Miracle-dz/UniFAR-FTUs huggingface dataset:
Distribution of degradation products of alkylphenol ethoxylates near sewage treatment plants in the lower Great Lakes, North America

Degradation of alkylphenol ethoxylate (APEO) surfactants in the environment leads to the formation of relatively hydrophobic compounds such as nonylphenol (NP), octylphenol (OP), nonylphenol monoethoxylate (NP1EO), and nonylphenol diethoxylate (NP2EO) that have been shown to have estrogenic activity. Previous studies have shown that sewage treatment plants (STPs) are point sources for these compounds in the aquatic environment. We collected sediment samples at several sites in the vicinity of STPs in Hamilton Harbour and in the Detroit River to determine the spatial distribution of the degradation products of APEOs. In addition, we deployed semipermeable membrane devices (SPMDs) and caged freshwater mussels (Elliptio complanata) at these locations to determine the distribution of these compounds in the dissolved phase and their potential to bioaccumulate in aquatic organisms. The NP, OP, NP1EO, and NP2EO were found at μg/g (dry wt.) concentrations in sediments and accumulated to ng/g (wet wt.) concentrations in caged mussels near the STPs. However, in the Detroit River, the concentrations of these compounds declined to near background levels in the sediments, water column (i.e., SPMDs), and biota at stations about 1 km downstream from STPs. At stations in Hamilton Harbour, concentrations of APEO degradation products also declined markedly in sediments and SPMDs located a few hundred meters from the STP. These data indicate that degradation products of APEOs can be accumulated by biota near STPs. However, the environmental distribution of these compounds is localized to areas close to the point of discharge.
Challenges in mining the literature for chemical information

Chemical information extracted from the literature is of immense value for the pharmaceutical and chemical industries in many areas, including supporting drug discovery, manufacturing processes, or intellectual property protection. However, the exponential growth of the chemical literature has made it increasingly difficult for researchers to find the information they need within a reasonable time-frame. In order to address this issue, a large number of text mining approaches have been developed that can extract chemical information from different types of literature. But the lack of a single universal standard for chemical structure and nomenclature representation has posed significant challenges in mining the chemical information. Hence, a review on the current state of chemical text mining, problems confronted, solutions available, and future prospectus is presented.
Photoyellowing of Milled Wood Lignin and Peroxide-Bleached Milled Wood Lignin in Solid 2-Hydroxypropylcellulose Films After Sodium Borohydride Reduction and Catalytic Hydrogenation in Solution: an Uv/Vis Absorption Spectroscopic Study

SUMMARY UV absorption spectroscopy was used to determine the chromophore composition of tetrahydrof uran/water-soluble milled wood lignin (MWL) and peroxide-bleached lignin (LHO) using ionization difference UV spectroscopy. MWL and LHO were treated in solution with sodium borohydride to reduce the carbonyl chromophores which were shown to be prone to induce photoyellowing. Furthermore, the reduced solutions were hydrogenated in solution over Pd/C catalyst to eliminate the aromatic-conjugated double bonds that also induce photodiscoloration. The lignins were incorporated into 2-hydroxypropylcellulose (HPC) at a concentration near 0.5% and then irradiated with filtered light (λ > 300 nm) in the form of solid, transparent films. The photochemistry of the different samples was followed by UV/Vis absorption spectroscopy and the kinetics of discoloration and aromatic ring destruction were established. The peroxide-bleached, reduced, and hydrogenated lignin was found to be almost completely stable in the solid c.
In Vivo Demonstration of α1A-Adrenoceptor Subtype Selectivity of KMD-3213 in Rat Tissues

The present study was undertaken to characterize the in vivo α1-adrenoceptor binding of KMD-3213, a novel selective antagonist of α1A-adrenoceptors, in rat tissues by using a tritiated ligand with high specific activity, in comparison with that of [3H]prazosin. A significant degree of in vivo specific binding of [3H]KMD-3213 after i.v. injection of the radioligand (1.4 nmol/kg) was seen in most rat tissues, except the cerebral cortex, spleen, and liver, which showed a little or no specific binding. There was a notable difference among tissues in the time course of specific [3H]KMD-3213 binding after i.v. injection of the ligand. The specific binding in the lung, kidney, and spleen was greatest at 10 min and declined rapidly with the disappearance of the ligand from the plasma. On the other hand, [3H]KMD-3213 binding in the submaxillary gland, vas deferens, and prostate attained peak levels at 60 min, and a considerable degree of binding was present even at 240 min. After i.v. injection of a similar dose (1.2 nmol/kg) of [3H]prazosin in rats, the in vivo specific binding in the submaxillary gland was greatest at 10 min and then it fell rapidly, whereas [3H]prazosin binding in the spleen attained a peak level at 60 min, and this was maintained even at 120 min. The AUC0–120 values of the specific binding for [3H]KMD-3213, compared with those of [3H]prazosin, were markedly lower in the rat aorta, spleen, and liver, whereas the prostate, submaxillary gland, and lung showed significantly higher AUC0–120 values of [3H]KMD-3213 compared with [3H]prazosin. Furthermore, the in vivo specific binding of [3H]KMD-3213 at dose ranges of 1.4 to 13.6 nmol/kg increased linearly in the prostate and submaxillary gland, but did not increase in a dose-dependent manner in the spleen. On the other hand, there was a dose-dependent increase in the in vivo specific binding of [3H]prazosin at doses of 1.2 to 10.6 nmol/kg in all tissues. The in vivo specific binding of [3H]KMD-3213 in rat tissues was reduced by concomitant i.v. injection of low doses of prazosin in a dose-dependent manner, but not by even a relatively high dose of yohimbine. In conclusion, the present study shows that KMD-3213 binds to the α1A-adrenoceptor subtype with a higher affinity than to the α1B- and α1D- subtypes under in vivo condition, thus leading to prostate selectivity.
Toxic Gas and Vapour Detection by Polyaniline Gas Sensors

T he response mechanism of polyaniline to a selection of gases and vapours was investigated by measuring its conductance and mass changes by using a four-probe method, elemental analysis, and X-Ray fluorescence (XRF) technique. The prepared films were exposed to hydrogen halides, hydrogen cyanide, hydrogen sulphide, halogens, acetic acid, mono-, di-, and trichloroacetic acid, formaldehyde, hexachloroace-tone, 1,3,5-trichloromethyl benzene, methylbenzyl bromide, bromoacetone and cyanogen bromide. It is observed that the polyaniline conductance changes are partly due to two-stage sorption perhaps involving the swelling of the polymer and gas diffusion. All the films were exposed to dilute ammonia solution or vapours of organic solvents and swelled before doping, which could modify the mass and electrical measurements. It was demonstrated that slightly additional amounts of HCl gas in tested gases will significantly influence the conductivity. It is concluded that the response mechanism of polyaniline sensing of different gases and vapours is due to a mixed response involving electronic and physical effects.
Infrared stealth and anticorrosion performances of organically modified silicate‐NiZn ferrite/polyaniline hybrid coatings

Hybrid coatings based on organically modified silicate-Ni0.5Zn0. 5Fe2O4/polyaniline were synthesized through a sol–gel technique with different NiZn ferrite/polyaniline weight ratio (1/1, 1/2, 1/5). These hybrid films were deposited via spin coating onto an aluminum alloy to improve the corrosion protection and to act as infrared stealth coatings. The effects induced by the NiZn ferrite/polyaniline hybrids on the chain dynamic, ferromagnetic behavior, infrared stealth, and anticorrosion performances of the coated samples were investigated. The rotating-frame spin-lattice relaxation times and scale of the spin-diffusion path length indicated that the configuration of the hybrid films was highly cross-linked and dense. The thermal extinction of the hybrid coatings increased with the increase in the polyaniline content. Potentio-dynamic and salt-spray analysis revealed that the hybrid films provided an exceptional barrier and corrosion protection in comparison with untreated aluminum alloy substrates. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 926–935, 2008
Impedance studies on chromite-titanate porous electrodes under reducing conditions

Two types of lanthanum based chromite-titanate perovskite materials have been tested for use as porous ceramic anodes in SOFC applications. The calcium- or strontium- doped chromium-rich materials, with composition La0.7A0. 3Cr0.8Ti0. 2O3- (A = Ca, Sr), showed p-type conductivity under reducing conditions. The titanium-rich composition, La0.7Ca0. 3Cr0.2Ti0. 8O3-, showed n-type conductivity. Both type of materials were active electrodes in a H2/H2O gas mixture at 850 C. The electronic conductivity becomes an important limiting factor when the electrode thickness is reduced from 100 l mt o 20lm. For the 20 lm thin layer electrodes a dominant (fractal) Gerischer type response was observed in the electrode dispersion. The high frequency cut-off’ resistance showed a significant dependence on PO2 , similar to that found for the electronic conductivity. This effect could be ascribed to a limiting sheet resistance of the electrodes. The ceramic electrodes were found to be quite stable and reproducible.
Feed Intake and Digestibility of Total Mixed Ration fed Murciano-Granadina Dairy Goats

A digestibility trial was carried out in order to determine the quality of a commercial total mixed ration offered to lactating dairy goats. Three, 3 years old Murciano-Granadina goats at mid lactation were used in a Latin Square Design and, intake, apparent total tract digestibility and milk production and composition was determined in a total mixed ration offered at three levels; 2, 3 and 4 kg/d. When 2 kg/d was offered, lower dry matter intake than 3 or 4 kg/d was observed, and no significant differences were found for apparent digestibility among treatments. Significant differences were found for milk production and, greater and significant values for chemical composition (energy, protein and fat) were observed for 3 and 4 than 2 kg offered per day. No lactose difference was obtained. Although goats selected the ingredients and higher percentage of particles < 0.99 mm were found into the refusals for 2 kg/d of diet offered, the use of 4 kg/d is not of economical interest because it is necessary to permit 40% of refusals and it is not efficient because the increase in voluntary DMI and milk yield was only about 6 and 7% respectively.
Materials modification at zirconium–silicon interface using swift heavy ions

The reactivity of the Zr/Si interface induced by swift heavy ion beams of Au has been investigated in the present work. Zirconium was evaporated on a clean silicon substrate in ultra high vacuum (UHV) at a pressure of 10−8 Torr by the electron beam evaporation technique and the final layer was a thin film of Au to avoid oxidation of zirconium. The Zr/Si system was irradiated by 350 MeV Au26+ ions at liquid nitrogen temperature at different fluences (0.46×1014, 1.85×1014 and 4.62×1014 ions/cm2). Rutherford back scattering (RBS) spectroscopy using 2 MeV He ions was used to monitor the Zr and Si concentration profiles and interdiffusion at the interfaces. The irradiation at the Zr/Si interface showed mixing. X-ray diffraction measurements confirmed the formation of the ZrSi2 phase. Thermal spike formation and melting in the tracks was found to be the dominant process at the interfaces.
Colloid-Facilitated Contaminant Transport in Unsaturated Porous Media

Classical models of contaminant transport in porous media often considered contaminants occurring in the two major phases: dissolved, or bound to immobile matrix. It has been shown in the past two decades that colloidal particles can also play a significant role in the transport of contaminants in the natural subsurface (McCarthy and Zachara, 1989), and therefore in order to predict the transport of contaminants in porous media realistically a third phase (the mobile colloidal phase) should also be considered. Colloids are defined here as particles for which Brownian forces matter: they generally include sizes ranging from 1 nm to 10 m in characteristic diameter. There are various types of colloid in the groundwater, including colloids produced as a result of mineral precipitation involving iron, aluminium, calcium and silica precipitates, as well as colloids produced as a result of rock or sediment fragmentation, organic colloids, and biocolloids such as bacterial cells and cell components, viruses and protozoa. It has been shown that colloids are ubiquitous in groundwater and in the vadose zone (McCarthy and Degueldre, 1993), and because of their large surface area colloids can act as agents for enhancing the migration of highly sorbing pollutants in porous media. In such media colloids can be mobilised as a result of chemical perturbations that decrease the net attractive force between the solid mineral phases and the colloidal particles, including a decrease in ionic strength, or an increase in ions that can adsorb to the mineral surfaces and change their surface charge (Ryan and Elimelech, 1996). Also, it has been shown that hydrodynamic perturbation – such as rapid infiltration, episodic wetting and drying, and large increases in shear stress caused by changes in pore water velocity – can also cause detachment of colloidal particles from the solid minerals (Saiers and Lenhart, 2003a; Zhuang et al., 2007).
Supramolecular assemblies of organotin(IV)–diphosphoryl adducts: insights from X-rays and DFT

Mono-, di- and tri-phenyltin(IV) adducts containing a neutral diphosphoryl ligand, Ph2P(O)OC6H4OP(O)Ph2, were synthesized and characterized. These 2 : 1 adducts of two trans-organotin(IV) moieties and the bridging ligand all crystallize around a centre of inversion. The influence of tin-substituents on the building up of multidimensional architectures, as well as, strength of the Sn–O interactions are discussed in terms of geometrical parameters, Hirshfeld surface analysis and theoretical calculations. The CH⋯Cl interactions make a substantial contribution to directing 1D self-assembly of the tin adducts. Replacement of Cl atoms with Ph groups on tin(IV) in these complexes has increased the probability of CH⋯π and H⋯H interactions and weakens the Sn–O bonds. QTAIM and NBO analyses reveal that the Sn–O interactions are principally electrostatic in nature (donor–acceptor like) with only a small amount of covalence increasing from the tri- to the mono-phenyltin adduct.
Editorial: Spring 2007

Accessing Alcohol and Drug Abuse Services for People who are Deaf or Hard of Hearing Debra S. Guthmann, M.A., Ed.D is director of the Division of Pupil Personnel Services at the California School for the Deaf in Fremont, CA, and the former director and current project director for a long-term training grant at the Minnesota Chemical Dependency Program for Deaf and Hard of Hearing Individuals. Dr. Guthmann has developed materials and provided outreach and training activities nationally and internationally regarding various aspects of substance abuse with Deaf and hard of hearing individuals.
Role of Ag+ in the Band Structures and Photocatalytic Properties of AgMO3 (M: Ta and Nb) with the Perovskite Structure

Photophysical and photocatalytic properties of perovskite-type materials AgMO3 (M: Ta and Nb) consisting of Ag+ and d0 ions were investigated. The band gaps of AgTaO3 and AgNbO3 were 3.4 and 2.8 eV, respectively, being 0.6 eV smaller than the band gaps of NaTaO3 (4.0 eV) and NaNbO3, even if the crystal structures of AgMO3 were similar to those of NaMO3. It was found from the electronic band structure study, using the plane-wave-based density functional method, that a hybrid orbital of Ag 4d and O 2p formed a valence band at a more negative level than O 2p orbitals. AgTaO3 showed photocatalytic activity for pure water splitting into H2 and O2 under UV-light irradiation. AgNbO3 has arisen as a new visible-light-driven photocatalyst possessing the ability to evolve H2 or O2 from water in the presence of sacrificial reagents.
Effect of Alignment on Transport Properties of Carbon Nanotube/Metallic Junctions

Ballistic and spin coherent transport in single walled carbon nanotubes (SWCNT) are predicted to enable high sensitivity single-nanotube devices for strain and magnetic field sensing. Based upon these phenomena, electron beam lithography procedures have been developed to study the transport properties of purified HiPCO single walled carbon nanotubes for development into sensory materials for nondestructive evaluation. Purified nanotubes are dispersed in solvent suspension and then deposited on the device substrate before metallic contacts are defined and deposited through electron beam lithography. This procedure produces randomly dispersed ropes, typically 2 – 20 nm in diameter, of single walled carbon nanotubes. Transport and scanning probe microscopy studies have shown a good correlation between the junction resistance and tube density, alignment, and contact quality. In order to improve nanotubes at specific locations on the substrate surface. Lithographic techniques are used to define local areas where high frequency electric fields are to be concentrated. Application of the aligned with the electric field lines. A second electron beam lithography layer is then used to deposit metallic contacts across the aligned tubes. Experimental measurements are presented showing the increased tube alignment and improvement in the transport properties of the junctions.
Spreading resistance:A quantitative tool for process control and development

During the last five years much work has been done in developing the spreading resistance technique. This work has led to a much clearer understanding of the strengths and weaknesses of the technique. It has been shown that it is capable of producing carrier concentration profiles which are accurate enough to be used in process control and development. A review is presented which highlights the three steps necessary to obtain such data. These are the optimization of the acquisition of raw data, the conversion of the raw data to carrier profiles, and finally the interpretation and use of the final profiles. A great emphasis is placed on the need to acquire the most accurate and reproducible data and on the methods which are used to achieve this objective. For the accurate profiling of ultrashallow layers such procedures are shown to be of paramount importance.
X-ray phase measurements as a probe of small structural changes in doped nonlinear optical crystals

X-ray multiple diffraction experiments with synchrotron radiation were carried out on pure and doped nonlinear optical crystals: NH4H2PO4 and KH2PO4 doped with Ni and Mn, respectively. Variations in the intensity profiles were observed from pure to doped samples, and these variations correlated with shifts in the structure factor phases, also known as triplet phases. This result demonstrates the potential of X-ray phase measurements to study doping in this type of single crystal. Different methodologies for probing structural changes were developed. Dynamical diffraction simulations and curve fitting procedures were also necessary for accurate phase determination. Structural changes causing the observed phase shifts are discussed.
Low-temperature one-step synthesis of covalently chelated ZnO/dopamine hybrid nanoparticles and their optical properties

Dopamine covalently chelated ZnO nanoparticles were synthesized by a nonaqueous one-step chemical process at a temperature as low as 60 °C. The formation of ZnO/dopamine hybrid structure was proved by x-ray powder diffraction (XRD), transmission electron microscopy (TEM), and Fourier transform infrared (FTIR) techniques. Detailed absorption, luminescence, and time-resolved decay studies were performed for these ZnO/dopamine hybrid nanoparticles. We observed an enhanced green emission, which could be assigned to a new band-gap emission based on the fast of nanosecond lifetime of the green emission. Our results demonstrated that the change of optical properties of ZnO nanoparticles after covalently chelated by dopamine ligands is closely associated with the formation of new band structure.
Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

We hereby introduce a new hybrid thermodynamic-structural approach to the coarse-graining of polymers. The new model is developed within the framework of the MARTINI force-field (Marrink et al., J. Phys. Chem. B, 2007, 111, 7812), which uses mainly thermodynamic properties as targets in the parameterization. We refine the MARTINI procedure by including one additional target property related to the structure of the polymer, namely the radius of gyration. The force-field optimization is mainly based on experimental data. We test our procedure on polystyrene, a standard benchmark for coarse-grained (CG) polymer force-fields. Our model preserves the backbone-ring structure of the molecule, with each monomer represented by four CG beads. Structural properties in the melt are well reproduced, and their scaling with chain length agrees with the available experimental data. The time conversion factor between the CG and the atomistic simulations is nearly constant over a wide temperature range, and the CG force-field shows reasonable transferability between 350 and 600 K. The model is computationally efficient and polymer melts can be simulated over length scales of tens of nanometres and time scales of tens of microseconds. Finally, we tested our model in dilute conditions. The collapse of the polymer chains in a bad solvent and the swelling in a good solvent could be reproduced.
Low-Pressure Metal–Organic Chemical Vapor Deposition of Transparent and p-Type Conducting CuCrO2 Thin Films with High Conductivity†

Communication: The growth of CuCrO2 films on glass substrate by LP-MOCVD is reported. Unlike nearly all transparent conducting oxides which exhibit only n-type conductivity, CuCrO2 crystalline thin films deposited from Cu(acac)(2) and Cr(acac)(3) precursors exhibit positive Hall co-efficient with the highest carrier Hall mobility reported to date for any p-type transparent conducting oxide based on Cu-delafossite structure. The deposition, performed at 823 K, grows at a rate of 13 nm min(-1). XRD analysis indicates diffraction peaks corresponding to the (101), (012), (104), and (110) planes. The direct optical bandgap is calculated to be 3.08 eV.