Miracle-dz/UniFAR-FTUs huggingface dataset:
SELF-CONSISTENT MEAN FIELD MODEL OF HYDROGEL AND ITS NUMERICAL SIMULATION

A model to describe the micro-structure of macromolecular microsphere composite (MMC) hydrogel is proposed in the framework of self-consistent mean field theory (SCMFT),1 which is usually used to investigate copolymer. Based on the SCMFT approximation, a system of equations associated with the complex topology of MMC hydrogel is derived and solved by a new kind of relaxation algorithm successfully. From the numerical simulation of the model, we find that the two model parameters play important roles in describing the micro-structure of MMC hydrogel, the interactions between two species (polymer chains and MMS spheres) and the volume fraction of MMS spheres. The role of other model parameters on the structure of the MMC hydrogel is also discussed. The numerical results are consistent with the observation from the chemical experiments. Moreover, we also show some new micro-structures obtained by using the SCMFT model, but discovered in chemical experiments.
Transformation of the Hamiltonian in excitation energy calculations: Comparison between Fock‐space multireference coupled‐cluster and equation‐of‐motion coupled‐cluster methods

A use of the transformed form of the Hamiltonian in excitation energy calculations is discussed and a comparison between methods using this form is performed. It is shown that use of a similarity‐transformed Hamiltonian can lead to separation of the ground state and excited state eigenvalue problems. Then standard approaches for determination of excited state energies can be used. Since these energies are usually quasidegenerate, it is convenient to use the effective Hamiltonian scheme. For different approximate methods, various advantages and disadvantages referring to desirable features of a ‘‘theoretical model chemistry’’ are discussed.
Identification of Chemical Respiratory Allergens: Dose-Response Relationships in the Mouse IgE Test

A mouse IgE test for the prospective identification of chemical respiratory allergens has been proposed previously. In this method, respiratory sensitizing potential is measured as a function of induced changes in the serum concentration of IgE following topical exposure of mice to the test material. In previous studies, changes in serum IgE were measured after treatment of mice with only a single concentration of chemical. The purpose of the investigations reported here was to examine dose-response relationships in the mouse IgE test with both chemical respiratory allergens and chemicals considered not to cause pulmonary hypersensitivity. The respiratory sensitizers examined were toluene diisocyanate (TDI), di-phenylmethane-4,4′-diisocyanate (MDI), hexamethylene diisocyanate (HDI), and trimellitic anhydride (TMA), all of which are known to cause occupational respiratory allergy in a proportion of exposed individuals. Results were compared with those obtained with 2,4-dinitrochlorobenzene (DNCB) and oxazo.
A General Approach for Uniform Coating of a Metal Layer on MWCNTs via Layer-by-Layer Assembly

A layer-by-layer (LBL) approach has been developed to synthesize uniform CNT−metal nanocomposites at room temperature. As the representative examples, CNT−Pt, CNT−Pd, and CNT−Sn nanocomposites have been fabricated to illustrate the basic idea presented here. The morphology, structure, and composition of the as-synthesized products have been characterized by transmission electron microscopy, high-resolution transmission electron microscopy, field emission scanning electron microscopy, X-ray powder diffraction, and X-ray photoelectron spectroscopy analyses. The effects of the charge density on the CNTs, the reduction rate, and the sonication process on the formation of uniform CNT−metal nanocomposites have been investigated.
VISUAL LANDSCAPE CHARACTER OF ORIENTAL SPRUCE (PICEA ORIENTALIS (L.) LINK.) MOUNTAIN FORESTS IN TURKEY

Abstract Oriental Spruce forests in Turkey have gained greater importance in forest management in recent years. Oriental Spruce is one of the most important species distributed in the north-eastern Black Sea Region of Turkey and Caucasia as a colchic element. It forms the main structure of the “forest landscape”, affecting the landscape character of the region's mountains regarding with its distributions and land use. In this proceeding, the visual landscape character of Oriental Spruce mountain forests was tried to be determined in selected areas of the north-eastern Black Sea Region of Turkey. In this study, in order to determine visual character of mountain forest and assess the process of forest functional planning or landscape planning, some landscape areas were categorized by some criteria such as plant species composition, variety, colour, mass-void, edge, geomorphologic units, rocky, roadside, etc. in forest panoramas of the region. Conducting a participated approach to determine landscape charact.
Electromagnetic Method for Detection of Parasites in Fish

An electromagnetic method that can detect parasites in fish muscle has been developed. The hypothesis tested was that changes in current flow around a parasite could be detected by variations in electromagnetic field strength. The use of electrical properties of fish muscle and associated parasites simplified the detection problem by changing it from complex pattern recognition to simple current detection. This technique has the potential for automated industrial applications requiring high sensitivity, high resolution, easy defect recognition, and fast throughput.
Capillary electrophoresis/electrospray ionization mass spectrometry: improvement of protein detection limits using on-column transient isotachophoretic sample preconcentration

On-column transient isotachophoretic sample preconcentration has been utilized for decreasing concentration detection limits in capillary electrophoresis (CE)/electrospray ionization mass spectrometry analysis (ESI/MS) of protein samples. Mixtures of model proteins have been separated in the cationic mode using a coated capillary and have been analyzed by mass spectrometry coupled on-line to an electrospray interface with a coaxial sheath flow arrangement. Complex formation, between β-lactoglogulins A and B and the BGE, was found to occur under certain conditions
Why Does Trypsin Cleave BPTI so Slowly

Bovine pancreatic trypsin inhibitor (BPTI) binds to trypsin with high affinity. In the trypsin−BPTI complex the reactive peptide sequence of BPTI is positioned ideally for peptide bond hydrolysis. However, the peptide bond hydrolysis is ∼1011 slower for BPTI than for peptide substrates. We have applied the quantum mechanical-free energy (QM-FE) approach and molecular dynamics simulations to investigate peptide bond cleavage in the trypsin−BPTI and the trypsin−substrate systems. The activation free energy calculated for BPTI as substrate suggests a decrease in catalytic rate by 106−109, in qualitative agreement with the ∼1011 found experimentally. We provide evidence to support the hypothesis that the remaining 102−105 decrease in rate arises from the fact that the peptide bond in BPTI, once cleaved, is much more likely to re-ligate than to be further hydrolyzed to form products which will be released from trypsin. We have also demonstrated that the QM-FE approach, in combination with the free energy compo.
Wind Induced Heat Transfer Coefficient From Flat Horizontal Surfaces Exposed to Solar Radiation

Upward heat losses have strong effect on the performance of flat plate solar collectors under different operating conditions. Suitable equations for estimation of top heat loss coefficient have already been proposed [1,2]. The top heat loss coefficient is a function of wind induced convective heat transfer coefficient in a flat plate solar collector. It is, therefore, important to choose appropriate values of this convective heat transfer coefficient for correct estimation of the top heat loss coefficient. Researchers [3–6] have suggested different wind speed based correlations for estimation of the wind induced convective heat transfer coefficient. These correlations give different values of wind heat transfer coefficient thus resulting in variation in values of the top heat loss coefficient of a solar collector under same operating conditions. In present study, an attempt has been made to measure and study the wind induced convective heat transfer coefficient from exposed flat horizontal surfaces in real wind. For this purpose, three unglazed test plates of similar construction and different sizes were employed. Experiments were conducted on the three test plates over rooftop of a building in built environment. From experimental data of the test plate, of size 925mm × 865mm × 2mm, a correlation between wind heat transfer coefficient and wind speed has been obtained by linear regression. The obtained correlation has also been compared with work of other researchers [3–6]. Results obtained from experimental data of the three test plates provide some interesting information about wind induced convective heat transfer coefficient.Copyright © 2007 by ASME
Benzofuran derivatives from Gerbera saxatilis

Three new substituted 2,3-dihydro-1-benzofuran derivatives, compounds 1-3, were isolated from two extracts of Gerbera saxatilis, together with twelve known constituents. The structures of the new compounds were established by means of detailed spectroscopic analysis and by comparison of analytical data with those reported for structurally related compounds.
The use of IASI data to identify systematic errors in the ECMWF temperature analysis in the upper stratosphere

Since data from the Infrared Atmospheric Sounding Interferometer (IASI) became available in 2007, a number of papers have appeared in the literature which have reported relatively large discrepancies between IASI spectra and forward calculations in the centre of the CO 2 Q-branch at 667 cm − 1 . In this paper we argue that these discrepancies 5 are primarily due to errors in the temperature proﬁles used in the forward calculations. In particular, we have used temperature proﬁles from the European Centre for Medium-Range Weather Forecasts (ECMWF) analysis to demonstrate that for the case study considered in this paper, these proﬁles are a ﬀ ected by systematic errors of the order of 7–10 K at the level of the stratopause. To derive the magnitude and the spatial location 10 of the systematic errors in the temperature proﬁle, we have carried out forward/inverse calculations for a number of clear-sky, daytime, IASI tropical soundings over the sea. The forward calculations have been performed using atmospheric state vectors which have been obtained either from the direct inversion of the IASI radiances or from space-time co-located proﬁles derived from radiosonde observations and from the ECMWF 15 analysis. To rule out any e ﬀ ect due to the accuracy of the forward model, we have performed the forward calculations using two independent models. The sensitivity of the temperature biases to the variability of the CO 2 proﬁle and to spectroscopy errors has also been studied.
Effect of the Germanium Incorporation in the Synthesis of EU-1, ITQ-13, ITQ-22, and ITQ-24 Zeolites

Computational chemistry is used here to rationalize zeolite nucleation and crystallization by means of atomistic molecular mechanic techniques. It is shown that, by isomorphous substitution of Ge by Si, the relative rate of crystallization can be reversed in a series of zeolite structures that compete to nucleate and grow under certain synthesis conditions. This is demonstrated for EU-1, ITQ-13, ITQ-22, and ITQ-24 structures.
Determination of Ion Beam Properties In Nitrogen and Helium Using Mather Type Plasma Focus Device

Some of ion beam properties have been investigated by using Lee model code on plasma focus devices which is operated with nitrogen and helium gases. The operation of plasma focus in different pressure regime gives a consistent ion beam properties which can make the plasma focus a reliable ion beam source . These ion beam properties such as ion beam flux, ion beam fluence, ion beam energy, ion beam current, and beam ion number corresponding to gas pressure have been studied for Mather type plasma focus device. The result shows the differences between helium as lighter gas and nitrogen as heavier gas in term of ion beam properties. The fluence and flux are decrease for nitrogen while increase for helium.
Sensory and Color Changes Induced by Microoxygenation Treatments of Pinot noir before and after Malolactic Fermentation

Different microoxygenation procedures before and after malolactic fermentation were applied to Pinot noir wines from two consecutive vintages using the same Pinot noir block and a standardized winemaking protocol. The effects of microoxygenation treatments were investigated by spectrophotometry, HPLC-DAD, and descriptive sensory analysis. Microoxygenation before malolactic fermentation was carried out in 250-L red wine fermentors at oxygen dosages of 20 and 100 mg/L/month for 20 days. Oxygen dosages of 1 and 5 mg/L/month were applied for three months after malolactic fermentation using 100-L stainless-steel tanks. CIELab results showed that microoxygenation in 2006 tended to yield light-colored wines with an increase in yellow tonality. Examining monomeric polyphenols after alcoholic fermentation, this oxygen-induced color loss may be related to the high flavan-3-ol to anthocyanin ratio in this vintage. Furthermore, twice the increase in acetaldehyde content upon microoxygenation after malolactic fermentation was observed in 2006, which indicated excess oxygen for these wines. By contrast, a low flavan-3-ol to anthocyanin ratio was determined after alcoholic fermentation in wines of vintage 2007. Predominantly, these wines showed an increase in blueness upon microoxygenation treatments. Low correlations among astringency related attributes proved that the chosen attributes independently characterized the sensory variation in tannic structure among the microoxygenated Pinot noir wines. Descriptive analysis revealed that microoxygenation predominantly diminished green tannins in 2006 wines. Dry tannins, although decreasing in course of microoxygenation with low oxygen doses, rose again at higher oxygen doses. Beneficial aroma changes in 2006 and the increase of color intensity in 2007 were more salient upon microoxygenation prior to malolactic fermentation. An unfavorable impact on Pinot noir aroma occurred primarily due to microoxygenation after malolactic fermentation.
Orientation Dependence of the Electron Spin Resonance Spectrum of Di-t-butyl Nitroxide

Comparisons of theoretical calculations and experimental results are reported for the anisotropy of the hyperfine splitting and g value of the di‐t‐butyl nitroxide free radical. Extensive experimental data were collected with a microwave frequency of 9.5 GHz with supplementary data collected at 35 GHz. Several approximations to the Hamiltonian are discussed and compared to the results of the exact solution. Explicit equations for several approximations are given in terms of the principal values of the splitting and g‐value tensors and the orientation of the nitroxide in the external magnetic field. The more accurate approximations should prove useful in the interpretation of nitroxide ESR spectra by decreasing the programming difficulties and the time requirements involved in computer simulation of nitroxide spectra.
New multimodal multiphoton imaging and spectroscopy apparatus for dermatology

We present the construction of a new multimodal, multiphoton spectroscopic and imaging instrument for in vivo patient use. Utilizing a tunable femtosecond laser, we are able to simultaneously acquire two-photon excited fluorescence, second harmonic generation, and confocal reflectance images at half video rate, while concurrently acquiring two-photon excited fluorescence and second harmonic generation spectra.
Distance, stereoelectronic effects, and the Marcus inverted region in intramolecular electron transfer in organic radical anions

A series of molecules with the general structure A/sub 1/-Sp-A/sub 2/ have been synthesized. Pulse radiolysis was used to convert them into negative ions, and the rates of intramolecular electron transfer were measured. In the first series studied Sp is the androstane skeleton with the acceptors attached to the 3- and 16-positions. The series consisted of eight molecules with A/sub 2/ = 4-biphenyl and eight different A/sub 1/ groups differing in electron affinity by 2.4 eV. The electron transfer rates differ by more than 3 orders of magnitude throughout the series and depend in a very nonlinear fashion on the free energy of the reaction. The second series of molecules was designed to study the effect of the spacer which was varied from the steroid to decalins (eight compounds) and cyclohexanes (four compounds). No comprehensive distance dependence exists. Instead, the rates are strongly influenced by the donor-acceptor attachment geometry which influences the electronic coupling. For the type of spacers studied it was found that the electron transfer rates are slowed down by 1 order of magnitude for each 2.0 bonds for a constant reorganization energy.
Synthesis and Solution Properties of Water-Soluble Hydrophilic−Hydrophobic Block Copolymers

A series of water-soluble diblock copolymers containing 2-(dimethylamino)ethyl methacrylate and various alkyl methacrylates has been synthesized using group transfer polymerization. These hydrophilic−hydrophobic copolymers have been characterized with respect to chemical composition and molecular weight by NMR spectroscopy, elemental microanalyses, and gel permeation chromatography. Block copolymers containing methyl methacrylate as the hydrophobic component were water-soluble provided that the hydrophilic monomer content was greater than 60 mol % of the overall block copolymer. Quaternization of the DMAEMA block with methyl iodide was near-quantitative and considerably enhanced the water-solubility of the copolymers. NMR studies, surface tension measurements, and photon correlation spectroscopy all indicated that the PDMAEMA-b-MMA block copolymers form micelles in deionized water. However, in acidic solution (pH 2), copolymer micellization occurred only in the presence of added electrolyte. The block cop.
Espectrofotometria de absorção atômica multielementar simultânea com atomização eletrotérmica em forno de grafite - Uma revisão da técnica e aplicações

Este trabalho descreve uma revisão a respeito do emprego da técnica de espectrometria de absorção atômica simultânea em forno de grafite (SIMAAS) em determinações multielementares de elementos-traço em diferentes matrizes. Os principais parâmetros envolvidos e que devem ser considerados em medidas multielementares, tais como, fonte de radiação, geometria do forno, programa de aquecimento e natureza e quantidade de modificador químico, são descritos.
Low-Carbon Optimal Operation of Park Integrated Energy System Considering Carbon Trading Mechanism

In order to deepen the good role of electric vehicles in reducing carbon emissions in the transportation system and promote the high proportion of clean energy consumption, the low-carbon economic operation of the park integrated energy system (PIES) is realized, this paper establishes a low-carbon optimal dispatch model for the PIES considering carbon trading and electric vehicles. Firstly, electric vehicles(EVs) are introduced into the cost model of the carbon trading mechanism, and a ladder-type calculation model for calculating carbon trading costs by carbon emission intervals is constructed; Secondly, comprehensively considering operation and maintenance costs, outsourced energy costs, and carbon trading costs, the low-carbon economic scheduling model of PIES is established. Finally, the particle swarm optimization is used to solve the problem, and the results of the two scheduling models are compared and analyzed. The result verifies that the proposed model can improve the system's ability to consume wind power and photovoltaic, and are effective in taking into account the low-carbon and economical aspects.
Measuring Undergraduate Student Design Self-Efficacy within an Undergraduate Civil Engineering Curriculum

Dr. Mary Katherine Watson is currently an Assistant Professor of Civil and Environmental Engineering at The Citadel. Prior to joining the faculty at The Citadel, Dr. Watson earned her PhD in Civil and Environmental Engineering from The Georgia Institute of Technology. She also has BS and MS degrees in Biosystems Engineering from Clemson University. Dr. Watson’s research interests are in the areas of engineering education and biological waste treatment.
Halogenomercury Salts of Sterically Crowded Triazenides – Convenient Starting Materials for Redox‐Transmetallation Reactions

Diaryl-substituted triazenides Ar(Ar′)N3HgX [Ar/Ar′ = Dmp/Mph, X = Cl (2a), Br (3a), I (4a); Ar/Ar′ = Dmp/Tph, X = Cl (2b), I (4b) with Mph = 2-MesC6H4, Mes = 2,4,6-Me3C6H2, Tph = 2′,4′,6′-triisopropylbiphenyl-2-yl and Dmp = 2,6-Mes2C6H3] were synthesized by salt-metathesis reactions in ethyl ether from the readily available starting materials Ar(Ar′)N3Li and HgX2. These compounds may be used for redox-transmetallation reactions with rare-earth or alkaline earth metals. Thus, reaction of 4b or 2b with magnesium or ytterbium in tetrahydrofuran afforded the triazenides Dmp(Tph)N3MX(thf) (5b: M = Mg, X = I; 6b: M = Yb, X = Cl) in good yield. All new compounds were characterized by melting point, 1H and 13C NMR spectroscopy and for selected species by IR spectroscopy or mass spectrometry. In addition, the solid-state structures of triazenides 2a, 2b, 3a, 4b, 5b and 6b were investigated by single-crystal X-ray diffraction.
Nonaqueous colloidal gold. Clustering of metal atoms in organic media. 12

Donnees sur la preparation d'or colloidal, par depot de vapeur d'or, a basse temperature dans un solvant organique en exces: (acetone, ethanol, etc.), suivi d'un traitement thermique. Obtention dans l'acetone, de particules entre 10 et 30 nm. Donnees de microscopie electronique
ZnO Hollow Nanofibers: Fabrication from Facile Single Capillary Electrospinning and Applications in Gas Sensors

In this work, ZnO hollow nanofibers with diameters of 120−150 nm were successfully fabricated by electrospinning the precursor solution consisting of polyacrylonitrile (PAN), polyvinylpyrrolidone (PVP), and zinc acetate composite through a facile single capillary, followed by thermal decomposition for removal of the above polymers from the precursor fibers. The as-prepared nanofibers were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), resonant Raman spectra, thermal gravimetric and differential thermal analysis (TG-DTA), and Fourier transform infrared spectroscopy (FT-IR) spectra, respectively. The results indicated that, during the electrospinning process, there occurred phase separation between the electrospun composite materials, while the obtained precursor nanofibers of PAN, PVP, and zinc acetate composite might possess a core−shell structure (PAN as the core and PVP/zinc acetate composite as the shell). Furthermore, the composite.