Miracle-dz/UniFAR-FTUs huggingface dataset:
Phase Diagrams and Aggregation Behavior of Poly(oxyethylene)-Poly(oxypropylene)-Poly(oxyethylene) Triblock Copolymers in Aqueous Solutions

The aggregation and phase behavior in water of several triblock copolymers of poly(oxethylene)poly(oxypropylene)-poly(oxyethylene) [(EO) x (PO) y (EO) x ] has been studied. The y-values of the compounds ranged from 16 to 70 and the x:y ratios from 0.1 to 2.5. All studied compounds form micelles and lyotropic liquid crystalline phases. Fow constant temperature the critical micelle concentrations (cmc) of the compounds decrease exponentially with y. The energy increment for the transfer of a PO group from the aqueous to the micellar state is about (0.25±0.05) kT. The cmc values for all compounds decrease strongly with increasing temperature. As a consequence the solutions undergo a monomermicelle transition for constant concentration and increasing temperature
Control Effectiveness of Ultraviolet Germicidal Irradiation on Bioaerosols

Because of increasing incidence of microorganism infections, there are concerns in engineering control of indoor microorganism for reducing airborne infectious diseases. Ultraviolet germicidal irradiation (UVGI) was considered to be promising to inactivate microorganisms. In this investigation, the influences of UV dosage, microorganism species, and relative humidity on UVGI effectiveness were evaluated in a laboratory test chamber. A Collison nebulizer generated aerosols containing Escherichia coli, Bacillus subtilis spores , cells of Candida famata var. flareri , and spores of Penicillium citrinum . The UVGI control effectiveness was determined as the ratio, N S / N 0 , where N S and N 0 were the colony concentrations collected by Andersen one-stage samplers at UVGI dosages of D and zero, respectively. In regard to 99% microorganism inactivation, the UVGI dosage ranges were 1017 to 2356 w W s/cm 2 , 15949 to 19345 w W s/cm 2 , 12917 to 17497 w W s/cm 2 , and 47984 to 89419 w W s/cm 2 for E. coli, B. subtilis , yeast, and P. citrinum , respectively. Significantly, the microorganism susceptibilities of E. coli were the highest and P. citrinum were the lowest. In regard to relative humidity effects, it was observed that the microorganism susceptibilities at 80% relative humidity were lower than those found at 50% relative humidity for all 4 types of the evaluated microorganisms.
Preparation and Optical Properties of Novel Transparent Al-Doped-ZnO/Epoxy Nanocomposites

In this paper, preparation and optical properties of novel transparent Al-doped zinc oxide (AZO)/epoxy nanocomposites were reported. First, AZO precursor was synthesized via the homogeneous precipitation method and AZO nanoparticles were obtained by calcination of the precursor at different temperatures. Transparent AZO/epoxy nanocomposites were subsequently prepared from the transparent diglycidyl ether of bisphenol A epoxy resin and the as-prepared AZO nanoparticles via a simple direct dispersion method. Optical properties, namely visible-light transmittance, ultraviolet, and infrared opaqueness, of the AZO/epoxy nanocomposites were studied as a function of the AZO content by using an ultraviolet−visible spectrophotometer and an ultraviolet−visible−nearinfrared spectrophotometer. The results indicated that the nanocomposite with a thickness of about 3.5 mm containing a low AZO content of 0.08 wt % showed an excellent UV-shielding efficiency greater than 85% at ∼360 nm together with a good visible transm.
Immuno-Electron Microscopic Localization of Extracellular Metabolites in Spruce Wood Decayed by Brown-Rot Fungus Postia placenta

Immuno-Electron Microscopic Localization of Extracellular Metabolites in Spruce Wood Decayed by Brown-Rot Fungus Postia placenta By Y.S. Kim)'', B. Goodell and J. Jellison J) Chonnam National University, Dept. of Forest Products, Kwangju, South Korea 2) University of Maine, Wood Science and Technology, Orono, ME 04469, U.S. A. 3) University of Maine, Dept. of Botany and Plant Pathology, Orono, ME 04469, U.S. A.
Relative importance of protons and solution calcium concentration in phosphate rock dissolution by organic acids

Abstract A series of experiments was conducted to quantify the relative contribution of protons and other mechanisms to the dissolution of phosphate rocks (PRs) from six countries in solutions of low-molecular-weight-aliphatic organic acids. The amounts of P and Ca released after 3 d of incubation at 28°C were determined in all the experiments. In the first experiment the solubility of the PRs < 500 μm particle size) in 100 M (25 mL g-1 PR) oxalic, tartaric, and citric acids was compared with that in three mineral acids and four chelating compounds. There were no differences in the amount of P released by the mineral acids, but the organic acids released more P than could be accounted for by protonation. The chelating compounds were the least effective. In the second experiment, 1 g each of Sri Lanka and Togo PRs was incubated with 2.5 mmol of the organic acids using three acid concentration (mM) : acid volume ratios (250:10, 100:25, and 25:100). The amount of P dissolved from the PRs and the amount of ac.
Persistence of heavy metals in river sediments

The objective of this study was to assess heavy metals accumulation and equilibrium phenomena in river sediment, in relation to water quality, and to assess metals lability, analysing whether and how easily heavy metals are available to generic biota. The diffuse gradient in thin film technique was used to assess the effective concentration (C E). The solid–liquid distribution coefficient of the metals labile pool (K dl) was calculated to include it in risk analysis within a more realistic frame. The Esino River was chosen for the case study. The results confirmed the need to determine K d experimentally; values of K d taken from the literature resulted in errors of some orders of magnitude. Metals speciation, environmental conditions, the type and texture of the sediment, features of the water, organic fraction, pH and salinity can all influence the outcome. The results showed that the two main parameters on which K d depends are chemical oxygen demand and specific surface area. C E, which takes into account the contribution of both the water and the labile fraction in the sediment, is a key parameter and may be 5–100×the concentration in the pore water.
Kinetic Analysis of Catalytic Reduction of 4-Nitrophenol by Metallic Nanoparticles Immobilized in Spherical Polyelectrolyte Brushes

We present a study on the catalytic reduction of 4-nitrophenol by sodium borohydride in the presence of metal nanoparticles. The nanoparticles are embedded in spherical polyelectrolyte brushes, which consist of a polystyrene core onto which a dense layer of cationic polyelectrolyte brushes are grafted. The average size of the nanoparticles is approximately 2 nm. The kinetic data obtained by monitoring the reduction of 4-nitrophenol by UV/vis-spectroscopy could be explained in terms of the Langmuir−Hinshelwood model: The borohydride ions transfer a surface-hydrogen species in a reversible manner to the surface. Concomitantly 4-nitrophenol is adsorbed and the rate-determining step consists of the reduction of nitrophenol by the surface-hydrogen species. The apparent reaction rate can therefore be related to the total surface S of the nanoparticles, to the kinetic constant k related to the rate-determining step, and to the adsorption constants KNip and KBH4 of nitrophenol and of borohydride, respectively. In.
Investigation on Room Temperature Multiferroic Bi-Relaxor

Epitaxial biferroic relaxors of formula Pb[(Zr0.53Ti0.47)0.4(Fe0.67W0.33)0.6]O3 (PZTFW) were grown on (La0.18Sr0.82)(Al0.59Ta0.41)O3 (LSAT) by pulsed laser deposition techniques. Magnetic studies were done on as-grown PZTFW/LSAT samples; whereas all electrical characterizations were carried out on conducting lanthanum strontium cobalt oxide ((La,Sr)CoO3)- coated LSAT. X-ray diffraction patterns verify the epitaxial growth of the film. A high dielectric constant, low dielectric loss and a broad relaxor ferroelectric phase transition near room temperature were observed, however, a frequency- dependent, high-temperature; Maxwell-Wagner space charge-based phase transition was also noticed. A large and irreversible magnetization with a sharp cusp in zero-field-cooled (ZFC) magnetization with low ZFC magnetic field implies Heisenberg spin-glass behavior. Slim hysteresis loops below the freezing temperature Tf were observed which become broader at low temperature; these are typical of relaxor ferroelectrics based upon compositional disorder. Ac conductivity suggests almost frequency dependent conductivity below ferroelectric phase transition where as significant contribution of mobile charge carriers at elevated temperature.
Nonrigid Image Registration using 3D Convolutional Neural Network with Application to Brain MR images

Image registration is a vital tool in medical image analysis with a large number of applications assisting the medical experts. Currently, conventional image registration approach with predefined dissimilarity metric and iterative optimization, is widely used. In this thesis, we proposed a method to solve medical image registration problem using a deep learning approach. A convolutional neural network architecture is proposed, named as "RegNet", applied on monomodality image registration problem. The proposed RegNet does not require any dissimilarity metric and is capable of directly estimating the spatial relationship between two images. The training is based on the pseudo-real-world displacement vector field, created by the conventional registration tool and artificial deformation simulation, resembling a deformation similar with the real-world deformation case. Multi-stage framework is also implemented to increase the capture range of RegNet. This thesis evaluates the performance of "RegNet" for an intrasubject magnetic resonance brain images registration problem.
Investigation of Further Improvement of Platinum Catalyst Durability with Highly Graphitized Carbon Nanotubes Support

The highly graphitized multiwalled carbon nanotubes (HG-MWCNT) were obtained by heat treatment at 2800 °C upon the as-obtained chemically vapor deposited multiwalled carbon nanotubes (CVD−MWCNT). The graphitization behavior was studied by X-ray diffraction and Raman spectroscopy. The results indicated that the obtained HG-MWCNT had a high degree of graphitization (95.3%), while it was only 39.5% for the as-obtained CVD−MWCNT. Electrochemical investigation suggested that the HG-MWCNT had a lower corrosion rate than the original MWCNT, which can be attributed to the less surface defects on the HG-MWCNT with the increase of the graphitization degree. The durability of the corresponding Pt/CNT catalyst was discussed. The results revealed that Pt/HG-MWCNT using the highly graphitized carbon nanotubes as the supporting material had a higher electrochemical stability, which is due to the lower corrosion rate of HG-MWCNT and the stronger interaction between metal and carbon support.
Electron Raman Scattering in Semiconductor Quantum Wells

Differential-cross-section for a type of electronic Raman-scattering process in a semiconductor quantum-well heterostructure is calculated considering inter-valley transitions between the system of sub-bands provided by electron confinement. The intermediate states consist of virtual electron–hole pairs belonging to sub-bands from the conduction and valence bands respectively. The T = 0 K case is assumed and transitions with the participation of phonons are not included in the analysis. The quantum-well is modeled with infinite potential barriers at the interfaces and the effective-mass-approximation is utilized. The dependence of the cross-section with respect to the incident and emitted photon frequencies is analyzed for arbitrary polarization of the secondary radiation field. Singularities in the emission spectra as well as the step-like character of the emission and excitation spectra are predicted. Numerical results and estimations of the process quantum-efficiency for the case of a GaAs/AlxGa1−xAs heterostructure are reported. Unter Berucksichtigung der Intervalley-Ubergange zwischen dem System der durch das Elektronenconfinement erzeugten Subbander wird der differentielle Wirkungsquerschnitt fur einen Typ des elektronischen Raman-Streuprozesses in einer Halbleiterquantenwellheterostruktur berechnet. Die Zwischenzustande bestehen aus virtuellen Elektronen–Lochpaaren, die zu Subbandern aus dem Leitungs- bzw. Valenzband gehoren. Es wird der Fall T = 0 K angenommen und Ubergange unter Teilnahme von Phononen werden in die Analyse nicht eingeschlossen. Das Quantenwell wird mit unendlichen Potentialbarrieren an den Grenzflachen modelliert und die Effektiv-Massen-Naherung benutzt. Die Abhangigkeit des Wirkungsquerschnitts bezuglich der Frequenzen einfallender und emittierter Photonen wird fur beliebige Polarisation des Sekundarstrahlungsfelds analysiert. Singularitaten in den Emissionsspektren sowie der Stufencharakter der Emissions- und Anregungsspektren werden vorhergesagt. Numerische Ergebnisse und Berechnungen der Prozes-quantenausbeute fur den Fall einer GaAs/AlxGa1−xAs-Heterostruktur werden angegeben.
Low-Temperature LPCVD of Polycrystalline GexSi1-x Films with High Germanium Content

A study of low-pressure chemical vapor deposition (LPCVD) of GexSi1-��x (x<0.65) films was carried out. The films were deposited on thermally oxidized silicon wafers at deposition temperatures of 430-��480Â°C. Pure GeH4 and SiH4 (or Si2H6) gas sources were used. It has been found that the reactive sticking probability ratio between GeH4 and SiH4 varies between 11 and 3.5, depending on both the deposition temperature and film composition. An increase of germanium content from 40 to 60 atom % caused a sharp increase of deposition rate. The polycrystalline layers mainly contained (110)- and (111)-oriented grains. The (111)-oriented grains were overgrown by the (110)-oriented grains at 430Â°C after a film thickness of about 100 nm. Reducing the total pressure below 10 Pa led to a dominance of (111)-oriented grains. A relative GeH4 depletion in the downstream direction influenced both the composition and crystallinity of the layers, and the deposition rate. To minimize the depletion effect, Si2H6 has been used instead of SiH4. No improvement has been obtained but the depletion from Si2H6 occurred instead of the depletion from GeH4. A proper mixture of SiH4, Si2H6, and GeH4 can be suggested to compensate the depletion effects.
Synthesis and characterization of silver nanoparticle-multiwalled carbon nanotube composites

Multiwalled carbon nanotubes (MWCNTs) grown by spray pyrolysis have been decorated with silver nanoparticles prepared via the silver mirror reaction. Good dispersion of silver nanostructures was obtained on the surface of MWCNTs, resulting in an efficient and simple wet chemistry method for increasing the reactivity of the carbon nanotubes surfaces. High-resolution transmission electron microscopy showed the orientations of the crystallography planes of the anchored silver nanoparticles and revealed their size distribution. Raman spectroscopy results confirm that the composite material preserves the integrity of the MWCNTs. Scanning electron microscopy, X-ray diffraction, and X-ray photoelectron spectroscopy were also employed for sample characterization.
Sediment formation by Brownian dynamics simulation: Effect of colloidal and hydrodynamic interactions on the sediment structure

The formation of a gel‐like sediment by a process of irreversible single‐particle accretion has been simulated in three dimensions by the computational technique of Brownian dynamics. The model incorporates hydrodynamic interactions between spherical particles at the level of the Rotne–Prager approximation, and colloidal interactions are described in terms of the Derjaguin–Landau–Verwey–Overbeek (DLVO) pair potential of mean force for electrostatically stabilized particles. The density and structure of simulated sediments have been determined as a function of ionic strength and sedimenting field strength. Depending on the conditions, sediment volume fractions range from 0.09 to 0.33. Colloidal forces can significantly affect the short‐range structure of low‐density diffusion‐controlled sediments. Sediment density increases strongly with increasing field strength, and sediment structures as measured by the particle pair distribution function become more liquid‐like as the volume fraction increases. Hydrody.
The accumulation and distribution of pp′DDT and related compounds in an apple orchard .I. residues in the soil

Soils from an orchard sprayed annually (1953-1969) with technical DDT (77% pp′DDT and 22 % pp′DDT) were analysed for residues from 1964 until 1969. The amount of DDT found after 17 years was 21 %pp′DDTout of 27.1 kg/ha applied, and 7 % of pp′DDT out of 7.6 kg/ha. The vertical distribution of residues (pp′DDT, pp′DDE, pp′TDE and pp′DDT) showed a linear relationship between log amount and depth, with approximately 80% in the top 10 cm of soil. At depths from 50 to 210 cm, residue values were too small to be determined (i.e. < 1 ng/g dry wt). The surface distribution in the orchard showed a systematic pattern of circular areas of residues, with maximum values centred at each trunk (7.5 μg/g) and decreasing rapidly to each alley (1.9 ug/g). The levels of pp′DDT had reached a steady state (3-4 kg/ha) and the half-life time was calculated as 3.0 j′ears. pp′DDE (1.8 kg/ha) was the main metabolite of pp′DDT. Small amounts of pp′TDE were also found, pp′DDT was less persistent than pp′DDT, with a half-life time of 1.5 years.
Radiolytic Radiation Damage of Sodalite

“In situ” electron irradiation of sodalite in the transmission electron microscope (TEM) results in formation of radiolytic damage in the form of chlorine ion voids and chlorine gas bubbles. The chlorine ion-voids are identical with metallic sodium particles. The damaging process is discussed in terms of point defects and radiation induced voidage. The latter is confined to the chlorine ion sublattice. „In situ”-Bestrahlung von Sodalith im Transmissions-Elektronenmikroskop erzeugt radiolytisch Chlorionen-Locher und Chlorgasblasen. Die Chlorionen-Locher sind identisch mit Partikeln von metallischem Natrium. Der Schadigungsprozes wird diskutiert auf der Grundlage von Gitterleerstellen und strahlungsinduzierter Locherbildung, die auf das Chlorionen-Untergitter beschrankt ist.
A molecular mechanisms-based biophysical model for two-phase cell spreading

Cell spreading on an extracellular matrix is crucial for many biological functions and processes. By accounting for the molecular mechanisms of actin polymerization and integrin binding between the cell and the extracellular matrix, we here propose a biophysical model to predict the time-dependent growth rate of cell spreading. A general power-law is derived to predict the increasing contact radius of the cell with time and it is valid for almost all types of cells. With focus on the geometrical and biological characteristics, the results of this model agree well with relevant experimental measurements.
Density functional theory and quantum similarity

Quantum molecular similarity (QMS), for which the first measures were introduced by Carbo in the early 1980s, has been shown to be an important concept when comparing properties and reactivity of different, albeit mostly related, molecules. In this article we investigate how various subfields of Density Functional Theory (DFT) contribute in their own way to the evaluation and the understanding of QMS, reflecting the combined interest of our group in both domains in recent years. The contribution of computational DFT is easy to pinpoint, as DFT can now be used in the evaluation of electron densities of ever-increasing quality. When establishing a link between the fundamental(s) of DFT and QMS the role of the shape function turns out to be predominant and an extension of Mezey's Holographic Electron Density Theorem for ρ(r) to the shape function σ(r) is presented. On this basis, similarity in shape is the fundamental issue to be looked at, both globally and locally. As an application, global and local similarity measures were evaluated using the Hirshfeld partitioning technique for the two enantiomers of CHFClBr, giving numerical evidence for the Holographic Electron Density Theorem. As an application of conceptual DFT, similarity indices constructed via DFT based local reactivity descriptors (e.g., local softness) are used to probe the “similarity of reactivity” of a series of peptide isosteres. The use of the autocorrelation function for condensed indices turns out to be a valuable technique to circumvent the orientation-translation dependence of similarity indices. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
In situ Monitoring of Coke Deposits during Coking and Regeneration of Solid Catalysts by Electrical Impedance‐based Sensors

The activity of solid catalysts is often substantially reduced by the formation of coke. The in situ monitoring of the coke load of catalyst particles could therefore be a controlling instrument of high value. Such sensors could be useful to measure the axial coke profile in a fixed bed reactor, both during coke formation and regeneration by coke burn-off. As a contribution to the development of such sensors, single particles of an alumina oxide catalyst were used as a model system. The particles were electrically contacted and characterized by electrical impedance spectroscopy. The coke formation/burn-off and the impedance were simultaneously measured in a magnetic suspension balance. A clear relationship between the coke loading and the respective electrical impedance signal could be observed, both during coke formation and during the regeneration by coke burn-off. Kinetic studies were conducted to verify the influence of mass transfer limitations on the impedance signal.
Reaction of toluene with soil organic matter

Abstract Toluene and a peat soil (93% organic matter content) were used to investigate time‐dependence of isotherm nonlinearity and to gain a better understanding of sorption mechanisms of organic chemicals in soil organic matter (SOM). Isotherms were constructed using batch mixing technique at a series of contact time intervals. Toluene analysis was performed using liquid scintillation counting and sorption data were fitted with the Freundlich model (S = KFCN, where S and C are sorbed and solution concentrations, respectively, KF and N are constants). Isotherms at all contact times were nonlinear (N = 0.84–0.93), indicating a distribution of site energies in SOM. The KF values increased (from 54 to 75) with contact time. Nonlinearity also increased (i.e., N decreased) with increasing contact time, suggesting that energetic sites and condensed domains were relatively concentrated within the SOM matrix. These results are consistent with dual‐mode model of sorption in SOM proposed earlier. In this model bot.
High-Field 17O MAS NMR Investigation of Phosphonic Acid Monolayers on Titania

High-field 17O MAS NMR was used to investigate the binding of self-assembled monolayers of 17O-enriched phosphonic acids deposited on a titania anatase support. The spectra were recorded at two different magnetic fields (9.4 and 17.6 T), to improve the reliability of the simulations of the different resonances. The spectra recorded at 17.6 T offer an excellent resolution between the different oxygen sites, P═O, P−O−H, and P−O−Ti, thus greatly facilitating their quantification. The data reported here give direct evidence of the extensive formation of Ti−O−P bonds in the surface modification of titania by phosphonic acids. The presence of residual P═O and P−O−H sites indicates the presence of several different binding modes in phosphonic acid monolayers. The chemical shift of P−O−Ti sites is consistent with bridging (as opposed to chelating) modes.