Miracle-dz/UniFAR-FTUs huggingface dataset:
A Novel Fiber with Phenyl-Functionalized MSU (Michigan State University) Coating for Solid-Phase Microextraction Combined with High Performance Liquid Chromatography for Preconcentration and Determination of Trace Polychlorinated Biphenyls in Environmental Water Samples

A novel and robust phenyl-functionalized MSU-1 (Ph-MSU) coated fiber for solid-phase microextraction (SPME) coupled to high performance liquid chromatography (HPLC) was developed for the preconcentration and the determination of 2,4,4′-trichlorobiphenyl (PCB 28), 2,4′,5-trichlorobiphenyl (PCB 31), 2,2′,5,5′-tetrachlorobiphenyl (PCB 52), 2,2′,4,5,5′-pentachlorobiphenyl (PCB 101), 2,3′,4,4′,5-pentachlorobiphenyl (PCB 118), 2,2′,3,4,4′,5′-hexachlorobiphenyl (PCB 138), 2,2′,4,4′,5,5′-hexachlorobiphenyl (PCB 153), and 2,2′,3,4,4′,5,5′-heptachlorobiphenyl (PCB 180) in environmental water samples. Experimental conditions affecting SPME were examined in detail. The Ph-MSU coating provided large porosity and short-range mesostructures necessary for high extraction capacity and rapid mass transfer of PCBs. The Ph-MSU coated fiber exhibited selectivity for PCB 28, PCB 31, PCB 118, and PCB 138 in a limited extraction time. Good linearity for all PCBs was obtained with correlation coefficients from 0.9987 to 0.9994. The recoveries were within 94.3% to 103% for the spiked water with 300 ng · L−1 per PCB. The relative standard deviations (RSDs) ranged from 3.10% to 6.23% and the limits of detection (LODs) were between 8.73 ng · L−1 and 13.8 ng · L−1. The proposed method was applied for the determination of PCBs in real river water and rainwater samples. The median recoveries ranged from 85.6% to 118% with RSDs between 4.23% and 8.78%. The experimental results demonstrated that the Ph-MSU fiber coating could be reused for over 250 times without loss of the extraction efficiency. These results clearly indicate that the Ph-MSU coated fiber was rapid, sensitive, and suitable for the preconcentration and determination of trace PCBs in environmental water samples.
A Simple Approach for the Synthesis of 7,8-Diaza[5]helicene

An oxidative route for the formation of 7,8-diaza[5]helicene and the corresponding N-oxides in high yields was developed. A mechanism of formation and possible interconversion of these products is put forward. Reduction of the N-oxides provided the title compound in quantitative yield.
Molecular simulation of solid–solid phase transitions

Applications of dl_poly to solid–solid phase transitions are reviewed, with particular attention to how details of the mechanisms of the transitions may be extracted from molecular dynamics simulations. Two examples in molecular crystals are discussed: the order–disorder transition of p-terphenyl initiated at around 200 K by the unlocking of ring flipping; and the rotator phases of n-alkanes with around 20 carbon atoms per chain, showing distinct molecular mechanisms in the dynamics just below the melting points of odd and even chains. Covalent-ionic materials are represented by an application to an aluminophophate molecular sieve, AlPO4-5.
EFL Speaking Courses Through Blended Learning : A Case Study

This work describes a case study of the basic EFL speaking courses for freshmen at the Department of English Education, School of Education, Kansai University of International Studies, and suggests the efficiency of blended learning, a combination of face-to-face and online learning methods. It is an efficient approach to close the gap between the standard required by the government and the current practice at universities in Japan. First, it does not need ICT environment on camps, and second, it helps students enhance their motivation for autonomous learning in and out of class.
Gas-liqud slug flow with drag-reducing polymer solutions

The two-phase slug flow regime in horizontal cocurrent gas-liquid flow was studied for the case of the liquid phase containing small amounts of polyacrylamide, a drag-reducing long chain polymer. The experimental work was performed in a 2.54 cm I.D. horizontal test section 10.7 m long. Results indicated that two-phase drag reduction was greater than in single phase flow at the same superficial liquid velocities. By the use of pressure drop results with and without polymer additive, and a knowledge of slug geometry, frequency, and velocity, it was possible to separate approximately the contribution to the pressure drop of liquid wall friction and slug intertial effects. In all cases, the acceleration term was important and is the major energy term at most flow conditions. The technique may be of general usefulness in determining accelerational effects in two phase flows. When drag reducing agents have been added to a horizontal slug flow, the pressure loss can be correlated successfully both by the Lockhart-Martinelli type of relationship or by a universal drag reduction curve of the type proposed by Virk.
Physicochemical Characteristics and Quality of Refrigerated Spanish Orange-Carrot Juices and Influence of Storage Conditions

: The effects of the physicochemical and quality characteristics of various refrigerated mixed orange and carrot juices, and their changes with storage time and temperature were investigated. Density, dry extract, Brix values, acidity, turbidity, formol index, pectinmethylesterase, hydroxymethylfurfural, essential oils, ascorbic acid, and color varied with storage time and temperature. Some of the parameters could be used as indicators of quality loss or spoilage of the juices. The degradation of ascorbic acid corresponded to 1st-order kinetics. The shelf life of the juices was established at 4 °C and 50-d storage or at 10 °C and 32-d storage.
An efficient combination of computational techniques for investigating electronic resonance states in molecules

Calculating electronic resonance states in molecules is a serious challenge to theory, because the treatment of both the scattering and the many-electron problem is a formidable task. A very promising approach, known as CAP/CI, consists of the combination of a complex absorbing potential with the method of configuration interaction. In this paper we propose the combination of three distinct computational techniques in order to boost the performance of CAP/CI. A complex absorbing potential that can be adjusted flexibly to the geometry of the molecular scattering target is presented and its representation in a Gaussian basis set is discussed. To handle the large-scale complex symmetric eigenvalue problem arising in CAP/CI, a subspace projection method is employed and its validity is shown. We advocate the use of parallel filter diagonalization for calculating the eigenvectors required in the projection step. The proposed techniques are applied to determine the lifetime of an autoionizing, inner-valence exci.
Halogenation of Indole Alkaloids with Halodimethylsulfonium Halogenids and Halodimethylsulfuxonium Halogenids

Abstract A new field of application of halodimethyl-sulfonium halogenids and halodimethylsulfoxonium halogenids had been studied. The formers were used for the halogenation of indole alkaloids, compounds of ergoline or aspidospermidine structure, and vincamine.
A simple hydrothermal route for the preparation of HgS nanoparticles and their photocatalytic activities

HgS nanoparticles have been successfully prepared by a hydrothermal method using polyethylene glycol (PEG) as stabilizing agent and characterized by a variety of methods. Our experiments confirmed that the size of the HgS nanocrystals could be easily modified by tuning the chain length of PEG. X-ray powder diffraction (XRD) results for the nanoparticles revealed the hexagonal structure of the HgS, i.e. α-phase known as cinnabar. Morphological studies performed by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) showed that the synthesized nanocrystals were nanoparticles. Furthermore, a rational mechanism of the formation and evolution of the products was proposed. The optical properties of HgS were investigated by diffuse reflectance spectroscopy (DRS), which indicated that the band gap of the nanoparticles is slightly decreased from 2.05 to 2.00 eV as the average particle size decreases from 55 to 35 nm. Furthermore, the photocatalytic activity studies of the particles demonstrated their excellent photocatalytic performance in rapidly degrading aqueous methylene blue dye solution under visible light irradiation. These results suggest that HgS nanoparticles will be an interesting candidate of photocatalyst working in visible light range.
Low‐temperature process for the preparation of high Tc superconducting thin films

We have established the low‐temperature process for the preparation of high Tc superconducting films by rf magnetron sputtering. The films were deposited at a temperature (650 °C) lower than the tetragonal‐orthorhombic transition point with sufficient crystallizing and oxidizing conditions. The as‐deposited Er‐Ba‐Cu‐O film on MgO exhibited a sharp superconductive transition with zero resistance at 86 K. This process prevented diffusion at the film and substrate interface and reduced the porous structure in the films.
The investigation of the (CO)+2 ion by dissociative ionization of argon/carbon monoxide clusters

The formation of (CO)+2 ion has been investigated by the dissociative ionization of Ar(CO)2 clusters in a threshold photoelectron photoion coincidence experiment. The kinetic energy released (KER) in the reaction Ar(CO)+2→(CO)+2+Ar has been measured as a function of the internal energy of the Ar(CO)+2 ion. The comparison between the experimental KER and the statistically expected KER allows one to extrapolate back to zero KER which corresponds to the thermochemical threshold for the formation of (CO)+2. The ionization potential (IP) of (CO)2 is determined to be 12.24±0.15 eV. This leads to a binding energy of the (CO)+2 of 1.80 eV one of the strongest known for any ionized van der Waals dimer. Our data are in line with a trans planar structure of the CO dimer ion as suggested by our ab initio calculations at the CI level.
Static permittivity of water in electric field higher than 108 V m−1 and pressure varying from 0.1 to 600 MPa at room temperature

A recently proposed statistical approach to the permittivity ε of water in the high electric field E (I. Danielewicz-Ferchmin, A.R. Ferchmin. Phys. Chem. Chem. Phys., 6, 1332 (2004)) has been applied to water at T = 293 K subjected to external pressure. Results are shown in the form of the set of isobars ε(E), which reveal abrupt falls at E∼109 V m−1.
Implications for models and measurements of chemical inhomogeneities among cloud droplets

Cloud droplet solutes are expected to vary in both species composition and molarity with droplet size and from droplet to droplet of the same size. Inhomogeneities in droplet composition and molarity on the microscale (spatial dimensions up to ca. 1 m) result from the size-dependent chemical composition of the aerosol particles that act as cloud condensation nuclei (CCN), the inverse dependence of droplet growth rate on droplet radius, and from in-cloud scavenging and chemical reactions. The first two factors alone produce droplet solute molarities that can vary over 4 orders of magnitude for a factor of 2 range of droplet size. This strong size dependence is established very early in the growth of the droplet, and is the starting point for subsequent chemical and physical processes that can enhance or diminish the initial inhomogeneities. Pronounced vertical inhomogeneities in droplet solute molarity are expected as a consequence of the size-dependence of droplet growth, particularly near the base of a cloud. For some droplet sizes, solute molarities can change by 3 orders of magnitude over height intervals of 30 m. Turbulent entrainment of sub-saturated air from outside of the cloud produces additional cloud-scale inhomogeneities by causing some or all of the droplets to evaporate, and by supplying additional CCN and reagent gases to the cloud. The presence of an ice phase in the upper reaches of a cloud is another factor that alters the variability of hydrometeor composition and chemical concentration. Differences in the chemical and physical inputs to a cloud produce different inhomogeneities. For example, a wider range of particle sizes is expected to act as CCN in very clean air or in clouds with high updraft velocities, leading to stronger gradients in solute concentration with droplet size. In many cases, it may be impossible to observe the full range of inhomogeneities present in the cloud. Nevertheless, it is important that experimental and numerical investigations of cloud chemistry recognize that such inhomogeneities are present, and that the inhomogeneities are controlled by both physical and chemical factors. DOI: 10.1034/j.1600-0889.1992. t01-2-00004.x
Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation

In this article, molecular dynamics simulation was performed to study the heat transport in secondary particles chain of silica aerogel. The two adjacent particles as the basic heat transport unit were modelled to characterize the heat transfer through the calculation of thermal resistance and vibrational density of states (VDOS). The total thermal resistance of two contact particles was predicted by non-equilibrium molecular dynamics simulations (NEMD). The defects were formed by deleting atoms in the system randomly first and performing heating and quenching process afterwards to achieve the DLCA (diffusive limited cluster-cluster aggregation) process. This kind of treatment showed a very reasonable prediction of thermal conductivity for the silica aerogels compared with the experimental values. The heat transport was great suppressed as the contact length increased or defect concentration increased. The constrain effect of heat transport was much significant when contact length fraction was in the small range ( 0.5). Also, as the contact length increased, the role of joint thermal resistance played in the constraint of heat transport was increasing. However, the defect concentration did not affect the share of joint thermal resistance as the contact length did. VDOS of the system was calculated by numerical method to characterize the heat transport from atomic vibration view. The smaller contact length and greater defect concentration primarily affected the longitudinal acoustic modes, which ultimately influenced the heat transport between the adjacent particles.
Surface‐enhanced Raman scattering (SERS)—a new tool for single molecule detection and identification

This report describes surface-enhanced Stokes and anti-Stokes Raman scattering of molecules in aqueous colloidal silver solution using non-resonant near-infrared excitation. We demonstrate that extremely large surface-enhanced Raman cross sections of the order of 10−16 cm2 per molecule can be combined with favorable conditions for excitation and collection of Raman scattered light provided by a Raman microscope to achieve single molecule sensitivity. Surface-enhanced Raman spectroscopy will be compared with fluorescence spectroscopy as a tool for single molecule detection.
Measurement of Interfacial Tension in Liquid−Liquid High-Temperature Systems

The present paper is an attempt to critically review the relevant techniques for the laboratory measurement of interfacial tension of high-temperature liquid-liquid systems, mostly linked with metallurgy and pyrochemistry. Even if the present paper is preferably devoted to interfacial high-temperature measurements, the same information concerning surface tension will be implicitly provided, as well. There will be no report of the techniques related to dynamic interfacial tension, measurements of ultralow interfacial tension, and the techniques used in microtensiometry and nanotensiometry. These methods (often call nonclassical techniques) are very hard to employ at high temperature, even if they could be in general used at these conditions.
SENSITIVITY ANALYSES OF THE NITROGEN SIMULATION MODEL, DRAINMOD-N II

A two-step global sensitivity analysis was conducted for the nitrogen simulation model DRAINMOD-N II to assess the sensitivity of model predictions of NO3-N losses with drainage water to various model inputs. Factors screening using the LH-OAT (Latin hypercube sampling - one at a time) sensitivity analysis method was performed as a first step considering 48 model parameters; then a variance-based sensitivity analysis was conducted for 20 model parameters, which were the parameters ranked 1 to 14 by the LH-OAT method, five organic carbon (OC) decomposition parameters, and the empirical shape factor of the temperature response function for the nitrification process. DRAINMOD-N II simulated a continuous corn production on a subsurface drained sandy loam soil using a 40-year (1951-1990) eastern North Carolina climatological record. Results from the first 20-year period of the simulations were used to initialize the soil organic matter pools, and results from the last 20-year period of the simulations were considered for the sensitivity analyses. Both yearly and 20-year average model predictions of NO3-N losses through drainage flow were used in the analyses. Both sensitivity analysis methods indicated that DRAINMOD-N II is most sensitive to denitrification parameters, especially those controlling temperature effect on process rate. Results also indicated that the model is mildly sensitive to the parameters controlling OC decomposition and associated N mineralization/immobilization. The use of different sensitivity analysis methods with dissimilar theoretical foundations increases the confidence in key parameters identification. More efforts should be focused on quantifying key parameters for more accurate model predictions.
Gas Chromatographic Determination of Phytol in Plant Material

Phytol can be gas chromatographed without decomposition on an all-glass column with 2% Hyprose SP-80 on Chromosorb W; is stationary phase. Utilizing this a technique has been developed by which phytol of plant origin can be quantitatively determined. The practical limit of sensitivity is about 0.02 μg of phytol.
Jobs to Be Done: An Innovative Needs Assessment Method for Supporting Extension Product and Program Design

Needs assessment in Extension is typically a quantitative process whereby the highest number of votes is deemed to indicate the greatest need. However, this process does not help specialists and county agents know the best response to carry out. A different process is needed to ensure that we in Extension are executing the right responses. In implementing the "jobs to be done" framework, an Extension professional conducts interviews with a small number of audience members to determine the content, kinds of media, and delivery model that will "do the job" for the audience. This article details three cases in which application of this tool supported information product development.
Dynamics of molecular reactions in solids: Photodissociation of HI in crystalline Xe

The photodissociation of HI impurities in a crystalline Xe host is studied by molecular dynamics simulations. From the calculated trajectories, analyses are given for: The behavior of the HI molecule before dissociation, the motions of the fragments following photon absorption, and the sites and vibration dynamics of the H fragments long after dissociation. The main findings include: (i) The photodissociation yield as a function of temperature is not monotonic (0 at 0 K, 0.2 at 17 K, 0.1 at 35 K). (ii) The nascent H atoms, at early time (∼0.5 ps), exhibit well defined, high frequency (∼900 cm−1) vibrations in the cage. The H trajectories acquire increasingly a random walk character with the progress of time. (iii) H exit from the cage is virtually never direct. (iv) After relaxation to equilibrium, the product H atoms occupy dilated interstitial sites (nearest‐neighbor xenons displace by 0.3 and 0.6 A at the octahedral and tetrahedral interstitial sites, respectively). (v) The H atom dynamically distorts .
High-resolution TEM and XRD simulation of stacking disorder in 2:1 phyllosilicates

Stacking disorder is a common phenomenon in phyllosilicates but its nature is difficult to be deduced using conventional diffraction techniques. In contrast, recent investigations using high-resolution transmission electron microscopy (HRTEM) have elucidated the structure of stacking disorder in various phyllosilicates, by directly observing individual layers and stacking sequences. Furthermore, simulations of X-ray or electron diffraction patterns using the information from the HRTEM results can complement the limited analysis area in TEM and quantify the density of the stacking disorder. Although the bonding between adjacent layers is similar, there is a significant difference in the stacking disorder between two counterparts of dioctahedral and trioctahedral 2 : 1 phyllosilicates: pyrophyllite vs. talc and sudoite vs. trioctahedral chlorite. In pyrophyllite and sudoite, stacking disorder is caused mainly by two alternatives of the lateral displacement directions between the two tetrahedral sheets across the interlayer region. On the other hand, rotation of 2 : 1 layer is also an origin of the stacking disorder in talc and trioctahedral chlorite. This difference is explained by the corrugation of basal oxygen planes on the dioctahedral 2 : 1 layer formed by the tetrahedral tilting to enlarge trans-vacant octahedral sites.
On-chip fabrication of air-bubble-containing Nd3+-doped tellurite glass microsphere for laser emission

We fabricated an air-bubble-containing glass microsphere on a substrate by using localized heating technique. Nd3+-doped tellurite glass cullets on a substrate were melted by a CW-Ti:sapphire laser at the wavelength of 810 nm and with the power density of more than 4.8 MW/cm2 to obtain tellurite glass microspheres with the diameter of 5 to 200 μm. The localized heating technique using laser is useful to form a bubble at a certain place in the microsphere. Both air-bubble-containing and bubble-free spheres showed lasing actions at around the wavelength of 1065 nm. The average laser thresholds of the air-bubble-containing and bubble-free microspheres with the size of 20-50 μm were 0.78 mW and 5.25 mW, respectively.
A new type of solar water heater

This investigation reports a new type of solar water heating system without water pipes on the collector surface or a separate storage tank. The water to be heated continuously flows perpendicularly from an upper transparent cover to a porous absorber and is stored in a small volume beneath this assembly. Three different systems were designed, manufactured and tested but only one proved to be successful; this design indicated higher thermal efficiency compared to conventional collectors at high flow rates whereas at low flow rates the opposite is true.
A kulturstandard módszer, mint az interkulturális kooperációk elemzésének egyedi eszköze

Jelen cikk a kulturstandard-kutatást mutatja be. A kutatási módszer bikulturális kooperációk elemzésének sajátos, perspektívaváltó megközelítését kínálja: egy bizonyos kultúra képviselőinek „szemüvegén” keresztül vizsgálja egy másik kultúra képviselőit. A kulturstandard-kutatás további sajátossága annak paradigmatikus kettőssége, mely alatt a pozitivista és az interpretatív paradigma jellemzőinek egyidejű jelenléte értendő (Dunkel - Mayrhofer, 2001; Romani - Topcu - Primecz, 2004). Jelen cikk amellett érvel, hogy bár a mindezidáig lezajlott kulturstandard-kutatások jellemzően a pozitivista paradigma jegyében történtek, gyümölcsöző és kívánatos az interpretatív szellemiségű alkalmazás is.