS in soil. To determine the efficiency of this sequential extraction procedure, soil samples were spiked with either 203HgS or 203HgCl2 and extracted sequentially with HNO3 and ss-Na2S. For samples spiked with 203HgCl2, HNO3 extracted 95 and ss-Na2S 1% of the added 203HgCl2. In contrast, for soil spiked with 203HgS, HNO3 extracted 1 and ss-Na2S 98% of the added 203HgS. When this sequential extraction procedure was applied to mercury-contaminated soil, the mercury concentrations in the combined HNO3 and ss-Na2S extracts accounted for 99% of the total mercury present. Further, of the total mercury present, 74–100% was HgS as determined by the concentration of mercury in the ss-Na2S extract. These results suggest that the proposed sequential extraction procedure can selectively differentiate HgS from other species and compounds of mercury in soil.
Microencapsulation of Fish Oil Using Hydroxypropyl Methylcellulose As a Carrier Material by Spray Drying

Spray drying is an important method in the food industry for the production of encapsulated oil to improve the handling and flow properties of the powder. In this study, the effect of mixture of polymers on the encapsulation of fish oil by spray drying was investigated. Fish oil powder were produced using different ratios of mixtures of hydroxypropyl methylcellulose (HPMC) 15 cps and HPMC 5 cps. Scanning electron microscopy and the amount of extracted oil from the surface revealed that the formulation containing high concentration of polymer mixture provided the highest protective and prolonged effect on the covering of fish oil. The particle sizes of less than 60 μm were obtained for all the formulations. The powder density was very suitable, which improves the flowability of the powder. Microencapsulation efficiency (69.16–74.75%) and surface morphology of encapsulated oil showed that the stability was increased and hence increased its acceptability as alternative primary polymers. Practical Applications A relatively inexpensive and food-grade particles of encapsulated fish oil could be obtained, which are free from any organic solvents. Moreover, this process, parameters and technique could be facilitated in the food, pharmaceutical and nutraceutical industries.
Elastic Properties of Poly(N-isopropylacrylamide) and Poly(acrylamide) Hydrogels Studied by Scanning Force Microscopy

Poly(N-isopropylacrylamide) (PNIPAAm) and poly(acrylamide) (PAAm) hydrogels of varying cross-linker concentration were characterized for their swelling behavior in water. Local elastic properties of these hydrogels were studied using atomic force microscopy (AFM) in a temperature-controlled liquid cell. Elastic moduli (Young's moduli) of both PNIMAAm and PAAm hydrogels were determined at different temperatures and varying cross-linker concentrations. Spherical probes (micrometer sized) as well as sharp conical probes were used in force vs displacement data acquisition. Young's moduli were determined by evaluating the indentation of the gel surface as a function of the probing load. On PNIPAAm hydrogel surfaces a dramatic increase of the stiffness (up to 10 times) was observed when crossing the phase transition at ∼33 °C. The cross-linker concentration has a strong influence on Young's modulus for temperatures above the critical temperature while only small variations were seen for temperatures below 33 °C.
Fundamentals of Preparative and Nonlinear Chromatography

The second edition of Fundamentals of Preparative and Nonlinear Chromatography is devoted to the fundamentals of a new process of purification or extraction of chemicals or proteins widely used in the pharmaceutical industry and in preparative chromatography. This process permits the preparation of extremely pure compounds satisfying the requests of the US Food and Drug Administration. The book describes the fundamentals of thermodynamics, mass transfer kinetics, and flow through porous media that are relevant to chromatography. It presents the models used in chromatography and their solutions, discusses the applications made, describes the different processes used, their numerous applications, and the methods of optimization of the experimental conditions of this process.
Hydroxyl Radical Formation during Peroxynitrous Acid Decomposition

Yields of O2 formed during decomposition of peroxynitrous acid (ONOOH) under widely varying medium conditions are compared to predictions based upon the assumption that the reaction involves formation of discrete •OH and •NO2 radicals as oxidizing intermediates. The kinetic model used includes all reactions of •OH, •O2-, and reactive nitrogen species known to be important under the prevailing conditions; because the rate constants for all of these reactions have been independently measured, the calculations contain no adjustable fitting parameters. The model quantitatively accounts for (1) the complex pH dependence of the O2 yields and (2) the unusual effects of NO2-, which inhibits O2 formation in neutral, but not alkaline, solutions and also reverses inhibition by organic •OH scavengers in alkaline media. Other observations, including quenching of O2 yields by ferrocyanide and bicarbonate, the pressure dependence of the decomposition rate, and the reported dynamic behavior for O2 generation in the prese.
A reusable Mn(II)-dampy-MCM-41 system for single step amination of benzene to aniline using hydroxylamine

Reaction methodology for C–H bond amination of benzene catalyzed by Mn(II)-dien (ampy) immobilized organo modified MCM-41 in the presence of hydroxylamine in acetic acid–water medium is described. The organic–inorganic hybrid heterogeneous catalyst achieves high catalytic activity and selectivity for one step amination of benzene. Characterization of the immobilized catalyst by powder X-ray diffraction (XRD), N2 adsorption–desorption, CP MAS NMR spectroscopy (13C and 29Si), Fourier transform infrared spectroscopy (FT-IR) and diffuse reflectance UV–Vis spectroscopy demonstrates the successful grafting of the complex into functionalized mesoporous silica and that the mesostructure has not been destroyed in the multistep synthetic procedure. The variation of reaction conditions such as solvent, temperature, time, catalyst concentration etc. is well demonstrated to achieve high catalytic activity. Moreover, the anchored catalyst can be recovered and reused for multiple cycles without appreciable loss in catalytic activity, which is an alternative to the conventional industrial process.
Potentiometric titration of polyelectrolyte gels

The dependence of the degree of ionization of highly swollen, crosslinked polyelectrolyte gels (immersed in salt solution) on the pH of the external equilibrium solution was investigated. A potentiometric equation was derived theoretically, comprising an ideal term, a Donnan term, and a term due to polyelectrolyte electrostatic interactions. Measurements were carried out with polymethacrylate gels in solution of LiCl, NaCl, or KCl. No difference in behavior was found with the different cations, and the observed dependence of the titration curves on ionic strength, degree of crosslinking, and degree of swelling was satisfactorily accounted for by the theory.
Surface adsorption-migration kinetics

A random walk adsorption–migration kinetics model has been developed to describe the time‐varying layer‐by‐layer adsorption buildup on a smooth surface under continuous molecular flux impingement. The basic approach of this stochastic model is to determine the transition probability for each adsorbed layer by detailed balancing of layer‐by‐layer adsorption, desorption, and migration rates at any given time, whereupon the net surface adsorption quantity as a function of time can be predicted. In essence, this theory constitutes a generalized Brunauer–Emmett–Teller model with adsorption kinetics and interlayer migration considerations. Based on this theory, the transient adsorption–migration problem can be described by a system of Kolmogorov quasilinear differential equations for a Markov process. A numerical scheme has been developed to solve this system of equations, and the solution has been tested with a heavy‐molecule DC‐704 lubricating oil outgassing‐deposition problem. Good theory/data agreement was .
THERMODYNAMICS OF EXTRACTION OF Am(III) AND Eu(III) FROM NITRATE AND THIOCYANATE MEDIA WITH OCTYL(PHENYL)-N,N-DIISOBUTYLCARBAMOYLMETHYLPHOSPHINE OXIDE

ABSTRACT The extraction of Am(III) and Eu(III) from 1.0 M NH4NO3 and NHS4SCN at pH 2.60 into octyl(pheriyl)-N,N-diisobutylcarbamoylmethylphosphine oxide (CMPO) in n-dodecane has been studied in the temperature range 15.0 to 45.0°C. Under all conditions, the species ML3·CMPO is the dominant extracted complex. The extraction equilibrium constants are at least 103 higher in the SCN- systems than in the NO3 - systems. This difference is attributed to the relative energy associated with transfer of the anions from the aqueous to the: extractant phase. Extraction enthalpies and entropies have been calculated in each system from the temperature dependence of Kex. Enthalpies are considerably more exothermic in the thiocyanate system for both metal ions. Comparison of ΔHAm SCN with ΔHEU SCN gives a possible indication of enhanced Am-SCN bond strength in the extracted complex.
Determination of methylmercury by solid-phase microextraction inductively coupled plasma mass spectrometry: a new sample introduction method for volatile metal species

Direct coupling of solid-phase microextraction (SPME) with inductively coupled plasma mass spectrometry (ICP-MS) is described for methylmercury speciation. A thermal desorption interface, consisting of a heated, glass-lined splitless-type GC injector, was placed directly at the base of the torch to minimize the length of transfer line. This arrangement provides for fast desorption and high sample introduction efficiency. Direct liquid immersion and headspace extraction of methylmercury was studied, including the effect of temperature and time on the extraction efficiency. For clean solutions, immersion sampling SPME provided good sensitivity that was linear over two orders of magnitude whereas headspace sampling showed 15% lower sensitivity, but a linear range of more than three orders of magnitude. The detection limit for headspace methylmercury sampling was 0.2 ng ml−1. Calibration by the method of additions using direct extraction revealed a severe matrix effect with biological tissue samples, diminishing the methylmercury response 70-fold, whereas that obtained by headspace extraction was statistically indistinguishable from signals generated using matrix free standards. Analytical results showed good agreement between certified and measured values for analysis of NRCC DORM-2, (Dogfish muscle) and DOLT-2 (Dogfish liver) reference materials.
Instrumentation for FT-IR Imaging

Infrared (IR) spectroscopic imaging is the complete synthesis of IR spectroscopy with sample visualization and greatly extends the capabilities of conventional IR spectroscopy. The technique can be used to explore the heterogeneity of a single sample, or as a parallel spectroscopic technique to characterize multiple samples simultaneously. The historical development of IR arrays, one of the key enabling technologies, is discussed. Current instrumental implementations, design criteria specific to imaging systems, and signal-to-noise considerations for step-scan systems are presented. One of the benefits of vibrational spectroscopic imaging is the vast amount of spectral and spatial data that is obtained. To optimize data mining strategies for these data sets, a variety of multivariate and statistical approaches are summarized. Specific applications in polymer, agricultural, and biomedical fields are shown, which serve to elucidate the varied applications and utility of the technique. Keywords: infrared spectroscopic imaging; vibrational spectroscopic imaging; chemical imaging; multivariate data processing; infrared arrays; parallel spectroscopy; infrared microscopy
Phase-shift in waveguide integrated Ge quantum wells

We report on the electro-refractive effect in Ge/SiGe multiple quantum wells grown by low energy plasma enhanced chemical vapor deposition (LEPECVD). The electro-refractive effect was experimentally characterized by the shift of Fabry-Perot fringes in the transmission spectra of a 64 μm long slab waveguide. A refractive index variation up to 1.3 × 10-3 was measured with an applied electric field of 88 kV/cm at 1475 nm, 50 meV below the excitonic resonance, with a VπLπ figure of merit of 0.46 V×cm. The device performances are promising for the realization of Mach Zehnder modulators in the Ge-Si material platform.
Ground- and surface-water chemistry of Handcart Gulch, Park County, Colorado, 2003-2006

As part of a multidisciplinary project to determine the processes that control ground-water chemistry and flow in mineralized alpine environments, groundand surface-water samples from Handcart Gulch, Colorado were collected for analysis of inorganic solutes and water and dissolved sulfate stable isotopes in selected samples. The primary aim of this study was to document variations in ground-water chemistry in Handcart Gulch and to identify changes in water chemistry along the receiving stream of Handcart Gulch. Water analyses are reported for ground-water samples collected from 12 wells in Handcart Gulch, Colorado. Samples were collected between August 2003 and October 2005. Water analyses for surface-water samples are reported for 50 samples collected from Handcart Gulch and its inflows during a low-flow tracer injection on August 6, 2003. In addition, water analyses are reported for three other Handcart Gulch stream samples collected in September 2005 and March 2006. Reported analyses include field parameters (pH, specific conductance, temperature, dissolved oxygen, and Eh), major and trace constituents, oxygen and hydrogen isotopic composition of water and oxygen and sulfur isotopic composition of dissolved sulfate. Ground-water samples from this study are Ca-SO4 type and range in pH from 2.5 to 6.8. Most of the samples (75 percent) have pH values between 3.3 and 4.3. Surface water samples are also Ca-SO4 type and have a narrower range in pH (2.7–4.0). Groundand surface-water samples vary from relatively dilute (specific conductance of 68 μS/cm) to concentrated (specific conductance of 2,000 μS/cm).
An ATR‐FTIR study on penetration of resins in wood

Wood samples were treated with allylic ether resins having various molecular weights, various structures and with the use of different solvents. Using a technique based on Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR-FTIR), differences in the characteristic bands of wood and resin were monitored throughout a piece of wood treated with resins and thus a penetration profile was demonstrated. ATR-FTIR showed that there were differences in the chemical composition of the wood itself at different depths from the surface. The resins could be detected at a depth of more than 3 mm into the wood after 4 days of penetration by gravity. Using a characteristic band for wood as an internal standard, it could be demonstrated that penetration depends upon the solvent used, molecular weight of the resin and also morphology of the wood. Holzproben wurden mit Allyletherharzen mit verschiedenen Molekulargewichten, unterschiedlichen Strukturen und unter Verwendung verschiedener Lorsungsmittel behandelt. Mit einer auf der ATR-FTIR-Spektroskopie beruhenden Methode wurden anhand der Unterschiede in den fur Holz und Harz charakteristischen Banden Penetrationsprofile erstellt. Mit dieser Methode konnten Unterschiede in der chemischen Zusammensetzung des Holzes in Abhangigkeit von der Entfernung von der Oberflache nachgewiesen werden. Die Harze konnten nach 4 Tagen Penetration unter Schwerkraft in mehr als 3 mm Tiefe nachgewiesen werden. Anhand einer fur Holz charakteristischen Bande als internem Standard wird gezeigt, das die Penetration vom Losungsmittel, vom Molekulargewicht des Harzes und der Struktur des Holzes abhangt.