Miracle-dz/UniFAR-FTUs huggingface dataset:
Estimating nanoparticle dispersion using the Area Dis- order of Delaunay triangulation

Characterising dispersion quality of nanocomposites presents a challenging statistical problem for which no direct method has been fully adopted. A high precision, statistically well grounded measure is required suitable for dealing with a single non-stationary particle pattern obtained from the material. Our approach uses the Delaunay Network of particles to measure the Area Disorder, ADDel, which can be further used to categorised a material sample into well or poorly dispersed. ADDel analysis is applied to several micrographs of nanoparticle-modified materials and found to reliably classify the type of dispersion. Select spatial point processes are employed to estimate expected imprecision in observed measurements.
A Comprehensive Capacity Fade Model and Analysis for Li-Ion Batteries

A physics-based side-reaction coupled electrochemical model for capacity fade of a graphite/LiMn2O4 cell is developed by including the key degradation mechanisms in both anode and cathode. The side reactions considered in this study include 1) solid electrolyte interphase (SEI) growth and manganese deposition on the anode and 2) manganese dissolution, electrolyte oxidation and salt decomposition on the cathode. Our study reveals three stages of capacity fade upon long term cycling: acceleration, stabilization, and saturation. In the acceleration stage, capacity fade is due mainly to the cyclable lithium loss induced by the anode SEI growth. In the stabilization stage, the anode SEI growth slows down as it gets thicker, the cathode Mn dissolution-induced capacity loss outpaces cyclable lithium loss, and the cathode becomes more intercalated at the end of discharge. In the saturation stage, cathode capacity degrades further and becomes the limiting factor, the cyclable lithium is shifted to the anode and the cathode reaches end-of-discharge saturation due to the severe cathode capacity fade. This study shows that the cyclable lithium loss and the cathode capacity loss are the two major contributors to the cell capacity fade, and the interaction between them determines the cell capacity. © 2013 The Electrochemical Society. [DOI: 10.1149/2.040310jes] All rights reserved.
Essential Oil Composition and Insecticidal Activity of Salvia umbratica Flowering Aerial Parts from China Against Sitophilus zeamais

Abstract Water-distilled essential oil from Salvia umbratica Hance (Labiatae) flowering aerial parts was analyzed by gas chromatography-mass spectrometry (GC-MS). Forty-eight compounds, accounting for 96.77 % of the oil, were identified and the main components of the essential oil of S. umbratica flowering aerial parts were 1,8-cineol (16.74 %), β-caryophyllene (8.42 %), α-thujone (7.80 %), caryophyllene oxide (6.85 %), camphor (6.65 %), and alloaromadendrene (5.60 %) followed by germacrene D (4.29 %) and linalool (4.15 %). The essential oil of S. umbratica possessed contact toxicity against Sitophilus zeamais adults with an LD50 value of 18.12 µg/adult. The oil also showed pronounced fumigant toxicity against S. zeamais with an LC50 value of 10.59 mg/L.
Nitrification in Drinking Water Systems

Nitrification is increasingly a concern in United States potable water distribution systems. This paper reviews research on nitrification as it relates to the ammonia levels and unique environments present in potable water distribution systems. Factors affecting nitrification occurrence, nitrification impacts on water quality and corrosion, and nitrification monitoring and control methods are emphasized. The potential role of nitrogen cycling via coupled microbial and electrochemical reactions is also described.
Problemi in nekaj rešitev računalniških obdelav slovenskih besedil

Opisan je problem avtomatske besedne analize slovenskih besedil. Posebej je izpostavljen problem razlicnosti koncnic pri sklanjatvah in spregatvah. Navedeni so vsi nizi razlicnih racunalniskih koncnic, ki so bili najdeni pri pregledu in klasifikaciji približno 156.000 slovenskih besed. Predstavljeni racunalniski slovar, katerega vsako geslo je sestavljeno iz racunalniske osnove besede in pripadajocega niza racunalniskih koncnic vsebuje približno 150.000 pregibnih in okrog 6.000 nepregibnih gesel. Opisani slovar omogoca dokajsnjo stopnjo avtomatizacije pri besedni analizi. Navedena sta tudi dva primera uporabe.
On the theory of the excluded‐volume effect of a polyelectrolyte in a 1‐1 electrolyte solution

An excluded-volume theory of polyelectrolytes is presented based on the concept of a Kuhn statiscal segment depending on the concentration of added salt. The polyion is viewed as a wormlike chain bearing charges which interact according to a Debye–Huckel potential. It is shown that it is consistent to split up the screened Coulomb potential into two parts: a short-range interaction giving rise to a so-called electrostatic persistence length which depends on the Debye–Huckel radius, and a long-range interaction denoting the excluded-volume effect. The mean-square radius of the polyelectrolyte is derived, and this deviates markedly from expressions based on a constant Kuhnsegment length. Furthermore, certain polyelectrolytes exhibit negligible excluded-volume effects and behave as wormlike chains with a persistence length equal to the sum of the bare persistence length and the electrostatic persistence length. In addition, an expression for the polyion–polyion contribution to the second virial coefficient is obtained.
Heavy-metal fractionation and distribution in soil profiles short-term-irrigated with sewage wastewater

Six soil profiles irrigated and non-irrigated with sewage wastewater were investigated for soil pH, electrical conductivity (EC), organic matter (OM), and CaCO3. The distributions and chemical fractions of Cu, Zn, Cd, and Pb, and their lability were also studied. The results indicated that pH, EC, OM, and CaCO3, as well as metal fractionation in soil profiles were affected by wastewater irrigation, especially in the surface layer. The surface layer (0–15 cm) irrigated with wastewater exhibited a 0.6 unit decrease in soil pH, a 40.6% decrease in CaCO3, and a 200% increase in EC as compared with that of the non-irrigated soil. The soil OM increased from 0.04% to 0.35% in the surface layer. The irrigation of soil with wastewater resulted in transformation of metals from the carbonate fraction (CARB) towards the exchangeable (EXCH), Fe–Mn oxide (ERO), and organic (OM) fraction for Zn, towards the EXCH, the OM, and residual fraction for Cu, and towards the exchangeable (EXCH) fraction for Cd. It was concluded that the use of sewage wastewater led to salt accumulation and an increase in the readily labile fraction of Zn, Cu, and Cd in the surface layer. Therefore, this reason may limit the use of wastewater under arid and semi-arid conditions.
Isotope effect and nature of bonding in the cluster ions H+3(Ar)n and D+3(Ar)n

Thermochemical data, ΔH○n−1,n and ΔS○n−1,n (n=1–7), of clustering reactions, H+3(Ar)n−1+Ar=H+3(Ar)n and D+3(Ar)n−1+Ar=D+3(Ar)n, were measured with a pulsed electron‐beam high‐pressure mass spectrometer. The shell formation with n=3 and 6 was observed for both H+3(Ar)n and D+3(Ar)n clusters. The binding energies of D+3(Ar)n are found to be about 0.2 kcal/mol greater than those of H+3(Ar)n with n=1–3. With n≥4, the binding energies for both clusters become about the same. The Ar ligands in the cluster D+3(Ar)n are found to have slightly more restricted freedoms of motion than those in H+3(Ar)n, probably due to the smaller size of the core ion D+3 than H+3. The binding energy of H+3‐‐‐Ne was also measured. The obtained binding energy (∼0.4 kcal/mol) is more than one order of magnitude smaller than that of H+3‐‐‐Ar (6.69 kcal/mol). This is mainly due to the much smaller polarizability of Ne than Ar. A careful remeasurement of thermochemical data for the clustering reaction H+3+H2=H+3(H2) was also made. The ob.
Effect of Fiber Content, Fiber Length and Alkali Treatment on Properties of Kenaf Fiber/UPR Composites Based on Recycled PET Wastes

Kenaf fibers were mixed with unsaturated polyester resin (UPR), which was prepared by recycling of polyethylene therephthalate (PET) waste bottles. Grinded PET waste bottles were subjected to recycle by glycolysis which was used to prepare unsaturated polyester resin. The resin was then mixed with kenaf fibers in two different lengths (2.5 and 5 mm) at different fiber loading (2.5 and 5 phr of kenaf in UPR resin). The effects of fiber content, fiber size and surface treatment on the mechanical properties, density and water absorption of the composite were studied. The SEM and FTIR analysis were used to analyse the influence of alkali treatment on fibers and interfacial interaction between fibers and matrix. The results show that the optimum values of the stiffness properties and impact strength is at 2.5 phr, whereas tensile strength decreases with increasing fiber content. The length of fiber played a significant role in some of the mechanical properties of the composites with 5 mm fiber length has higher mechanical properties than 2.5 mm length. The results also showed that alkali treatment causes a better adhesion between the fiber and UPR matrix and improves the mechanical properties of the composites. Furthermore, surface treatment reduced the water absorption of composites.
Formation of deuterated formaldehyde on low temperature surfaces: Isotope effect of quantum tunneling reactions

The elucidation of formation pathways and mechanisms of deuterated species that have been detected by astronomical observations is important in studying chemical evolution in space. Formaldehyde and methanol are well-known molecules not only as reaction products on grain surfaces, but also as highly deuterated molecules. We have conducted experimental studies to clarify the formation mechanisms of deuterated formaldehyde and methanol on low temperature solid surfaces. In this paper, we summarize our experimental findings of the exposure of solid H2CO and D2CO on amorphous solid water to D and H atoms at 10-20 K, respectively. The isotope exchange reactions were observed in both reaction systems of D+H2CO and H+D2CO. In contrast, the addition reactions were only observed in the H+D2CO system because D addition to H2CO is much slower than isotope exchange. This isotope dependence on the reaction pathways can be explained by the quantum tunneling effect.
Low energy ion scattering: surface preparation and analysis of Cu(In,Ga)Se2 for photovoltaic applications

Cu(In,Ga)Se2 (CIGS) single‐crystal epitaxial films have been analyzed by low energy ion scattering, which is sensitive to exactly the outermost surface atomic layer, to determine the surface chemistry as a function of preparation conditions. The samples were grown by a hybrid sputtering and evaporation method on cation (A) or anion (B) terminated (111) GaAs substrates and had smooth surfaces. The samples were exposed to excited atomic oxygen or hydrogen beams or were sputtered with 500 eV Ar+ ions. Atomic O* treatment resulted in an otherwise clean, oxidized surface including all film constituents. Atomic H* resulted in strong enhancement of the surface Ga population, probably due to a preexisting Ga native oxide in the outermost atomic layer. Sputtering produced a clean surface that was closest to the bulk composition of the film as measured by energy‐dispersive spectroscopy. Copyright © 2014 John Wiley & Sons, Ltd.
Structural properties of the guest species in diacyl peroxide/urea inclusion compounds: an X-ray diffraction investigation

In this paper we report single crystal X-ray diffraction studies of urea inclusion compounds containing diacyl peroxides (dioctanoyl peroxide (OP), diundecanoyl peroxide (UP), lauroyl peroxide (LP)) as the guest component. In these inclusion compounds, the host (urea) molecules crystallize in a hexagonal structure that contains linear, parallel, non-intersecting channels (tunnels). The guest (diacyl peroxide) molecules are closely packed inside these channels with a periodic repeat distance that is incommensurate with the period of the host structure along the channel axis. Furthermore, there is pronounced inhomogeneity within the guest structure: within each single crystal, there are regions in which the guest molecules are three-dimensionally ordered, and other regions in which they are only one-dimensionally ordered (along the channel axis). Although it has not proven possible to ‘determine’ the guest structures in the conventional sense, substantial information concerning their average periodicities and their orientational relationships with respect to the host has been deduced from single crystal X-ray diffraction photographs recorded at room temperature. For OP/urea, UP/urea and LP/urea, the guest structure in the three-dimensionally ordered regions is monoclinic, and six types of domain of this monoclinic structure can be identified within each single crystal. The relative packing of diacyl peroxide molecules is the same in each domain, and the different domains are related by 60° rotation about the channel axis. For each of these inclusion compounds, the offset between the ‘heights’ of the guest molecules in adjacent channels is the same (ca. 4.6 Å (4.6 x 10-10 m)) within experimental error, suggesting that the relative interchannel packing of the guest molecules is controlled by a property of the diacyl peroxide group. In addition to revealing these novel structural properties, the work discussed in this paper has more general relevance concerning the measurement and interpretation of single crystal X-ray diffraction patterns that are based on more than one three-dimensionally periodic reciprocal lattice. Seven separate reciprocal lattices are required to rationalize the complete X-ray diffraction pattern from each diacyl peroxide/urea crystal studied here.
Point defect diagrams for pure and doped titanium (IV) oxide TiO2−δ in temperature range of 1073–1573 K

The point defect diagrams in non-stoichiometric titanium (IV) oxide TiO2−δ, pure and doped with M3+ and M5+ metal ions, are presented in this work. A new method was used for the calculations of the diagrams. This method is based on derived relations between standard Gibbs energy of formation of oxygen vacancies and interstitial cations, intrinsic ionic and electronic defects and oxygen pressure at which the oxide has stoichiometric composition, and it uses experimental values of deviation from the stoichiometry. The calculations were performed using the results of studies obtained by many authors in the temperature range of 1073–1573 K.
Soil water properties in a recently established forest as affected by grazing in a semiarid valley

In arid and semiarid areas, soil water deficit is a major constraint to vegetation establishment (Zhang 1992). While climatic conditions can be a constraint to soil water supply, other factors can be extremely important in determining forest survival. One of the key factors leading to tree death is livestock grazing in the early growth stage of forest establishment (Li 1995). Braunack & Walker (1985) found that after 16 years without grazing, the surface soil properties of a semiarid woodland still showed evidence of prior damage by grazing sheep. Infiltration rates can still increase many years after grazing has ceased (Gifford & Hawkins 1978). Greenwood et al. (1998) reported that there were significant increases in unsaturated hydraulic conductivity in the ungrazed treatments compared with the grazed controls after 2.5 years without livestock. The purpose of this study was to quantify the changes in soil water properties in a recently established forest as affected by grazing in a semiarid climate.
Basler Medizinstudierende werden "medical information professionals": med.info.pro als Blended-Learning-Lerneinheit zur medizinischen Informationsrecherche

The concept of a new learning unit called med.info.pro was developed jointly by the medical faculty and the medical library of the University of Basel. Through interviews with doctors and scientists, we first identified gaps in our existing teaching. A doctor also worked hand in hand with an information specialist in holding the course. The close interaction between the library, faculty and subject experts should ensure the most practice and customer oriented content possible. Whereas our previous training for medical students was purely based on classroom teaching, during which great emphasis was put on interactivity and practical exercises, the new training offered uses a blended learning format, i.e. the combination of classroom and electronic components. On the one hand, this format represents a sustainable form of leaning. On the other hand, the electronic component has the advantage of meeting the requirements of users in terms of time and that it can be used again by an extended group of participants. med.info.pro consists of the electronic component webinar that presents the course content as well as a classroom event in order to assess performance. We called this session "Searchaton", which should emphasise the playful nature of the event. In a competition evaluated by a jury, the students apply what they have learned in the webinar under time pressure.
Anisotropic shrinkage and swelling of some organic and inorganic soils

Shrinkage and swelling affect hysteretic changes of soil volume as a function of water content. The processes complicate the precise description of changes to soil structure during cycles of wetting and drying, particularly the interpretation for pore structure from water retention characteristics. We investigated soil shrinkage and swelling curves and the hysteresis of void ratio as a function of moisture ratio of four soils (Eutric Histosol, Histic Gleysol, Calcic Gleysol and Dystric Gleysol), and illustrated the anisotropy of soil shrinkage and swelling in two dimensions. We used a model we had developed previously to fit and to define the endpoints of different shrinkage or swelling ranges. The two organic‐rich soils showed only structural and proportional shrinkages, whereas the two inorganic Gleysols covered all four shrinkage ranges. Of all the shrinkage ranges, proportional shrinkage contributed to 60.2–96.8% of total decrease in volume. A typical soil swelling curve was composed of two distinct parts, which were defined as virgin swelling and residual swelling with separation of the wet‐side maximum curvature. The virgin swelling accounted for 81.2–91.9% of the total increase in soil volume. We found pronounced hysteresis during shrinkage and swelling. A single cycle of wetting and drying lost 10–78% of the soil volume. Shrinkage of the organic‐rich soils was significantly greater than that of inorganic Gleysols. The geometry factor, depicting the relationship between the vertical and horizontal deformation, increased from 1.0 to 3.2–4.0 during drying but decreased from 4.6–21.7 to 3.5–5.6 during wetting. The dependence of water content on the geometry indicates anisotropic shrinkage and swelling of the soils. Our results improve the understanding of the alteration of soil structure during shrinkage and swelling and can be also applied to predict hydraulic properties more accurately.
Interdiffusion and self‐diffusion in polymer mixtures: A Monte Carlo study

A lattice model for dense polymer solutions and polymer mixtures in three dimensions is presented, aiming to develop a model suitable for efficient computer simulation on vector processors, with a qualitatively realistic local dynamics. It is shown that the bond fluctuation algorithm for a suitable set of allowed bond vectors has the property that due to the excluded volume constraint no crossing of bonds by local motions can occur, and entanglement restrictions thus are fully taken into account. For athermal binary (AB) symmetrical polymer mixtures, the dependence of both self‐diffusion coefficient and interdiffusion coefficient on polymer density is obtained, simulating a thin film geometry where a film of polymer A is coated with a film of polymer B. For one density, the dependence of the interdiffusion coefficient on an attractive energy between unlike monomers is also studied. For weak attraction an enhancement of interdiffusion proportional to this energy occurs. For strong attraction, however, a rather immobile tightly bound AB layer forms in the interface which hampers further unmixing.
A novel curcumin–artemisinin coamorphous solid: physical properties and pharmacokinetic profile

Here we report a curcumin–artemisinin coamorphous solid (1 : 1) prepared by rotavaporization and a dramatic increase in the pharmacokinetic profile of curcumin (AUC0–12 2.6 μg h mL−1, Cmax 1 μg mL−1) administered as CUR–ART to SD rats. PXRD and FESEM analysis explains the molecular basis for the solubility enhancement of coamorphous CUR–ART.
Empirical study of relation measures of stable distributed stock returns

Relationships between ﬁnancial instruments are very important in practical portfolio manage- ment. Under the assumption of stability, when the second moment does not exist, traditional relationship measures cannot be applied. In this paper we introduce new general correlation measures. Results of the empirical analysis of the selected equities from Baltic States market are given as an example.
Monitoring intracellular nitric oxide production using microchip electrophoresis and laser-induced fluorescence detection

Nitric oxide (NO) is a biologically important short-lived reactive species that has been shown to be involved in a large number of physiological processes. The production of NO is substantially increased in immune and other cell types through the upregulation of inducible nitric oxide synthase (iNOS) caused by exposure to stimulating agents such as lipopolysaccharide (LPS). NO production in cells is most frequently measured via fluorescence microscopy using diaminofluorescein-based probes. Capillary electrophoresis with laser-induced fluorescence detection has been used previously to separate and quantitate the fluorescence derivatives of NO from potential interferences in single neurons. In this paper, microchip electrophoresis (ME) coupled to laser-induced fluorescence (LIF) detection is evaluated as a method for measurement of the NO production by Jurkat cells under control and stimulating conditions. ME is ideal for such analyses due to its fast and efficient separations, low volume requirements, and ultimate compatibility with single cell chemical cytometry systems. In these studies, 4-amino-5-methylamino-2′,7′-difluorofluorescein diacetate (DAF-FM DA) was employed for the detection of NO, and 6-carboxyfluorescein diacetate (6-CFDA) was employed as an internal standard. Jurkat cells were stimulated using lipopolysaccharide (LPS) to produce NO, and bulk cell analysis was accomplished using ME-LIF. Stimulated cells exhibited an approximately 2.5-fold increase in intracellular NO production compared to the native cells. A NO standard prepared using diethylamine NONOate (DEA/NO) salt was used to construct a calibration curve for quantitation of NO in cell lysate. Using this calibration curve, the average intracellular NO concentrations for LPS-stimulated and native Jurkat cells were calculated to be 1.5 mM and 0.6 mM, respectively
When Is an Isotope Effect Non-Mass Dependent?

In the formation of ozone by an electric discharge in molecular oxygen, substitution of 18O and 17O for 16O produces equal kinetic isotope effects. This may be taken as a paradigm of non-mass dependent isotope effects. However, a number of other reactions have been thus labeled, even when deviations from the expected ratio of ~0.5 for (17O/16O)/(18O/16O) are a few parts per thousand. Several equilibrium constants are calculated for isotopic exchange reactions involving oxygen and sulfur isotope effects, and it is shown that exact calculations can differ from this approximate ratio by a few percent. The conclusion is that the label “non-mass dependent” should be applied with care.