Miracle-dz/UniFAR-FTUs huggingface dataset:
Synthesis and properties of ZnO nanorods as ethanol gas sensors

Uniform ZnO nanorods were synthesized via the sol–gel process under mild conditions in which different ZnO nanostructures have been prepared by changing the pH of growth solution. It was seen that the optimum nanorods were grown at pH 11.33. The prepared ZnO nanostructures and morphologies were characterized by x-ray diffraction and scanning electron microscopy measurements. The ZnO one-dimensional nanostructures were found to have a wurtzite hexagonal crystalline structure and grow along the [001] direction. The optimum nanorods were about 1 μm in length and less than 100 nm in diameter. The ZnO nanostructures have been tested for different concentrations and different operating temperatures for ethanol vapor in air and the surface resistance of the sensors has been evaluated as a function of different parameters. The gas sensor fabricated from ZnO nanorods grown in solution with a special pH exhibited good performance. The sensor response to 5000 ppm ethanol was up to about 2.5 at the operating temperature of 300 °C. The differences in gas-sensing performance between the sensors were analyzed based on the defects created in the nanorods during their fast growth. The correlations between material structures and the properties of the gas sensors are discussed.
Curl equations as substratum for the derivation of the electronic nonadiabatic coupling terms

The idea to derive the nonadiabatic coupling terms by solving the Curl equations (Avery, J.; Baer, M.; Billing, G. D. Mol Phys 2002, 100, 1011) is extended to a three-state system where the first and second states form one conical intersection, i.e., τ12 and the second and the third states form another conical intersection, i.e., τ23. Whereas the two-state Curl equations form a set of linear differential equations, the extension to a three-state system not only increases the number of equations but also leads to nonlinear terms. In the present study, we developed a perturbative scheme, which guarantees convergence if the overlap between the two interacting conical intersections is not too strong. Among other things, we also revealed that the nonadiabatic coupling term between the first and third states, i.e., τ13 (such interactions do not originate from conical intersection) is formed due to the interaction between τ12 and τ23. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
EVALUATION OF REFLECTANCE METHODS FOR SOIL ORGANIC MATTER SENSING

ABSTRACT Multivariate calibration methods, including stepwise multiple linear regression, principal components regression, and partial least squares regression, were applied to soil color and spectral reflectance data to predict the organic matter content of Illinois soils. Data were obtained with a visible/near infrared (NIR) spectro-photometer and a commercial colorimeter on a calibration set consisting of 30 Dlinois mineral soils at 0.033 MPa and 1.5 MPa moisture tension levels. Good correlation with soil organic matter (r2 = 0.91, standard error of prediction = 0.34% organic matter) was obtained when using as few as 12 NIR reflectance data points in the range from 1720 to 2380 nm. Color coordinate and visible reflectance data provided considerably poorer predictions of soil organic matter content.
Induction Time of Crystallization in Vegetable Oils, Comparative Measurements by Differential Scanning Calorimetry and Diffusive Light Scattering

In this work we compared the induction time of crystailization (τ i measured by DSC (τ iDSC ) and scanning diffusive light-scattering (SDLS, T iSDLS ) in a vegetable oil blend. Several crystallization temperatures and cooling rares (1, 10, and 30 °C/min) were investigated. Additionally, cheograms obtained during the crystallization of the oil blends were obtained to differentiate the stages of nucleation and crystal growth. The results obtained showed that independent of cooling rate and crystallization temperature, SDLS provided an earlier detection of triacylglycerides (TAGS) nucleation than DSC. Furthermore, τ iSDLS was more consistent (that is, lower standard deviation) than τ iDSC , particularly at high crystallization temperatures and cooling rates. The rheograms showed that τ iDSC involves a measurement of crystal growth, while τ iSDLS is associated with the early formation of a solid phase in the oil blend (that is, TAGS nucleation). When the Fisher-Turnbull equation was therefore used to calculate the free energy of nucleation (ΔG c ), τ iSDLS provided a better estimate of ΔG c than that obtained by τ iDSC . Cette etude compare le temps d'induction de la cristallisation (τ i mesuree par DSC (τ iDSC )), et la diffusion de lumiere (SDLS, T iSDLS ) dans un melange d'huiles vegetales. Plusieurs temperatures de cristallisation et vitesses de refroidissement sont evaluees. Les resultats montrent que la methode SDLS fournit une detection plus precoce de la nucleation des triacylglycerides que la methode DSC.
Oxygen reduction reaction of PrBaCo2−xFexO5+δ compounds as H+-SOFC cathodes: correlation with physical properties

PrBaCo2−xFexO5+δ solid solution is investigated in order to understand the Oxygen Reduction Reaction (ORR) and water formation occurring at the H+-SOFC cathode. Careful attention is paid to the study of the physical properties as a function of composition by Thermogravimetry Analysis (TGA), Mossbauer spectroscopy, electrical conductivity and Seebeck coefficient measurements, with the aim to establish the correlation existing with the ORR activity for these Mixed Ionic Electronic Conductors (MIEC). The oxygen diffusion coefficients are determined by Electrical Conductivity Relaxation (ECR) and Isotopic Exchange Depth Profile (IEDP) coupled with Secondary Ion Mass Spectroscopy (SIMS) methods. An electrochemical study is then carried out and shows that the amount of oxygen vacancies is the most influential parameter. Indeed, it allows some hydration of PrBaCo2O5+δ oxide and the formation of protonic defects that can induce protonic diffusivity in these MIEC oxides.
Quantum Chemical Calculations of the First- and Second-Order Hyperpolarizabilities of Molecules in Solutions

A study of the effect of solute/solvent interactions on static and dynamic molecular hyperpolarizabilities (β and γ) of series of prototypical π-conjugated donor−acceptor chromophores is presented. The solvent effect was included via a recently proposed discrete quantum-mechanical Langevin dipoles/Monte Carlo method. The nonlinear optical properties (NLO) were computed using the INDO-like Hamiltonian based finite-field (FF) and sum-over-states (SOS) methods implemented in the GRINDOL code. The calculated β(γ) values are compared with experimental data determined in solution phase EFISH(THG) measurements and other published theoretical works. Generally, a reasonable agreement between calculated and experimental data was obtained. Moreover, our results indicate that the QM/LD/MC model gives a correct description of the solvent effect on the nonlinear optical response of molecules. It suggests that this level of theory can be used as an effective tool for investigation of NLO properties in condensed phases.
Inter‐Cα atomic potentials derived from the statistics of average interresidue distances in proteins: Application to bovine pancreatic trypsin inhibitor

New effective potentials acting between pairs of residues in proteins are proposed based on statistics of average distances and standard deviations between Cα atoms of residues in protein tertiary structures. Gaussian functions are adopted as analytical forms of the potentials. A protein structure is modeled as a chain molecule with a fixed bond length connecting particles approximating the effects of amino acid residues. The potentials derived in this study are used for conformational sampling of trypsin inhibitor from bovine pancreas. Sampling is done with the Monte Carlo simulated annealing method. Sampled conformations can be classified into a few groups or structural classes, and one of these classes contains structures relatively close (with 7.8–8.7 Å root mean square [rms] deviation) to the X‐ray structure. The native structure exhibits relatively low energy. These results denote a rather smooth landscape of the present potential energy surfaces. One class of classified structures contains nativelike structures, which suggests that the native structure can be predicted by further refinement of structures in this class. We discuss other properties and the effectiveness of the present potentials for description of protein structures. © 1996 by John Wiley & Sons, Inc.
Intellectual capital disclosure and post-issue financial performance

This research analyzes the relationship of intellectual capital disclosure with post-issue financial performance of the company. The analysis results on 85 companies which did Initial Public Offering (IPO) in Indonesian Stock Exchange period 2010 2014 show that intellectual capital disclosure affect positively on post-issue financial performance of the company. The results of this research indicate the usefulness of intellectual capital disclosure as a signal of company’s performance quality in the future. The company which is more extensive in disclosing intellectual capital in the IPO prospectus is proved to have better future performance.
Adsorption of Lead(II) Ions onto Magnetite Nanoparticles

Magnetite nanoparticles were applied for the removal of lead(II) ions from aqueous solution as a function of pH, contact time, supporting electrolyte concentration and initial analytical Pb(II) ion concentration. The highly crystalline nature of the magnetite structure with pore diameters of ca. 10 nm was characterized by transmission electron microscopy (TEM) and X-ray diffractometry (XRD). The surface area was determined as 115.3 m2/g. The surface chemical properties of magnetite in aqueous solution at 25 °C were investigated. Batch experiments were carried out to determine the adsorption kinetics and adsorption mechanism of Pb(II) ions by the magnetite nanoparticles. The adsorption of Pb(II) ions was mainly governed by surface complexation, with the adsorption process being pH-dependent. In NaCl solutions, Pb(II) ion adsorption increased with increasing ionic strength; however, in NaClO4 solutions, Pb(II) ion adsorption exhibited little dependence on the ionic strength of the solution. Kinetic studies were performed to understand the mechanistic steps involved in the adsorption process. The adsorption kinetic data for Pb(II) ions were best fitted by the fractional power equation. The Langmuir and Freundlich adsorption isotherms were applicable to the equilibrium adsorption process and the corresponding constants were evaluated. The maximum adsorption capacity (qm) calculated from the Langmuir isotherm was found to be 0.1105 mmol/g for Pb(II) ions at a pH value of 5.0 and at 25 °C.
Transport properties of organic vapors in nanocomposites of isotactic polypropylene

Isotactic polypropylene nanocomposites were obtained by the melt blending of polypropylene-graft-maleic anhydride and organophilic layered silicate (OLS) consisting of synthetic fluorohectorite modified by cation exchange with protonated octadecylamine. The composition of the inorganic clay was varied between 2.5 and 10 wt %, and films of the composites were obtained via hot-press molding. X-ray analysis showed that nanocomposites in which silicate layers were either delaminated or ordered as in an intercalated structure were obtained. The elastic modulus of the samples was higher than that of the pure polymer over a wide temperature range and increased with increasing inorganic content. The transport properties, sorption and diffusion, were measured for two organic vapors, dichloromethane and n-pentane. For both vapors, the sorption was not very different from that of the pure polymer, whereas the zero-concentration diffusion parameter strongly decreased with increasing OLS content. Therefore, the permeability, that is, the product of sorption and diffusion, decreased for both vapors as a result of the decreased value of the diffusion parameter. The decrease was higher for the less interacting n-pentane. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 1798–1805, 2003
Development of combined fouling model in a membrane bioreactor

Membrane bioreactor (MBR) system has recently become very important in wastewater treatment. However, membrane capacity during the filtration process is reduced by fouling, which is the deposition or adsorption of particles on the membrane surface or inside of the pores. For an efficient operation of MBR system, prediction of MBR fouling progress and determination of proper membrane chemical cleaning interval is necessary. Until now, four blocking models, which are complete blocking, intermediate blocking, cake filtration, and standard blocking, have typically been used to describe and predict the MBR fouling. In this study, a new combined membrane fouling model, based on the four constant flowrate blocking models, is developed to explain the combined effects of the different fouling mechanisms. This model is assumed to be more accurate in determining the chemical cleaning interval by considering variation of dominant fouling mechanisms in the filtration process. The combined fouling model is applied to data sets from a pilot-scale MBR for monitoring the variations of dominant fouling stage. By checking temporal variations of root mean square error (RMSE) values from fitting trans-membrane pressure data to four constant flowrate blocking models, the dominant fouling mechanism by each fouling stage is determined. In particular, the fouling prediction result by the new combined model of three fouling mechanisms, which are complete blocking, cake filtration, and intermediate blocking, excluding the standard blocking model has better predictive accuracy than the combined model of four mechanisms, which remarkably reduced the RMSE from 10.48 to 1.73. On the basis of the improvement, the new combined model with three mechanisms has the potential to predict MBR fouling process and to determine the optimum interval for membrane chemical cleaning. Our results would contribute the economic operation of MBR plants by suggesting the appropriate membrane cleaning interval with the filtration capacity maintained at optimal level. Copyright © 2011 Curtin University of Technology and John Wiley & Sons, Ltd.
Electrochemical oxidation of niclosamide at a glassy carbon electrode and its determination by voltammetry

Cyclic voltammetry, square-wave voltammetry and controlled potential electrolysis have been used to study the electrochemical oxidation behaviour of niclosamide at a glassy carbon electrode. The number of electrons transferred, the wave characteristics, the diffusion coefficient and reversibility of the reactions have been investigated. Following optimisation of voltammetric parameters, pH, and reproducibility, a linear calibration curve over the range 1 x 10 -6 – 1 x 10 -4 mol dm -3 niclosamide was achieved. The detection limit was found to be 8 x 10 -7 mol dm -3 . For eight successive determinations of 1 x 10 -5 mol dm -3 niclosamide, a relative standard deviation of 3.6% was obtained. This voltammetric method was applied for the determination of niclosamide in tablets. KEY WORDS: Niclosamide, Electrochemical oxidation, Cyclic voltammetry, Square wave voltammetry, Glassy carbon electrode, Determination of niclosamide Bull. Chem. Soc. Ethiop. 2003 , 17(1), 95-106.
Thin layer chromatography (TLC)-densitometric method for chemical stability evaluation of Cassia fistula pod pulp extract: An alternative laxative drug

This study aimed to evaluate the chemical stability of Cassia fistula Linn. pod pulp extracts which were freshly prepared and were stored under accelerated and real time storage conditions for 6 months according to ASEAN guideline on drug stability study. A thin layer chromatography (TLC)-densitometric method was developed and validated for quantitative analysis of the content of rhein, a major anthraquinone constituent, in the extracts. The TLC was carried out on aluminium sheet of silica gel 60 F254 using ethyl acetate:methanol:water (100:17:10, v/v/v) as a mobile phase. The wavelength of the ultraviolet (UV) detector was set at 435 nm. The proposed TLC-densitometric method showed acceptable validation parameters. The content of rhein in the decoction extracts remained more than 95% (96.40 to 99.65%) of the initial amount (0.1446% w/w) for all storage conditions. There was no significant change of the extracts kept in glass vials and in aluminium foil bags. TLC-densitometric method is simple, rapid, sensitive, and economical for routine analysis of rhein content in C. fistula pod pulp extracts. The good chemical stability of the extracts indicates the suitability of C. fistula pod pulp extract as a raw material for the development of modern herbal laxative formulations. Key words: Cassia fistula, chemical stability, laxative, thin layer chromatography (TLC)-densitometric method.
The use of MULTAN to locate the positions of anomalous scatterers

Observed anomalous scattering differences have been used with the direct-methods program MULTAN87 to determine the positions of anomalous scatterers in a variety of metalloproteins and a small molecule. The lack of anomalous differences in the centric data did not prevent the determination of the atom positions and the anomalous scatterers were found in all cases. These results show that the method may be useful to determine the positions of anomalous scatterers in the case of multi-site genetically engineered proteins.
Biplane coronary angiography: accurate quantitative 3-D reconstruction without isocenter

Exact knowledge on the morphology of coronary vessel systems is of increasing importance for clinical applications. The quantification of morphologic vessel parameters is an essential aid in diagnosis, therapy planning and verification of surgical results. 3-D reconstruction from biplane angiograms is well suited for these purposes. Most of the present reconstruction systems assume a fixed isocenter, which does not reflect the real conditions. Even if the devices were adjusted by special phantoms, the systems may shift during angulation. Mechanical solutions of this problem would be complex and expensive. Handling the diffuse isocenter problem just by a generalized intersection point cannot deliver sufficient results for quantitative evaluations. In the authors' new approach presented here, they dropped the assumption of a stable isocenter and considered the real mechanical properties of biplane imaging systems. <<ETX>>
Quantifying the Phenomenology of Ghostly Episodes: Part II - A Rasch Model of Spontaneous Accounts

Using a sample of self-reported “spontaneous” accounts (ostensibly sincere and unprimed, N = 426), we calibrated a 32-item, Rasch-based “Survey of Strange Events (SSE)” to quantify the phenomenology of ghostly episodes while assessing response biases related to experients’ age and gender. This inventory included psychological experiences typical of haunts, and physical manifestations common to poltergeist-like disturbances. Results supported earlier suggestions that “spontaneous” accounts have a predictable (cumulative) behavioral pattern and show a unidimensional factor structure. Further, compared to spontaneous accounts, we identified strong response biases on the SSE across four control conditions (i.e., Lifestyle, Primed, Fantasy, and Illicit). Statistical modeling successfully predicted group memberships with good accuracy, corroborating that spontaneous experiences differ systematically in certain ways from “impostors. ” The SSE is a robust measure of overall intensity of ghostly episodes (Rasch reliability = 0.87) and serves as a standard operationalization of specific anomalies in surveys, fieldwork studies, and investigations that code free-response data or spontaneous case material for quantitative analysis.
The Influence of pH on Extraction of PAHs in Environmental Water by Solid Phase Microextraction

The solid phase microextraction (SPME) uses a fine fused silica fiber coated with a thin layer to extract directly analytes from samples. The silanol group at silica surface, Si-OH, can be acidic, and may exsit as an Si-O- group at certain pH level, and silica backbone may have cation exchange secondary interactions, attracting cationic or basic analytes of interest. It is necessary that pH optimum for water sample should be adjusted. A 7 μm nonpolar polydimethylsiloxane coating was used to extract polycyclic aromatic hydrocarbons (PAHs) in environmental water such as river water, rainwater, ground water, tap water and accumulated water on farm. The influence of pH on extraction of PAHs in water was investigated, and the optimum pH 6 was affirmed. A GC/MS was used to detect PAHs with the selective ion-monitoring mode. The optimum thermally desorption time of PAHs from the fiber coating was 5 minutes. The precision and the recoveries were ranged from 4 to 13 % RSD and 71 to 114%, respectively, depending on PAHs species. The trace levels of PAHs in environmental water were detected between 0.4~15.4 ng/ml.
Increase in external quantum efficiency of encapsulated silicon solar cells from a luminescent down‐shifting layer

This paper reports the external quantum efficiency (EQE) of encapsulated screen‐printed crystalline silicon solar cells, where the encapsulation includes a layer of luminescent down‐shifting (LDS) molecules. At wavelengths less than 400 nm, the inclusion of the LDS molecules increases the EQE from near zero to, at most, 40%. The increase in EQE corresponds to a rise in short‐circuit current density of 0·37 ± 0·13 mA/cm2 under the AM1‐5g spectrum. Copyright © 2008 John Wiley & Sons, Ltd.
ESTUDIO COMPARATIVO DEL EFECTO METABÓLICO DE AREPAS ENRIQUECIDAS CON PECTINA EXTRAÍDA DE GUAYABA (Psidium guajava L.) O PECTINA CÍTRICA COMERCIAL

La guayaba (Psidium guajava L .) , contiene hasta un 8.5% de fibra dietetica total de la cual el 1.9% es fibra soluble, lo que hace a esta fruta tropical una buena fuente de pectina, considerada como una fibra soluble cuyo consumo disminuye la absorcion intestinal de los lipidos y protege contra las enfermedades cardiovasculares. En este trabajo se evaluo el efecto metabolico del consumo de arepas de maiz enriquecidas con un 10% de pectina durante 20 dias, en un grupo de 75 estudiantes universitarios. Se evaluaron dos fuentes de pectina, una extraida de guayaba (Psidium guajava L .) , y una citrica de uso comercial. En el dia 0 y al final, en el dia 20 del estudio, se tomaron muestras de sangre para evaluar el perfil lipidico y la glucosa. La comparacion de los niveles de glucosa y lipidos antes y despues del tratamiento mostro que el consumo de dichas arepas genero cambios favorables para la salud de los individuos, ya que se encontro una disminucion estadisticamente significativa en los niveles sericos de colesterol total (-10.4 mg/dL con pectina de guayaba y -14.1 mg/dL con pectina citrica), colesterol LDL (-7.3 mg/dL con pectina de guayaba y -10.7 mg/dL con pectina citrica), trigliceridos (-5.2 mg/dL con pectina de guayaba y -11.7 mg/dL con pectina citrica), y glucosa (-5.1 mg/dL con pectina de guayaba y -7.0 mg/dL con pectina citrica). Aunque hay una tendencia en los resultados que muestra un aumento promedio en el colesterol HDL luego del consumo de los productos con los dos tipos de pectina, no hay evidencia estadistica para inferir que dicho cambio sea significativo. De la misma forma, los resultados no indican diferencias entre el efecto generado por los dos tipos de pectina, a excepcion de la mayor disminucion en los niveles de trigliceridos lograda con la adicion de pectina citrica.