Miracle-dz/UniFAR-FTUs huggingface dataset:
Lead-tellurium oxysalts from Otto Mountain near Baker, California: III. Thorneite, Pb6(Te2 6+O10)(CO3)Cl2(H2O), the first mineral with edge-sharing octahedral tellurate dimers

Abstract Thorneite, Pb6(Te26+O10)(CO3)Cl2(H2O), is a new tellurate from Otto Mountain near Baker, California, named in honor of Brent Thorne. The new mineral occurs on fracture surfaces and in small vugs in brecciated quartz veins. Thorneite is directly associated with acanthite, cerussite, gold, hessite, iodargyrite, khinite, wulfenite, and three other new tellurates: housleyite, markcooperite, and ottoite. Various other secondary minerals occur in the veins, including three other new secondary tellurium minerals: paratimroseite, telluroperite, and timroseite. Thorneite is monoclinic, space group C2/c, a = 21.305(1), b = 11.059(1), c = 7.564(1) Å, β = 101.112(4)°, V = 1748.8(4) Å3, and Z = 4. Crystals are prismatic to bladed with elongation and striations parallel to c and typically occur in parallel and random aggregates. It is yellow and transparent, with pale yellow streak and adamantine luster. Mohs hardness is estimated at 2. The mineral is brittle, with an irregular to splintery fracture and good {100} cleavage. The calculated density is 6.828 g/cm3. Thorneite is biaxial (+), with large 2V, but indices of refraction are too high to be measured. The optic orientation is Y = b, Z ^ a = 29° in obtuse β. No pleochroism was observed. Electron microprobe analysis provided PbO 73.90, ZnO 0.03, TeO3 20.35, Cl 2.29, H2O 1.28 (structure), CO2 2.29 (structure), O≡Cl -0.52, total 99.62 wt%; the empirical formula (based on O+Cl = 16) is (Pb5.94Zn0.01)(Te6+2.08O10)(C1.00O3)[Cl1.16O0. 34(OH)0.50](H2O). The strongest powder X-ray diffraction lines are [dobs in Å (hkl) I]: 10.43 (200) 35, 3.733 (5̅11, 2̅02, 002) 27, 3.595 (4̅21) 33, 3.351 (112) 66, 3.224 (511, 131) 100, 3.093 (2̅22, 3̅31) 30, 2.900 (6̅21) 44, 2.133 (821, 622, 223, 731, 242) 38. The crystal structure (R1 = 0.028) contains edge-sharing octahedral tellurate dimers, [Te26+O10]8- that bond to Pb atoms, which in turn are linked via bonds to Cl atoms, CO3 triangles, and H2O molecules.
Effect of constraints on the equilibrium swelling of rubber vulcanizates

The swelling of natural rubber vulcanizates under equal two-dimensional compression has been investigated. The degree of crosslinking of the vulcanizate and the nature of the swelling liquid have both been varied. The reduction in equilibrium swelling produced by the stresses is found to agree well with theoretical predictions, except for high degrees of swelling. This divergence from theory has been explained on the basis of surface instability, which takes the form of wrinkles of the rubber surface.
Effect of mixing soil saprophytic fungi with organic residues on the response of Solanum lycopersicum to arbuscular mycorrhizal fungi

The effect of the dual inoculation with arbuscular mycorrhizal (AM) and saprophytic fungi and a combination of wheat straw and sewage sludge residues were studied by determining their effect on dry weight of tomato and on chemical and biochemical properties of soil. Incubation of organic residue (sewage sludge combined with wheat straw) with saprophytic fungi and plant inoculation with mycorrhizal fungi was essential to study plant growth promotion. Soil application of organic residues increased the dry weight of tomato inoculated with Rhizophagus irregularis. The greatest shoot dry mass was obtained when the organic residues were incubated with Trichoderma harzianum and applied to AM plants. However, the greatest percentage of root length colonized with AM in the presence of the organic residues was obtained with inoculation with Coriolopsis rigida. The relative chlorophyll was greatest in mycorrhizal plants regardless of the presence of either saprophytic fungus. The presence of the saprophytic fungi increased soil pH as the incubation time increased. Soil nitrogen and phosphorus contents and acid phosphatase were stimulated by the addition of organic residues, and contents of N and P. Total N and P content in soil increased when the organic residue was incubated with saprobe fungi, but this effect decreased as the incubation period of the residue with saprobe fungi increased. The same trend was observed for soil β‐glucosidase and fluorescein diacetate activities. The application of organic residues in the presence of AM and saprophytic fungi seems to be an interesting option as a biofertilizer to improve plant growth and biochemical parameters of soils.
Impact of bioremediation treatments on the biodegradation of buried oil and predominant bacterial populations

A field trial was conducted to assess the application of mineral fertilizers as a bioremediation treatment for oil buried in fine sediments. Biodegradation of the crude oil was studied by monitoring changes in residual hydrocarbons. Changes in predominant bacterial populations were determined using Denaturing Gradient Gel Electrophoresis (DGGE) analysis of bacterial 16S rRNA gene fragments amplified from nucleic acids extracted from the sediments. The chemical analysis showed that the application of mineral fertilizer to the oil-contaminated sediments significantly (p = 0.0001) increased the rate of biodegradation of hydrocarbons. The predominant bacterial populations in untreated plots and plots treated with fertilizer alone were stable throughout the experiment. Changes in the bacterial populations occurred in response to oil and oil and fertilizer addition, though different populations were stimulated by each treatment. This study has shown the potential of bioremediation to treat oil buried in fine sediment and also indicated that bacterial populations change rapidly and reproducibly in response to inputs of crude oil and bioremediation agents.
Lattice Site Exclusion Effect on the Double Layer Interaction

A lattice model for an electrolyte solution is proposed, which assumes that the hydrated ion occupies τi (i = 1, 2) sites on a water lattice. A lattice site is available to an ion “i” only if it is “free” (it is occupied by a water molecule, which does not hydrate an ion) and has also at least (τi − 1) first-neighbors free. The model accounts for the correlations between the probabilities of occupancy of adjacent sites and is used to calculate the “excluded volume” (lattice site exclusion) effect on the double layer interactions. It is shown that at high surface potentials the thickness of the double layer generated near a charged surface is increased, when compared to that predicted by the Poisson−Boltzmann treatment. However, at low surface potentials, the diffuse double layer can be slightly compressed, if the hydrated co-ions are larger than the hydrated counterions. The finite sizes of the ions can lead to either an increase or even a small decrease of the double layer repulsion. The effect can be st.
Dense zig-zag microstructures in YSZ thin films by pulsed laser deposition

The very brittle oxygen ion conductor yttria stabilized zirconia (YSZ) is a typical solid electrolyte for miniaturized thin film fuel cells. In order to decrease the fuel cell operating temperature, the thickness of yttria stabilized zirconia thin films is reduced. Often, these thin membranes suffer from mechanical failure and gas permeability. To improve these mechanical issues, a glancing angle deposition approach is used to grow yttria stabilized zirconia thin films with tilted columnar structures. Changes of the material flux direction during the deposition result in a dense, zigzag-like structure with columnar crystallites. This structure reduces the elastic modulus of these membranes as compared to columnar yttria stabilized zirconia thin films as monitored by nano-indentation which makes them more adaptable to applied stress.
Nano magnetic vortex wall guide

A concept of nano magnetic vortex wall guide is introduced. Two architectures are proposed. The first one is properly designed superlattices while the other one is bilayer nanostrips. The concept is verified by micromagnetic simulations. Both guides can prevent the vortex core in a magnetic vortex wall from colliding with sample surface so that the information stored in the vortex core can be preserved during its transportation from one location to another one through the guides.
The Effect of Shape on Intermethod Correlation of Techniques for Characterizing the Size Distribution of Powder. Part 2: Correlating the Size Distribution as Measured by Diffractometer Methods, TSI-Amherst Aerosol Spectrometer, and Coulter Counter

In an aerosol spectrometer the size of a powder grain is measured from the time-of-flight of the fineparticle between two laser beams. Due to the flow conditions, irregularly shaped fineparticles align themselves along the direction of flow of the air stream carrying them across the gap between the laser beams. The size distribution measured therefore varies with the shape of the fineparticles. This fact is demonstrated by comparing size distributions generated by image analysis, electrozone stream counter, diffractometer, and time-of-flight aerosol spectrometer.
Preparation of Flower-Shaped Barium Sulfate Nanoparticles in the Presence of DTAB

The effect of various concentration of dodecyltrimethylammonium bromide (DTAB) on the precipitation of barium sulfate (BaSO4) was investigated. Flower-shaped BaSO4 nanoparticles were synthesized in the presence of DTAB. Scanning electron microscope (SEM) and x-ray diffraction (XRD) were used to characterize the morphologies and structures of BaSO4 crystals. On the basis of the characterizations, a possible formation mechanism was proposed.
Fractionation of asphaltenes by gel permeation chromatography

Asphaltenes from three asphalts of very diverse service properties were fractionated by gel permeation chromatography (GPC) on crosslinked polystyrene gels. Broad molecular weight distributions were found spanning from 700 to more than 40,000. Each sample consisted of two portions of similar quantities, one peaking around 1000 molecular weight, the other around 14,000. The distribution of structural features measured by infrared spectroscopy is discussed briefly.
Research Reports: A Social Validation Assessment of Cooperative versus Individual Task Engagement of Persons with Multiple Disabilities

One major objective of programs for persons with severe or profound intellectual and multiple disabilities is to teach these persons occupational and vocational tasks and to enable them to carry out these tasks independently (Davis, Brady, Williams, & Burta, 1992; Lancioni et al., 1991; Steed & Lutzker, 1997). The performance of such tasks has traditionally been conceived as a form of individual engagement (Siperstein & Leffert, 1997). However, recent research has shown that it is possible to enable persons with multiple disabilities, including visual impairment, to work together with peers and to share familiar tasks (that is, to engage cooperatively in task--hereafter "cooperative task engagement") (Lancioni, O'Reilly, Cognini, & Serenelli, 2001; Lancioni, O'Reilly, & Oliva, 2002).
Generalized Quantum Defect Methods in Quantum Chemistry

The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and the electron ↔ nuclear dynamics for a molecule. The reaction matrix can be used to examine both bound states and free electron scattering properties of molecular systems, which are characterized by a Rydberg/scattering electron incident on an ionic-core. An ab initio computation of the reaction matrix for fixed molecular geometries is a substantive but important theoretical effort. In this thesis, a generalized quantum defect method is presented for determining the reaction matrix in a form which minimizes its energy dependence. This reaction matrix method is applied to the Rydberg electronic structure of Calcium monofluoride. The spectroscopic quantum defects for the Σ ,Π, ∆, and Φ states of CaF are computed using an effective one-electron calculation. Good agreement with the experimental values is obtained. The Σ-symmetry eigenquantum defects obtained from the CaF reaction matrix are found to have an energy dependence characteristic of a resonance. The analysis shows that the main features of the energy-dependent structure in the eigenphases are a consequence of a broad shape resonance in the Σ Rydberg series. This short-lived resonance is spread over the entire Σ Rydberg series and extends well into the ionization continuum. The effect of the shape resonance is manifested as a global ”scarring” of the Rydberg spectrum, which is distinct from the more familiar local level-perturbations. This effect has been unnoticed in previous analyses. The quantum chemical foundation of the quantum defect method is established by a many-electron generalization of the reaction matrix calculation. Test results that validate the many-electron theory are presented for the quantum defects of the 1sσgnpσu Σu Rydberg series of the hydrogen molecule. It is possible that the reaction matrix calculations on CaF and H2 can pave the way for a novel type of quantum chemistry that aims to calculate the electronic structure over the entire bound-state region, as opposed to the current methods that focus on state by state calculations. 3 Thesis Supervisor: Robert W. Field Title: Haslam and Dewey Professor of Chemistry
Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF)2 and its isotopomers from quantum Monte Carlo calculations

We report analytical representations of the six‐dimensional potential energy hypersurface for (HF)2, the parameters of which are closely adjusted to low energy experimental properties such as hydrogen bond dissociation energy (D0=1062 cm−1 ) and vibrational–rotational spectra in the far and mid infrared. We present a detailed analysis of properties of the hypersurface in terms of its stationary points, harmonic normal mode amplitudes, and frequencies for the Cs minimum and C2h saddle point and effective Morse parameters and anharmonic overtone vibrational structure for the hydrogen bond and the HF stretching vibrations. The comparison between experimental data and the potential energy surface is carried out by means of accurate solutions of the rotational–vibrational Schrodinger equation with quantum Monte Carlo techniques, which include anharmonic interactions between all modes for the highly flexible dimer. Two extensions of the quantum Monte Carlo technique are presented, which are based on the clamped.
GaAs and GaAlAs Reactive Ion Etching in BCl3-Cl2 Mixture

The reactive ion etching of GaAs and GaAlAs in BCl3–Cl2 mixture has been investigated. Under anisotropic etching conditions, clean etch profiles have been obtained with etch rates as high as 0.6 µm/min for GaAs and 0.4 µm/min for Ga0.55Al0.45As. No lag time has been observed between ignition of the gas plasma and subsequent etching. The variation in etch rates from run to run is less than±10%. The etch rates for the organic resist (AZ-1350) are so slow that deeply etched features (4–5 µm) with vertical side-walls have been obtained using a layer of the resist thin enough to maintain its high resolution.
Chemical Kinetics and Combustion Modeling

ion of H atoms from fuel or other species by R02 produces alkyl hydroperoxides ROOH that then decompose to produce RO and OH radicals. However, for hydrocarbon fuels more complicated than n-butane, a more rapid process for R02 is isomerization via internal abstraction of H atoms ( 1 94). The general features of this R02 isomerization theory provide the kinetic basis for global reaction schemes for engine knock in internal combustion engines ( 1 96-1 98). The major steps consist schematically of R02 +=t QOOH (internal H atom abstraction) QOOH � QO + OH (0-0 homolysis). At sufficiently low temperatures, molecular oxygen can add further to the QOOH radicals, leading eventually to an overall reaction QOOH + 02 = products + OH + OH. Both alternatives are important since they produce OH radicals through reaction sequences with relatively low energy barriers. ROz isomerization rates are determined primarily by the size of the ringlike intermediate transition state, by the bond energy of the H atom being abstracted internally, and by the equilibrium constant of the R02 addition reaction. For fuels of larger hydrocarbons many isomerizations are possible, and 0-0 homolysis of the QOOH product of the iso­ merization reaction yields a different stable oxygenated species for each isomerization reaction. Thus for n-alkanes, a 1 ,4-H -atom abstraction, followed by 0-0 bond fission, leads to a 3-membered oxygenated ring, an oxiran. Similarly, 1 ,5-processes lead to oxetans, 1 ,6-abstractions produce tetrahydrofurans, and l ,7-abstractions produce tetrahydropyrans. Cur­ rent models generally use activation energies tabulated by Baldwin et al ( 199), but with A factors slightly lower than the 1 0 1 2. 1 S 1 recommended by Baldwin et aI, closer to the value of 1 0 1 1 . 5 S 1 recommended by Benson ( 1 89) for unimolecular reactions involving a cyclic transition state. The isomerization reactions are reversible, and activation energies for the reverse isomerizations are easily computed from the activation energy of the forward (endothermic) reaction and the AH of the reactions ( 1 94). ROz isomerization through internal abstraction of an H atom from a site adjacent to the C-O bond, followed by breakage of the C-O bond, will lead to a conjugate olefin and H02_ Direct abstraction paths leading to the same products have been discussed by Gutman and co-workers (200, 20 1 ), favoring a path proceeding through R02 isomerization. The current work of Wagner et al (20 I) provides some insight into the diffi382 MILLER, KEE & WESTBROOK culties of this reaction, but this is one of the simplest of the R02 iso­ merizations, and there are many more such reactions for which complex analyses are needed to understand fully the detailed reaction rates and mechanisms. Reactions of the product epoxide and other oxygenated species must be included in kinetic models, but very few quantitative studies of H atom abstraction or other reactions for these species have been reported. Current models must estimate both the rates and products for reactions of the epoxides, primarily attributed to H atom abstraction by OH or H02•
Effects of drying and storage on year‐round production of butanol and biodiesel from algal carbohydrates and lipids using algae from water remediation

Algae harvested from a pilot water quality improvement technology at the Rockaway Wastewater Treatment Facility in New York were examined as a source of carbohydrates and lipids for the production of biofuels. Dried stocks of algae harvested during a 6‐month period were used to feed the bioreactors, and the process to extract sugar from the natural wastewater grown algae was optimized. The length of storage time, storage conditions, sugar extraction process, and fuel production were studied. The results show that if the algae is stored dry (<25% moisture) the algae stock can be used for up to a year with good conversion of carbohydrates to sugars using a 10% w/v of dried algae. These optimized conditions extracted the maximum amount of sugar, which yielded an average of 0.11 (g butanol/g sugar) from the bioreactors year‐round from a wide range of diatoms and other microalgae used to treat wastewater. Similarly, lipids could be obtained from the stored algal with value of >0.015 g/g algae even after a year in storage. These results demonstrate the potential for year round production of fuel from algae harvested as part of a water reclamation process. © 2013 American Institute of Chemical Engineers Environ Prog, 32: 1013–1022, 2013
Phytochemical screening and anthelmintic activity of wood and leaves of Hibiscus tiliaceus Linn.

Various helminthes have been common cause of concern and leads many problems to human beings and other animals. From ancient time different plants are known to possess significant anthelmintic activity against these invasive types of worms and can be effectively used in treatment of worm infections. The prime objective of the study was to investigate different types of phytoconstituents present and anthelmintic activity of Hibiscus tiliaceus wood and leaves. Extraction was carried out by continuous hot percolation method in soxhlet apparatus using petroleum ether, ethyl acetate, methanol as solvents for wood powder and petroleum ether, chloroform, ethyl acetate, ethanol as solvents for leaves powder respectively. The extractive values were reported. All the extracts were subjected to phytochemical screening using standards methods for detection of type of phytoconstituents present in them. In-vitro anthelmintic activity was carried out at three different concentrations using Pheretima posthuma as test organism, the parameters like the time of paralysis and the time of death were determined. All the extracts showed significant anthelmintic activity in the dose dependent manner compared to standard drug albendazole. Amongst the extracts petroleum ether extract of wood and ethyl acetate extract of leaves showed good activity. This might due to the presence of secondary metabolites like tannins, saponins and alkaloids in the plant parts which may be responsible for the activity.
Tropospheric ozone and its precursors from the urban to the global scale from air quality to short-lived climate forcer

Ozone holds a certain fascination in atmospheric science. It is ubiquitous in the atmosphere, central to tropospheric oxidation chemistry, yet harmful to human and ecosystem health as well as being an important greenhouse gas. It is not emitted into the atmosphere but is a by-product of the very oxidation chemistry it largely initiates. Much effort is focussed on the reduction of surface levels of ozone owing to its health impacts but recent efforts to achieve reductions in exposure at a country scale have proved difficult to achieve due to increases in background ozone at the zonal hemispheric scale. There is also a growing realisation that the role of ozone as a short-lived climate pollutant could be important in integrated air quality climate-change mitigation. This review examines current understanding of the processes regulating tropospheric ozone at global to local scales from both measurements and models. It takes the view that knowledge across the scales is important for dealing with air quality and climate change in a synergistic manner.
In search of stable soil organic carbon fractions: a comparison of methods applied to soils labelled with 14C for 40 days or 40 years

A reliable method for the isolation of a stable fraction of soil organic carbon (SOC) would be very helpful for improving our understanding of the mechanisms responsible for stabilization of SOC and the dynamics of SOC turnover. We tested acid hydrolysis, physical fractionation (particle density/size), photo‐oxidation, treatment with chemical oxidants (NaOCl and NaS2O8) and thermal treatment on two soils incubated with 14C‐labelled barley straw for either 40 days or 40 years. Different intensities of the treatments were included. Acid hydrolysis, photo‐oxidation and treatment with a chemical oxidant consistently removed more 40‐year‐old C than 40‐day‐old C, which suggests that the isolated fractions contained a large proportion of material with a relatively rapid turnover. The clay + silt associated SOC fraction contained a small proportion of 40‐day‐old C and a large proportion of 40‐year‐old C. This is consistent with a SOC fraction with medium turnover. The thermal treatment removed more 40‐year‐old C than 40‐day‐old C. At 400°C there was still a small proportion of the 40‐year‐old C remaining, whereas almost all the 40‐day‐old C was removed. This is consistent with a stable SOC fraction. However, because only 2–3% of the C remained after this treatment, the isolated SOC fraction may be of little quantitative importance. Furthermore, the thermally resistant fraction is likely to be heavily altered by the treatment, and therefore unsuitable for further studies of the chemical nature of stable SOC.