Miracle-dz/UniFAR-FTUs huggingface dataset:
Long-term effects of stimulant exposure on cerebral blood flow response to methylphenidate in attention-deficit/hyperactivity disorder patients: does age-of-onset matter?

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Dinuclear intermediates in the oxidation of pendant olefinic groups of palladium(II)-co-ordinated Schiff-base ligands

The palladium(II) complexes [PdL1Cl][ClO4], [PdL2(ClO4)][ClO4], and [PdL3(ClO4)][ClO4] of the Schiff-base ligands L1, L2, and L3 derived from the condensation of 2,6-diacetylpyridine with 2 mol respectively, of 4-aminobut-1-ene, allylamine, and 1-aminopropane have been prepared. Infrared and 1H and 13C n.m. r. spectra show that in each complex the trimethine ‘N3’ donor group is co-ordinated to the palladium(II) ion together with one anionic ligand, but that the olefinic groups of the ligand side arms in L1 and L2 are not. However, treatment of the L1 and L2 complexes in solution with 2 equivalents of [Pd(MeCN)2Cl2] in the presence of water leads to complexes of the new ligands L4 and L5 in which the pendant olefinic groups of L1 and L2 have been oxidized to keto-groups. Evidence is presented for a Wacker-type mechanism wherein a key step is the formation of dinuclear intermediates in which the olefinic group of the reactant complexes are co-ordinated to a second palladium(II) ion {from [Pd(MeCN)2Cl2]} with concomitant activation to nucleophilic attack by water.
A layered silver sulfonate incorporating nine-coordinate AgI in a hexagonal grid

Silver benzenesulfonate is an example of a layered ‘inorgano–organic’ solid where the inorganic component is comprised of sulfonate-bridged silver(I) centers and the organic moiety is a phenyl group; the resulting network of silver ions forms a planar hexagonal array incorporating a previously unobserved six-fold metal-bridging mode for the sulfonate ion.
Stability of Prussian Blue in Soils of a Former Manufactured Gas Plant Site

Soil contamination with iron-cyanide complexes is a common problem at former manufactured gas plant (MGP) sites. Dissolution of the cyanide, from Prussian Blue (ferric ferrocyanide), creates an environmental hazard, whereas the risk of groundwater contamination depends on the stability of dissolved iron–cyanide complexes. Lack of a standard leaching method to determine the water-soluble (plant-available) cyanide fraction generates potential limitations for implementing remediation strategies like phytoremediation. Applicability of neutral solution extraction to determine the water-soluble cyanide fraction and the stability of Prussian Blue in surface and near-surface soils of an MGP site in Cottbus, undersaturated and unsaturated water conditions, was studied in column leaching and batch extraction experiments. MGP soils used in the long-term tests varied according to the pH (5.0–7.7) and the total cyanide content (40–1718 mg kg−1). Column leaching, after four months of percolation, still yielded effluent concentrations exceeding the German drinking water limit (> 50 μg L−1) and the solubility of Prussian Blue reported in the literature (< 1 mg L−1) from both alkaline and acidic soils. Long-term (1344 h) extraction of MGP soils with distilled water was sufficient to dissolve 97% of the total cyanide from the slightly alkaline soils and up to 78% from the acidic soils. Both experiments revealed that dissolution of ferric ferrocyanide under circum-neutral pH and oxic water conditions is a function of time, where the released amount is dependent on the soil pH and total cyanide content. Unexpectedly high and continuous solubility of Prussian Blue, both in acidic and slightly alkaline MGP soils, implies the need to introduce an additional cyanide fraction (“readily soluble fraction”) to improve and specify cyanide leaching methods. Long-term extraction of cyanide-contaminated soil in neutral solution seems to be a promising approach to evaluate the potential hazard of groundwater pollution at the MGP sites.
THE INFLUENCE OF SALES PROMOTION ON CONSUMERS’ STORE CHOICE

The determinants of consumer’s store choice are complex. Knowing more about store decision should help in addressing practical distribution and marketing problems and improving our understanding of the consume. The present research explores the influence of sales promotion on store choice. This paper presents a conceptual model of the process of assessing a retail format that includes the sales promotion. The objective is to examine: (1) if sales promotion are a store choice criteria, and (2) what type of sales promotion is more important to choose a store. To test the conceptual model is used a sample of hypermarket customers.
Topological Analysis of Linear Polymer Melts: A Statistical Approach

We introduce an algorithm for the reduction of a computer generated atomistic polymer sample to an entanglement network of primitive paths. These networks are structural representations of the topology underlying a polymer melt. By examining network ensembles of polyethylene and cis-1,4-polybutadiene melts, we provide topological measures and statistical properties of primitive paths. We present the radial distribution function of entanglements and the distribution of the number of monomers between entanglements. A renewal point process that generates entanglement events along the monomer sequence of a chain is found to describe the statistics of detected topological constraints. We discuss chain thickness effects on topological measures and provide a method for detecting persistent chain contacts in melt configurations. A suitable scaling of acquired data leads to a unifying microscopic topological description of the melts studied.
Macromolecular sorbent materials for urea capture

Three types of chitosan-glutaraldehyde (Chi-Glu) crosslinked copolymer materials were prepared at various Chi-Glu weight ratios (i.e., 1 : 0.0835, 1 : 0.334, and 1 : 0.585) and variable reaction times. The corresponding Chi-Glu copolymer materials were imbibed in CuSO4 solution to yield impregnated materials in the form of copolymer/Cu(II) complexes. The copolymer materials were characterized using FTIR spectroscopy and thermogravimetry analysis. Urea sorption isotherms were obtained in aqueous solution at 295 K and pH 7 with pristine chitosan, Chi-Glu copolymers (i.e., 1 : 0.0835 and 1 : 0.585), and the corresponding Chi-Glu/Cu(II) complexes. The concentration of unbound urea was monitored indirectly using a colorimetric method with p-dimethylamino-benzaldehyde. The equilibrium adsorption data were analyzed using the Sips isotherm model. The uptake of urea with pristine chitosan was 4.7% w/w, whereas Chi-Glu copolymers display increased sorption (Q(m) 10.6-17.1% w/w) with increasing glutaraldehyde content. Urea sorption is further enhanced (Q(m) 16.3-26.4% w/w) for copolymer Chi-Glu/Cu(II) complexes. The preparation of Chi-Glu copolymers at various conditions illustrates that the sorption capacity and molecular recognition of urea can be systematically tuned via crosslinking and the formation of copolymer/Cu(II) complexes, and these results are related to a previously reported study (Shimizu and Fujishige, J. Biomed. Mater. Res. 1983, 17, 597). (C) 2012 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 128: 667-675, 2013
Solubilization and Reduction of Activated Sludge from Petroleum Refinery Using High Speed Mixer and Alkaline Treatment

A practical solubilization plant (3 m3) for activated sludge was constructed beside the wastewater treatment plant (600 m3 activated sludge vessel) of a petroleum refinery to solubilize activated sludge with a combination of alkaline treatment and high speed mixer. In the preliminary experiments, optimum alkaline concentration and rotation speed were determined as 0.025 mol/l and 2500 rpm, which gave 40-50% solubilization. Extended operation under these optimum conditions achieved continuous solubilization and return of alkaline solubilized broth into the activated sludge vessel for 64 days. Excess sludge of 144 kg-dry weight/day produced normally in this wastewater plant without solubilization was solubilized and returned by this new plant. The COD of treatment water was 12-27 mg/l and COD removal was 87%. Final average reduction of excess sludge was up to 47% during the 64 days. This new solubilization and sludge reduction plant is stable during extended operation for the reduction of activated sludge without damage to activated sludge.
α-Dicalcium Silicate Hydrate: Preparation, Decomposed Phase, and Its Hydration

α-C 2 SH can be synthesized by hydrothermal treatment of lime and silicic acid for 2h at 200°C. When heated to 390-490°C, α-C 2 SH dissociates through a two-step process to form an intermediate phase plus some γ-C 2 S. This appears to be a new dicalcium silicate different from known dicalcium silicates - α, α' L , α' H , β, and γ phase - and is stable until around 900°C. At 920-960°C, all the phases are transformed to the α' L phase. The intermediate phase has high crystallinity and is stable at room temperature. 29 Si MAS NMR measurements indicate the possibility that it contains both protonated and unprotonated monosilicate anions. The intermediate phase that has passed through the α' phase at higher temperature yields β-C 2 S on cooling. The intermediate phase is highly active, and completed its hydration in 1 day (w/s = 1.0, 25°C). Among the crystalline calcium silicate hydrates with Ca/Si = 2.0, its is hillebrandite that yields β-C 2 S at the lowest temperature
Free energy of deformation of the radius of gyration in semiflexible chains

The distribution function P(S) of the radius of gyration S, the corresponding elastic free energy A(S) and the mean force (S) were computed from simulations based on the wormlike chain (WLC) model. The relation of the S-conjugated elastic functions to the analogous functions based on the chain vector R and their connection to the statistical-mechanics ensembles was elucidated. Simulation data revealed that available analytical functions for P(S) fail to predict the behavior of semiflexible chains. When the power-law function P(S) was used instead, the exponents sizeably raised with stiffness at chain expansion. The exponents deduced from elastic compression of a chain agreed fairly with the scaling exponents for chain confinement into a sphere.
Enrichment, incorporation and oxidation of copper during anodising of aluminium–copper alloys

Porous anodic oxides generated on copper‐containing aluminium alloys are less regular than anodic oxides generated on pure aluminium. Specifically, a porous oxide morphology comprising layers of embryo pores, generated by a cyclic process of oxide film growth and oxygen evolution, is generally observed. In this work, the relation between the oxidation behaviour of copper during anodising and the specific porous oxide film morphology was investigated by electrochemical techniques, transmission electron microscopy and Rutherford backscattering spectroscopy (RBS). It was found that the anodising potential determines the oxidation behaviour of copper, and the latter determines the porous oxide morphology. At low voltage, relatively straight pores with continuous cell walls were obtained on AlCu alloys, but selective oxidation of aluminium atoms resulted in the occlusion of copper‐containing metallic nanoparticles in the anodic film. At higher potentials, copper oxidation promoted oxygen evolution within the barrier layer, and generation of a less regular film morphology. RBS, performed on AlCu alloy specimens, revealed a high volume fraction of copper atoms in the anodic films generated at low potentials and a reduced amount of copper atoms in the anodic oxide films generated at high potentials. Copyright © 2009 John Wiley & Sons, Ltd.
Demonstrated Potential of Ion Mobility Spectrometry for Detection of Adulterated Perfumes and Plant Speciation

Abstract This initial study evaluates the use of ion mobility spectrometry (IMS) as a rapid test procedure for potential detection of adulterated perfumes and speciation of plant life. Sample types measured consist of five genuine perfumes, two species of sagebrush, and four species of flowers. Each sample type is treated as a separate classification problem. It is shown that discrimination using principal component analysis with K-nearest neighbors can distinguish one class from another. Discriminatory models generated using principal component regressions are not as effective. Results from this examination are encouraging and represent an initial phase demonstrating that perfumes and plants possess characteristic chemical signatures that can be used for reliable identification.
Atomistic study on the activation enthalpies for interface mobility and boundary diffusion in an interface-controlled phase transformation

A multi-lattice kinetic Monte Carlo atomistic simulation method has been used to simulate the austenite to ferrite interface-controlled transformation in pure iron. By performing simulations with different amounts of “free volume” at the interface, quantitative relations between the activation energies for interface mobility, boundary self diffusion and bulk self diffusion were investigated. The effect of different interface orientations on the distribution of free volume over the interface, as determined by interface crystallography, and its consequences for interface mobility activation energy was also evaluated. The essential role of thermal fluctuations in free volume distribution at the interface has been shown. The activation enthalpy for boundary diffusion is shown to be larger than the interface mobility activation enthalpy.
Dynamics of confined polymer chains

We study the motions of a single polymer chain trapped inside a very thin capillary (or slit). We incorporate all excluded volume effects and hydrodynamic interactions through a scaling analysis. We find that the Debye–Bueche approximation, which was qualitatively correct for three‐dimensional dilute solutions, becomes completely incorrect for confined chains: the local fluctuations of the monomer concentration which are ignored in the Debye–Bueche picture allow for channels of easy flow of the solvent inside the chain. We obtain scaling formulas (with unknown numerical coefficients) for the diffusion constant and we also analyze the internal mode structure: inside a tube, for wavelengths larger than the diameter, we recover an unexpectedly simple structure of Rouse modes. Finally, we analyze the possibility of ’’sucking in’’ one chain inside a slightly tapered pore, by imposing a certain flow of the solvent. We find that the threshold pressure difference Δpc for aspiration of the chain depends only on th.
Spectrophotometry of human hemoglobin in the midinfrared region

Absorbance spectra for the hemoglobin species, including oxy-, deoxy-, carboxy-, and methemoglobin in the midinfrared region, are presented. The absorbance spectra of all species in aqueous solution are similar with absorption bands centered at approximately 3280, 3080, 2964, 1653, 1541, 1456, 1396, 1302, 1248, and 1105 cm−1. The relationship of the midinfrared absorption bands to the near-infrared absorption bands of the same four hemoglobin species is discussed. © 1997 John Wiley & Sons, Inc. Biospect 3: 225–232, 1997
Thermogravimetric Investigation on the Thermal Reactivity of Biomass During Slow Pyrolysis

Agricultural biomass samples such as sunflower shell, colza seed, cotton refuse, and olive refuse were submitted to nonisothermal thermogravimetric analysis to examine the effects of the sample properties on the thermal reactivity during slow pyrolysis with heating rate of 20 K/min from ambient to 1273 K. The activation energies were determined in the range of 37.4–46.6 kJ/mol. The proximate- and ultimate- analysis results and the major constituents in biomass such as hemicellulosics, cellulosics, and lignin were found to have significant influences on thermal behavior such as the maximum decomposition rates and their temperatures, and the char yields.
Adsorption Studies of Methylene Blue and Malachite Green From Aqueous Solutions by Pretreated Lignocellulosic Materials

Lignocellullosic materials have been used as low-cost adsorbents for the removal of methylene blue (MB) and malachite green (MG) dyes from aqueous solutions. The organic compounds in the adsorbents that contribute to chemical oxygen demand (COD) have been removed through pretreatment of the adsorbents. The percentage of color removal and COD reduction of both MB and MG dyes were found relatively close in values. The adsorption process followed the Langmuir isotherm as well as the Freundlich isotherm and pseudo-second order kinetic model. The process was found to be endothermic in nature.
Tissue distribution of Cd, Cu, Zn, Ni, Cr, Pb and Hg in striated heron, Butorides striatus (Aves: Ardeidae), in a fluvial ecosystem

In this study, the striated heron (Butorides striatus), a species that reproduces in the Middle Paraná River floodplain, was examined for lead, cadmium, chromium, zinc, nickel, mercury and copper concentrations, using liver, kidney, muscle, vertebra and feathers. The results showed low exposure to chromium because all tissue samples had concentrations below the limit of detection. Similar results were obtained for nickel and lead, with the exception of vertebra. This might be associated with either long-term exposure to these metals, or it may be that both nesting and wintering areas are non-polluted. Zinc and copper, both essential metals, were found in all tissues and their concentrations were within the ranges reported in the literature. Mercury was also found in all tissues, but at very low concentrations and even at concentrations below those that produce negative effects in several species of birds (e.g. reproductive success, food intake). Studies of this type are needed to interpret the role of organisms within environments impacted by different human activities.
Anti-oxidant Property and Tyrosinase Inhibition Activity of Various Extracts from plants in Compositae plants

우리나라 전역에서 자생하는 국화류 6종을 대상으로 MeOH 80% 추출물 및 추출물로부터 헥산, 클로로포름, 에틸아세테이트, 부탄올 및 물분획을 이용한 항미생물, 항산화 및 tyrosinase 저해활성효과를 보고자 연구를 진행하였다. 항균활성의 경우 MeOH 80% 추출물에서는 우방자와 용매분획 중에서는 포공영의 헥산, 에틸아세테이트 분획, 우방자의 클로로포름 분획을 중심으로 비극성용매에서 항균력을 나타내었다. 항산화 활성의 경우 MeOH 80% 추출물에서는 인진호가 93%로 가장 높은 활성을 나타내었으며, 용매분획에서는 국화류 6종 모두 에틸아세테이트, 부탄올 분획에서 약 90%에 가까운 항산화효과를 나타내었으며, 이들의 용매는 항균활성을 나타내었던 용매보다는 극성이 높은 것으로 나타났다. Tyrosinase 저해활성의 경우 MeOH 80% 추출물에서는 우방자만이 40%로 높은 활성을 보였으며, 용매별 분획에서는 감국의 부탄올 분획에서 48%, 인진 호의 에틸아세테이트, 물분획에서 각각 39%와 37%로, 대조군인 알부틴보다 높은 활성을 나타내었다. 이들 용매 역시 항균활성보다는 극성이 높은 용매에서 활성을 나타내었다. 국화류 6종의 MeOH 80% 추출물 중 우방자만이 항균, 항산화, tyrosinase 저해활성에 고른 활성을 나타내었으며, 용매분획 중에서는 3가지에 고른 활성을 나타내는 공통적 용매분획은 없었다. 【The research was conducted to identify the antimicrobial effect, anti-oxidative effect and tyrosinase inhibitory effect of MeOH 80% extract and n-hexane, chloroform, ethyl acetate, n-butanol and water fractions from the extract of six kinds of compositae plants, which are naturally grown across the nation. In the antimicrobial effect, the extract and chloroform fraction of Arctium lappa and hexane/ethyl acetate fractions of Taraxacum platycarpum exhibited significant inhibition. In case of antioxidant effect, the extract of Artemisia capillaries showed the highest effect and ethyl acetate/butanol fractions of all plants showed about 90%, which fractions were more polar than the fractions that showed antimicrobial effect. In case of tyrosinase activity, only the MeOH 80% of Arctium lappa among the extracts showed a potent inhibition, and butanol fraction of Chrysanthemum indicum, as well as ethyl acetate/water fractions of Artemisia capillaries showed 48, 38, and 37% respectively, which were higher than control group (arbutin). These active fractions in tyrosinase inhibition also were higher polarity than those that showed antimicrobial effect. In MeOH 80% extracts, only Arctium lappa was found to have antimicrobial, anti-oxidant and tyrosinase inhibitory activity, however there was no fraction to show effects commonly in the three assay system. 】
Properties of Dendrimers with Flexible Spacer-Chains: A Monte Carlo Study

We study the properties of starburst dendrimers with flexible spacers in good solvent using Monte Carlo simulations based on the bond fluctuation model by systematic variation of dendrimers’ generation number G and spacer length S. Our simulations support the dense-core picture of dendrimers due to a substantial decrease of monomer densities with the radial distance from the dendrimers’ center of mass. The interior of dendrimers is penetrated by the terminal groups due to finite values of the end-group densities in that area indicating backfolding of the terminal groups toward the molecules’ interior. The mean instantaneous shape of dendrimers changes monotonously from oblate to spherical as the increase in their molecular weight N is caused by an increase in G, while for fixed G it is hardly affected by variations of S. Using a mean-field model for the dendrimer extension reveals spacers as nearly unperturbed linear chains in good solvent and the dendrimer’s conformation is a result of rearrangement of s.
Title: Understanding pit sites: storage, surplus and social complexity in Prehistoric Western Europe. Authors:

The importance of pits for archaeological inference can hardly be overstated, given their virtual omnipresence in the archaeological record. In Prehistoric Europe pits occasionally form large concentrations known as ‘pit sites’, where they are the most visible, sometimes the sole, remnants of past human activity. If we follow the generally accepted view of pits as grain storage containers, how can we interpret the social role played by places comprising hundreds or even thousands of pits? This paper is an attempt to shed light on this topic by summarising and critically analysing much of the current knowledge on storage of grain in non-industrial societies. We will start by gathering relevant and up-to-date experimental, ethnographic and historical data about the challenges that the storage of grain poses and how pits may have helped Prehistoric communities to overcome them. This will be followed by a discussion of their advantages and disadvantages relative to other methods: why would anybody use airtight pits instead of, for instance, weather-proofed raised granaries? Next, we will undertake an examination of the social and economic contexts in which storage pits are an effective solution as opposed to those in which their performance is far from optimal. The conclusions drawn will serve as a background against which to evaluate current interpretations concerning three selected case studies in Prehistoric Western Europe.