Miracle-dz/UniFAR-FTUs huggingface dataset:
Fine structure of the close-lying A 2Π and B 2Σ+ states of BaH and BaD

Molecular parameters for the close-lying and strongly interacting A 2Π and B 2Σ states of BaH and BaD have been re-evaluated by means of a numerical matrix diagonalization procedure. The results obtained according to this exact method deviate considerably from the effective ones of previous investigations, particularly with respect to the A 2Π-B 2Σ+ interaction matrix elements which describe the large Λ-doubling and spin-splitting. The new values of the Λ-doubling and spin-splitting parameters are in excellent agreement with pure precession values for L = 2, and thus the present results form an interesting extension of the pure precession model which so far has been found applicable in a number of cases for which L equals one. The pure precession result L = 2 indicates that the outermost electron of the A 2Π and B 2Σ+ states must be a d-electron, and this requires a re-assignment of the configuration quantum numbers of these states. Strong local perturbations are observed in the rotational levels of the A.
Synthesis and Characterization of Different Crystalline Calcium Silicate Hydrate: Application for the Removal of Aflatoxin B1 from Aqueous Solution

Different crystalline calcium silicate hydrates (CSH) were synthesized under specific hydrothermal conditions and several methods were used to analyze samples. Amorphous calcium silicate hydrates (ACSH) mainly consists of disordered calcium silicate hydrate gel (C-S-H gel) and crystalline calcium silicate hydrates (CCSH) consists of crystallized tobermorite. The adsorption of carcinogenic aflatoxin B1 (AFB1) onto ACSH and CCSH was investigated. The adsorption kinetics was studied using pseudo-first-order and pseudo-second-order kinetic models and intraparticle diffusion model. The pseudo-second-order model provided the best correlation and the intraparticle diffusion controlled the adsorption process of AFB1 onto CCSH. Adsorption isotherm parameters were obtained from Langmuir and Freundlich and the adsorption data fitted to Freundlich much better. Based on the results of N2 adsorption/desorption, adsorption kinetics, and adsorption isotherms, the adsorption mechanism of AFB1 onto CCSH was developed. All results indicate that CCSH has a great potential to be a safe, easy-made, and cost-effective material for the control of AFB1 contamination.
Low voltage, high resolution studies of electron beam resist exposure and proximity effect

Resist exposure characteristics have been studied over a voltage range from 1 to 10 kV in order to demonstrate the feasibility of using low voltage electron beam lithography (EBL) to pattern submicron features without the proximity effect problems seen at higher voltages. The exposures were done by modifying a 25 kV thermal field emission EBL machine to run in a retarding field configuration where the sample is biased at a large negative potential, thus reducing the final beam landing energy. After analyzing the linewidths of various proximity test patterns with features as small as 0.15 μm, we conclude that at these dimensions the proximity effect on silicon substrates, compared to 10 kV, is greatly reduced at 5 kV and almost negligible at 3 kV. In order to maintain resolution at these low voltages, it is normally necessary to reduce the beam current due to increased aberrations and reduced source brightness. However, calculations and experiments show that these problems are much less severe in the retar.
Proton Conductivity: Materials and Applications

In this review the phenomenon of proton conductivity in materials and the elements of proton conduction mechanismsproton transfer, structural reorganization and diffusional motion of extended moietiesare discussed with special emphasis on proton chemistry. This is characterized by a strong proton localization within the valence electron density of electronegative species (e.g., oxygen, nitrogen) and self-localization effects due to solvent interactions which allows for significant proton diffusivities only when assisted by the dynamics of the proton environment in Grotthuss and vehicle type mechanisms. In systems with high proton density, proton/proton interactions lead to proton ordering below first-order phase transition rather than to coherent proton transfers along extended hydrogen-bond chains as is frequently suggested in textbooks of physical chemistry. There is no indication for significant proton tunneling in fast proton conduction phenomena for which almost barrierless proton transfer is suggest.
Synthesis and Characterization of Water-Soluble POSS Hybrid Inorganic/Organic PDMAEMA Nanocomposite Hydrogels

A novel POSS hybrid nanocomposite hydrogel was designed and synthesized by introducing water-soluble Oa-POSS into the PDMAEMA hydrogels physically cross-linked by clay. The prepared OaP-NC gels exhibited obvious temperature and pH double responsiveness while the properties and structure of gels depended on the content of added Oa-POSS. The swelling ratio of OaP-NC gels decreased slightly and the deswelling rate raised gradually with the increase of Oa-POSS. Moreover, the tensile strength and resilience of OaP-NC gels was improved significantly. Interestingly, the swelling behavior of gels changed differentially in the drying/reswelling circulation process due to the rearrangement of particles in gels.
Conformal Al2O3 dielectric layer deposited by atomic layer deposition for graphene-based nanoelectronics

We present a facile route which combines the functionalization of a highly oriented pyrolytic graphite surface with an atomic layer deposition (ALD) process to allow for conformal Al2O3 layers. While the trimethylaluminum (TMA)∕H2O process caused selective deposition only along step edges, the TMA∕O3 process began to provide nucleation sites on the basal planes of the surface. O3 pretreatment, immediately followed by the ALD process with TMA∕O3 chemistry, formed Al2O3 layers without any preferential deposition at the step edges. This is attributed to functionalization of graphene by ozone treatment, imparting a hydrophilic character which is desirable for ALD deposition.
Effect of necking on Czochralski-grown LiF crystals and its influence on crystalline perfection and the correlated physical properties

A bulk single crystal of lithium fluoride (LiF) was grown using an in-house-developed Czochralski crystal puller. The effect of necking on crystalline perfection, which in turn was found to influence the optical and dielectric properties, was studied. The crystalline perfection of the grown crystal was assessed along the length of the boule using high-resolution X-ray diffraction (HRXRD), and it was found that the grain boundaries that were present in the seed crystal were stopped gradually from propagating into the bulk crystal by necking. The UV–vis transparency of the crystal region having best crystalline perfection was found to be higher. Photoluminescence (PL) spectra revealed that a crystal region that was found to contain vacancy (point) defects by HRXRD yielded the maximum PL intensity because of color centers at the vacancies. The dielectric properties were also studied over a wide range of frequency.
Survey of deoxynivalenol and deoxynivalenol-3-glucoside in cereal-based products by liquid chromatography electrospray ionization tandem mass spectrometry

It is well known that cereal crops exposed to deoxynivalenol (DON) infection are capable of detoxifying this mycotoxin through the plant metabolism. In this context, one major pathway is the conjugation of DON to a glucose moiety giving rise to 3-β-D-glucopyranosyl-4-deoxynivalenol (D3G). Though no longer toxic for plants, this metabolite may potentially be hydrolysed in the digestive tract of humans and animals, releasing thus the toxic precursor (DON). The co-occurrence of DON and D3G in cereal-based products has already been reported but data about their absolute and relative concentrations are still insufficient. In order to contribute to a better understanding of the significance of D3G, the quantitative determination of DON and D3G has been carried out in 22 cereal samples and 4 malt-based products collected from 9 countries by liquid chromatography-tandem mass spectrometry (LCMS/ MS). DON was detected in all cereal samples (min: 3 µg/kg; max: 2,864 µg/kg; median: 176 µg/kg) but only in 1 malt-based.
Anaerobic digestion of whole-crop winter wheat silage for renewable energy production

With biogas production expanding across Europe in response to renewable energy incentives, a wider variety of crops need to be considered as feedstock. Maize, the most commonly used crop at present, is not ideal in cooler, wetter regions, where higher energy yields per hectare might be achieved with other cereals. Winter wheat is a possible candidate because, under these conditions, it has a good biomass yield, can be ensiled, and can be used as a whole crop material. The results showed that, when harvested at the medium milk stage, the specific methane yield was 0.32 m3 CH4 kg–1 volatile solids added, equal to 73% of the measured calorific value. Using crop yield values for the north of England, a net energy yield of 146–155 GJ ha–1 year–1 could be achieved after taking into account both direct and indirect energy consumption in cultivation, processing through anaerobic digestion, and spreading digestate back to the land. The process showed some limitations, however: the relatively low density of the substrate made it difficult to mix the digester, and there was a buildup of soluble chemical oxygen demand, which represented a loss in methane potential and may also have led to biofoaming. The high nitrogen content of the wheat initially caused problems, but these could be overcome by acclimatization. A combination of these factors is likely to limit the loading that can be applied to the digester when using winter wheat as a substrate
Effects of sodium hydroxide treatment on the properties of low‐density polyethylene composites filled with chicken feather fiber

The effects of alkali treatment with sodium hydroxide on the tensile properties, morphology, thermal degradation, and mass swell of low‐density polyethylene (LDPE)/(chicken feather fibers (CFF)) composites were studied. The LDPE/CFF composites were prepared by using a Z‐Blade mixer at 180oC and a rotor speed of 50 rpm. The LDPE/CFF‐Treated composites exhibited higher tensile strength, Young's modulus, and final decomposition temperature but had lower mass swell percentage and elongation at break than the LDPE/CFF composites. An SEM morphology study showed that the CFF treatment could significantly improve adhesion at the interface and lead to ingress of the fiber into the LDPE phase. Thermogravimetric analysis indicated that the LDPE/CFF‐Treated composites had higher thermal stability than the LDPE/CFF composites. J. VINYL ADDIT. TECHNOL. , 20:36–41, 2014. © 2014 Society of Plastics Engineers
Reconstructing the recent carbon cycle from atmospheric CO2, δ13C and O2/N2 observations*

This paper presents an attempt to recover the space–time structure of fluxes of CO 2 to the atmosphere over the period 1980–1995 from atmospheric concentration and isotopic composition measurements. The technique used is Bayesian synthesis inversion in which sources are aggregated into large regions and their strengths adjusted to match observed concentrations. The sources are constrained by prior estimates based on a priori knowledge. The input data are atmospheric CO 2 concentration measurements from the NOAA/CMDL network, 13 CO 2 composition and O2/N2 ratios measured at Cape Grim, Tasmania by CSIRO Atmospheric Research. The primary findings are a relatively large long-term mean ocean uptake of CO 2 , and seasonal fluxes over land with similar integrated magnitude, but smaller peak amplitude, compared with those derived by Fung and co-workers. Predicted interannual variability is smaller than reported in previous studies. The largest contributor is the oceanic tropics where fluxes vary on the time scale of the southern oscillation. There is evidence of longer time-scale variation in land uptake. Increases in ocean uptake and northern land uptake in the early 1990s are consistent with a response to the Mt. Pinatubo eruption. DOI: 10.1034/j.1600-0889.1999. t01-1-00008.x
Nitrate leaching from organic arable crop rotations: effects of location, manure and catch crop

Abstract. Nitrate leaching from crop rotations supporting organic grain production was investigated from 1997 to 2000 in a field experiment at three locations in Denmark on different soil types. Three experimental factors were included in the experiment in a factorial design: (1) proportion of N2‐fixing crops in the rotation (crop rotation), (2) catch crop (with and without), and (3) manure (with and without). Three, four‐course rotations were compared, two at each location. The nitrate leaching was measured using ceramic suction cells. Leaching losses from the crop rotation with grass–clover green manure and without catch crops were 104, 54 and 35 kg N ha−1 yr−1 on the coarse sand, the loamy sand, and the sandy loam, respectively. There was no effect of manure application or time of ploughing‐in the grass–clover green manure crop on the accumulated nitrate leaching from the entire rotation. Catch crops reduced nitrate leaching significantly, by 30–38%, on the sandy soils. At all locations catch crops reduced the annual averaged nitrate concentration to meet drinking water quality standards in the crop rotation with green manure. On the coarse sand there was a time lag between the onset of drainage and the start of N‐uptake by the catch crop.
Structure and orientation of a bilayer-bound model tripeptide: a proton NMR study

The conformation and orientation of a model peptide, A-F-A-O-tert-butyl, was studied in sonicated unilamellar phosphatidylcholine (PC) vesicles by proton NMR. Intramolecular nuclear Overhauser enhancements (NOEs) were measured for the tripeptide in free solution and with PC vesicles. The peptide has no stable tertiary structure in free solution but adopts a structure in the presence of PC vesicles. Restrained molecular dynamics using NOE constraints were used to deduce a preferred structure for the bound tripeptide
Dehydrogenation of Sec-Butanol to Methyl Ethyl Ketone over Cu-ZnO Catalysts Prepared by Different Methods: Coprecipitation and Physical Mixing

Cu-ZnO catalysts prepared by coprecipitation and physical mixing methods were characterized to investigate the roles of ZnO by X-ray diffraction (XRD), N2O chemisorption decomposition and evaluated for the vapor-phase dehydrogenation of sec-butanol (SBA) to methyl ethyl ketone (MEK). ZnO not only could disperse Cu species, but also prevent Cu0 from sintering. Cu-ZnO catalyst by coprecipitation method exhibited excellent reactivity.
Soil characteristics in teak plantations and natural forests in Ashanti Region, Ghana

Abstract The goal of this study to was compare soils of natural forests converted to teak (Tectona grandis Linn. F) plantations (21.3±5.1 years) in the Offinso and Juaso Forest Districts in the Ashanti region, Ghana. Sites selected for this study were in the moist semi‐deciduous forest zone and had nearly identical physiographic characteristics. In each of three natural forest stands and three teak plantations, 16 soil pits were examined and soil samples from the 0–20 (major rooting zone) and 20–40 cm depths were analyzed for selected chemical and physical properties. In the 0–20 cm depths bulk density significantly increased (1.17 to 1.30 g cm‐3), but soil organic matter (OM) content (13 to 11%), total nitrogen (0.3 to 0.2 %), available phosphorus (4.2 to 1.2 mg kg‐1), and exchangeable potassium (0.4 to 0.3 cmol(+)kg‐1), calcium (17.0 to 12.4 cmol(+)kg‐1), and magnesium (3.8 to 3.2 cmol(+)kg‐1) significantly decreased in soils where natural forests were replaced with teak plantations. Similar results also were found for the 20–40 cm soil depths. The higher nutrient contents in soils under the natural forest may have been due to more litter contributions from understorey vegetation observed there. In the teak plantations nutrient leaching losses may have accelerated due to increased mineralization and the inability of teak to use the increase in available nutrient.
Semi-flexible polymer chains in quasi-one-dimensional confinement: a Monte Carlo study on the square lattice

Single semi-flexible polymer chains are modeled as self-avoiding walks (SAWs) on the square lattice with every 90° kink requiring an energy eb. While for eb = 0 this is the ordinary SAW, varying the parameter qb = exp(−eb/kBT) allows the variation of the effective persistence length p over about two decades. Using the pruned-enriched Rosenbluth method (PERM), chain lengths up to about N = 105 steps can be studied. In previous work it has already been shown that for contour lengths L = Nb (the bond length b is the lattice spacing) of order p a smooth crossover from rods to two-dimensional self-avoiding walks occurs, with radii R ∝ p1/4L3/4, the Gaussian regime predicted by the Kratky–Porod model for worm-like chains being completely absent. In the present study, confinement of such chains in strips of width D is considered, varying D from 4 to 320 lattice spacings. It is shown that for narrow strips (D < p) the effective persistence length of the chains (in the direction parallel to the confining boundaries) scales like p2/D, and R‖ ∝ L (with a pre-factor of order unity). For very wide strips, D ≫ p, the two-dimensional SAW behavior prevails for chain lengths up to Lcross ∝ p(D/p)4/3, while for L ≫ Lcross the chain is a string of blobs of diameter D, i.e. R‖ ∝ L(p/D)1/3. In the regime D < p, the chain is a sequence of straight sequences with length of the order p2/D parallel to the boundary, separated by sequences with length < D perpendicular to the boundary; thus Odijk's deflection length plays no role for discrete bond angles.
On the Claims for Discovery of Elements 110, 111, 112, 114, 116, and 118 (IUPAC Technical Report)

The IUPAC/IUPAP Joint Working Party on the priority of claims to the discovery of new elements has reviewed the relevant literature pertaining to several claims. In accordance with the criteria for the discovery of elements, previously established by the 1992 IUPAC/IUPAP Transfermium Working Group, and reinforced by the 1999 IUPAC/IUPAP Joint Working Party, it was determined that the claim by the Hofmann et al. research collaboration for the discovery of element 111 at Gesellschaft für Schwerionenforschung (GSI) has fulfilled those criteria. For elements 112, 114, and 116, the collaborations of Hofmann et al. and of Oganessian et al. produced high-quality data with plausible interpretations. However, confirmation by further results is needed to assign priority of discovery for these elements. The working party was not persuaded that other collaborations have satisfied the discovery criteria.
Coagulation of anionic fines and colloids originating in LWC broke

LWC-paper produced on pilot equipment was slushed into a "broke" suspension. The fines were separated and fractionated into "solid fines" (SF) and "colloidal fines" (CF), whereupon inorganic electrolytes or commercial cationic polymers were added with a view to effecting coagulation of the fractions by influencing the colloidal stability, andlor neutralising the anionic charges. Aluminium sulphate and polyaluminium chloride were superior coagulants for the CF-fraction, with CCC-values (Critical Coagulation Concentrations) below 10 mgll Al, and static coagulation times of less than 10 minutes at the CCC. The CFfraction responded badly to coagulation efforts with cationic polymers, the CCC-values being in most cases impractically high and the coagulation rates low. On the other hand, coagulation of the SF-fraction was easily effected with cationic polymers. There was no correlation between the cationic charge density of the polymer used and the CCC-level required for coagulation, implying that charge neutralisation (if any) was non-stoichiometric and that polymer complexes were probably formed. The unfractionated LWC broke was treated with aluminium sulphate at dosages corresponding to the CCC-levels determined for the fines, whereupon the treated broke was subjected to fractionation. The most favourable alum dosage corresponded approximately to the CCC of the solid fines. It was noted that the aluminium became practically exhausted from the aqueous phase. The amount of solid fines was reduced by about 20 per cent, and the turbidity of the CF-fraction was reduced by about 50 per cent. The results implied that the coagulated fines had successfully flocculated onto the coarse fibre fraction.
The Mechanism of the Extraction of Several Uranyl Salts by Tri-n-Butyl Phosphate

The extraction of several uranyl salts (nitrate, chloride, perchlorate, sulfate, acetate, and phosphate) by TBP was studied. The formation of the complexes UO/sub 2/(NO/sub 3/)/sub 2/(TBP)/sub 2/, and UO/sub 2/(ClO/sub 4/)/sub 2/(TBP)/sub 4/ was confirmed by partition study and infrared study. The influence of acid concentration on uranium extraction was discussed, especially for the system UO/sub 2/(ClO/sub 4/)/sub 2/-HClO/sub 4/TBP. The order of the extractabilities of the uranyl salts was compared with that of the acids. (auth)
Diffusion and Sorption of Organic Liquids Through Polymer Membranes. IX. Bromobutyl Rubber, Chlorosulfonated Polyethylene, and Epichlorohydrin Versus Substituted Monocyclic Aromatic Liquids

Abstract Sorption and diffusion of four monocyclic aromatic liquids—namely, chlorobenzene, o-dichlorobenzene, bromobenzene, and nitrobenzene into bromobutyl rubber, chlorosulfonated polyethylene, and epichlorohydrin—have been investigated in the temperature interval of 25–60°C by using a gravimetric technique. The transport results have been analyzed by using the Fickian model of diffusion. The dependence of transport coefficients on the size and shape of the penetrant molecules has been discussed. Transport coefficients have not shown any systematic variation with the penetrant size, but the results are greatly influenced by the polymer-solvent interactions. The Arrhenius activation parameters have been estimated from a temperature dependence of sorption, diffusion, and permeation coefficients. The first-order kinetic rate constants have been obtained from the time-dependent sorption data. Enthalpy and entropy of sorption for the polymer-solvent systems have been studied. The molar mass between network c.
Influences of Excess PbO on Optical Properties and Microstructures of La Modified 0.75Pb (Mg1/3Nb2/3)O3-0.25PbTiO3 Electro-Optic Transparent Ceramics

La-modified 0.75Pb (Mg1/3Nb2/3)O3-0.25PbTiO3(PLMNT) electro-optic (EO) transparent ceramics were synthesized through a columbite precursor method. Excess PbO (10, 15 and 20 mol %) was added to study the effect on the transparency, electro-optic effect, and microstructures of PLMNT transparent ceramics. The phase structure of different samples can be identified as single perovskite structure with no second phase detected. The average grain size increased as the concentration of excess PbO increased from 10 mol% to 20 mol%. On the contrary, the transparency decreased with the increase of the concentration of excess PbO. When the concentration of excess PbO was 10 mol%, the transmittance was about 62% at 632.8nm. The EO coefficient was calculated through measuring the birefringence as a function of electric field. The EO coefficient increased with the increase of the concentration of excess PbO and the maximum EO coefficient reached 40.6×10-16(m/V)2 when the excess PbO was 20 mol%.