Miracle-dz/UniFAR-FTUs huggingface dataset:
Modeling The Atomic And Electronic Structure Of Metal-Metal, Metal-Semiconductor And Semiconductor-Oxide Interfaces

Hegde, Ganesh K. Ph.D., Purdue University, December 2013. Modeling the Atomic and Electronic Structure of Metal-Metal, Metal-Semiconductor and SemiconductorOxide Interfaces. Major Professor: Gerhard Klimeck. The continuous downward scaling of electronic devices has renewed attention on the importance of the role of material interfaces in the functioning of key components in electronic technology in recent times. It has also brought into focus the utility of atomistic modeling in providing insights from a materials design perspective. In this thesis, a combination of Semi Empirical Tight-Binding (TB), first-principles Density Functional Theory and Reactive Molecular Dynamics (MD) modeling is used to study aspects of the electronic and atomic structure of three such ’canonical’ material interfaces Metal-Metal, Metal-Semiconductor and Semiconductor oxide interfaces. An important contribution of this thesis is the development of a novel TB model of the electronic structure of industrially relevant metals such as Cu, Ag, Au, Al. The model has been validated for accuracy and transferability against DFT calculations and has been integrated into the industry standard Nano Electronic MOdeling Tool 5 (NEMO5) simulator. In this thesis, the model has been used to provide insight into the role of quantum mechanical confinement, grain orientation in the conductivity degradation of polycrystalline Cu interconnects. The use of homogeneous compressive strain in improving the conductivity of copper has also been studied using this model. The impact of interface chemistry on the electronic structure of Cu-Si interfaces has been investigated using Reactive MD and DFT transport calculations. Strong Fermi Level Pinning (FLP) is seen at these interfaces independent of doping concentrations providing theoretical support for the Metal-Induced Gap States (MIGS) model in describing FLP at Metal-Si interfaces.
Oxidative coupling of various aromatic phenols and anilines in water using a laccase from Trametes villosa and insights into the ‘PEG effect’

BACKGROUND: Studies with peroxidases (EC 1.11.1.7) have demonstrated extended lifetimes for conversion of phenolics into insoluble polymers in the presence of polyethylene glycol (PEG). Yet the mechanism of this ‘PEG effect’ has eluded investigators. The effectiveness of a laccase (EC 1.10.3.2) with PEGs of various average molar masses on the conversion of phenol, o-, m-, p-cresols, aniline, o-, m-, and p-toluidines was investigated. This structure-activity comparison, with and without the additive, could provide further insight into the ‘PEG effect’. RESULTS: The ‘PEG effect’ was observed only with the cresols and only with PEGs of average molar mass ≥ 1450. Other additives capable of H-bonding, such as polyvinylpyrrolidone, had similar results. When a ‘PEG effect’ was observed there was a linear relationship between the amount of additive used and the amount incorporated into the precipitate, suggesting a strong interaction between products and PEG, which was confirmed by nuclear magnetic resonance spectroscopy. Optimum pH was not affected by the quantity or molar mass of the PEG added. CONCLUSION: PEG only enhances the laccase-catalyzed oxidative coupling of certain substrates implying a product-additive relationship that may be related to the functionality and substituent positioning of the substrate. Copyright © 2011 Society of Chemical Industry
EFFECT OF TOMATO POMACE POWDER ON THE PHYSICOCHEMICAL PROPERTIES OF FLAT BREAD (BARBARI BREAD)

Some hydrocolloids have been used to improve the quality of dough and bread. Tomato pomace is a good and cheap source of hydrocolloids and lysine (the limiting amino acid in cereals); hence, it has the potential to be used in bread making. In this study, tomato pomace powder was added to flat bread (Barbari bread) recipe at five levels of 0, 1, 3, 5 and 7% (w/w flour basis). Consequently, the following changes were observed: increase in dough water absorption, reduction in dough arrival, development and stability times and increase in dough softening after 5 and 12 min. The breads had higher moisture content, softer texture and delayed staling when stored for 24–96 h at 25C. However, when tomato pomace powder was used >5%, the color and taste of bread were affected adversely. Such effects were improved when tomato pomace powder was bleached with H2O2. PRACTICAL APPLICATIONS This research would have potential applications to the bakery industry in order to improve the quality of bread and to delay staling. It also introduces new application for tomato pomace, as a by-product of tomato paste and juice factories to be used as a bread improver and an anti-staling agent.
In vitro somatic embryogenesis and regeneration from epicotyl segments of Rough lemon (Citrus jambhiri Lush.)

Rough lemon (Citrus jambhiri Lush.) is an important rootstock for a number of citrus fruit crops including lemons, oranges, grape fruits, kinnows and mandarins. The objective of this study was to develop an efficient protocol for in vitro embryogenic callus induction and regeneration of rough lemon (Citrus jambhiri Lush.). Epicotyl segments excised from in vitro raised seedlings were used as explants. Different growth regulators media were tried to produce somatic embryoes from epicotyls segments of rough lemon. Only MS medium supplemented with 2,4-D1.0mg/litre + BAP1.0 mg/litre produces early and highest percentage of callus with formation of somatic embryoes. Among different somatic callus regeneration media, MS medium fortified with NAA0.5mg/litre, BAP3.0 mg/litre and kinetin1.0mg/litre having good regeneration potential with minimum number of days taken for regeneration, highest number of shoots and shoot length. Rooting of regenerated shoots was highest in MS supplemented with NAA1.0mg/litre and IBA1.0 mg/litre- with minimum number of days taken to rooting, highest roots and root length. The plantlets were successfully acclimatized in different potting mixtures and highest survival rate (96.45%) was achieved in potting mixture containing garden soil+ sand+ vermiculite (1:1:1).
Critical charge for the direct initiation of detonation in gaseous fuel-air mixtures

This paper describes the results of measurements of the critical initiation energy for hydrogen-air mixtures performed in a large-scale facility at Sandia National Laboratories. These results for hydrogen-air mixtures, in conjunction with earlier measurements carried out on a smaller scale by Elsworth and together with Elsworth's measurements covering a range of other fuels, are used to assess the accuracy of existing phenomenological models. A comprehensive review of the theoretical models used to predict the critical initiation energy of unconfined detonation in reactive mixtures is presented as well. Three initiation energy models, namely, the surface energy model of Lee, the cell energy model of Vasiliev and Grigoriev, and the detonation kernel model of Ramamurthi and Lee are found to correlate well with the experimental critical charge data for hydrogen-air, ethane-air, propane-air and butane-air mixtures. For ethylene-air mixtures, none of the existing models predict the whole range of initiation energy data. From examination of the hydrogen-air data, the calculated explosion length R/sub 0/, for critical conditions is of the order of R/sub 0/ approx. =1.5 d/sub c/, where d/sub c/ is the critical tube diameter. This is compatible with the reinitiation distance of approx.2 d/sub c/ for the critical tube situation observedmore » by Ungut, et al. The correlation R/sub 0/ approx. =1.5 d/sub c/ provides a better estimate of the critical initiation energy than can be obtained from direct measurements which are influenced by the characteristics of the initiation source. 46 refs., 3 figs., 3 tabs. « less
Use of chlorine dioxide, chloramines, and short‐term free chlorination as alternative disinfectants

To limit the formation of trihalomethanes and to attain adequate disinfection in the distribution system, the Louisville Water Company investigated several disinfection processes using chlorine dioxide, chlorine dioxide and chloramines, and free chlorination-chloramination. From its study the utility concluded that the most effective process incorporates the use of a powerful disinfectant for the primary disinfection step, followed by a persistent secondary disinfectant that is carried into the distribution system.
X-ray investigations on the crystallinity of cellulose

A survey is given of the results obtained in an attempt to determine the degree of crystallinity of cellulose fibers from quantitative X-ray investigations. Figures are listed for various native and regenerated fibers and of products obtained from them upon mechanical desintegration, acid hydrolysis and mercerization. Es wird eine Zusammenstellung der Ergebnisse eines Vorsuches zur Bestimmung des Kristallisationsgrades von Cellulosefasern aus quantitativen Untersuchungen mit Rontgenstrahlen gegeben. Zahlenwerte fur verschiedene naturliche und regenerierte Fasern sowie fur daraus durch mechanische Einwirkung, Saurebad und Mercerisierung erhaltene Produkte sind zusammengetragen.
Selective Separation of Scandium(III) and Yttrium(III) from other Rare Earth Elements using Cyanex302 as an Extractant

Abstract Liquid‐liquid extraction and selective separation of scandium(III) and yttrium(III) with Cyanex302 (bis(2,4,4‐trimethylpentyl)monothiophosphinic acid) has been carried out by controlling the aqueous phase pH. Scandium(III) and yttrium(III) were completely recovered from the organic phase using 5.0 M and 4.0 M nitric acid respectively and determined spectrophotometrically as their complexes with Arsenazo(III). The influence of extractant concentration, equilibration time, nature of diluents, stripping agents, and diverse ions on the extraction of scandium(III) and yttrium(III) was investigated. The extractability of scandium(III), yttrium(III), and other rare earth elements was exploited for sequential separation of scandium(III)‐yttrium(III)‐lanthanum(III) and other rare earth elements viz. lanthanum(III), cerium(IV), praseodymium(III), neodymium(III), gadolinium(III), dysprosium(III), and ytterbium(III) in binary mixtures. The method presented is simple and rapid for isolation of scandium(III) and yttrium(III) from associated elements and has been successfully applied for their selective separation from complex matrices of USGS standard soil GXR‐2 and Japanese standard stream sediment sample Jsd‐3.
Novel Two-Dimensional Silica Monolayers with Tetrahedral and Octahedral Configurations

Freestanding and well-ordered two-dimensional (2D) silica monolayers with tetrahedral (T-silica) and octahedral (O-silica) building blocks are found to be stable by first-principles calculations. T-silica is formed by corner-sharing SiO4 tetrahedrons in a rectangular network, and O-silica consists of edge-sharing SiO6 octahedrons. Moreover, the insulating O-silica is the strongest silica monolayer, and can therefore act as a supporting substrate for nanostructures in sensing and catalytic applications. Nanoribbons of T-silica are metallic, while those of O-silica have band gaps regardless of the chirality and width. We find the interaction of O-silica with graphene to be weak, suggesting the possibility of its use as a monolayer dielectric material for graphene-based devices. Considering that the sixfold-coordinated silica exists at high pressure in the bulk phase, the prediction of a small energy difference of O-silica with the synthesized silica bilayer, together with the thermal stability at 1000 K, su.
Electroactive Polymer Films Formed from the Schiff Base Product of 1,8-Diaminonaphthalene and Dehydroacetic Acid. I. Preparation and Characterization

We report on the preliminary synthesis and characterization of an electroactive, conducting polymer that should readily bind metal cation. Anodic polymerization of the Schiff base resulting from the condensation reaction between 1,8-diaminonaphthalene and dehydroacetic acid, 8-(3-acetylimino-6-methyl-2,4-dioxopyran)-1-aminonaphthalene, on platinum electrode in acetonitrile was found to yield thin, electroactive polymeric films. The films were found electroactive in acetonitrile and aqueous sulfuric acid solution and the electroacity is attributed to the electron transformation of the amino/imine sites in the polymer as in aromatic amine polymers. Electrochemical studies of electron-transfer reactions on the polymer-covered platinum electrodes indicated that the polymer films are highly porous and semiconducting.
Time-dependent control of phase and morphology transformation of porous ZnO hollow microspheres by a facile one-step solution route

Porous ZnO hollow microspheres with a ZnO crystalline phase of PDF # 21-1486 have been prepared by a simple one-step solution route using the trisodium citrate as a shape-directing agent. FESEM, FT-IR, TEM and XRD were used to characterize the samples. Series of experiments showed the reaction time has a prominent impact on the phase and morphology transformation. At a point of the controlling growth time, porous ZnO hollow microspheres with average diameter of 2–3 μm and hole-opening diameter of ∼0.5 μm were obtained which exhibited a high surface area (117.36 m2 g−1) and a large pore volume (0.50 cm3 g−1). On the basis of experiment results, a possible growth mechanism of as-synthesized porous ZnO hollow microspheres was concluded to be a two-step process: the zinc citrate complexion was preferentially formed, and then the dissolution of zinc citrate complexion and the formation of ZnO crystal occurred simultaneously, which associated with the special role of the citrate anion on oriented growth.
Simple estimation of breadmaking quality of wheat flour by modified expansion test under reduced pressure.

国内のパン用小麦の育種選抜に利用するための製パン性(比容積)の簡易推定法として真空生地膨脹量測定法(改良法)の有効性について検討した結果,本法により,比容積を高精度(相関係数0.849)で比較的簡便に評価できることが判明した. 本法の相関係数は,従来法のタンパク質含量,SV値による評価法の相関係数より片側検定1%危険率で有意に高い値であった. この測定法により,育種初期世代で製パン性(比容積)の高精度の評価が可能になると期待される.
DOC leaching from a coniferous forest floor: modeling a manipulation experiment

The DyDOC model simulates the C dynamics of forest soils, including the production and transport of dissolved organic matter (DOM), on the basis of soil hydrology, metabolic processes, and sorption reactions. The model recognizes three main pools of soil C: litter, substrate (an intermediate transformation product), and humic substances. The model was used to simulate the behavior of C in the 0 horizon of soil under a Norway spruce stand at Asa, Sweden, that had been subjected to experimental manipulations (addition and removal) of above-ground litter inputs and to removal of the Oi and Oe layers. Initially, the model was calibrated using results for the control plots and was able to reproduce the observed total soil C pool and C-14 content, DOC flux and DO C-14 content, and the pool of litter C, together with the assumed content of C in humic substances (20% of the total soil C), and the assumed distribution of DOC between hydrophilic and hydrophobic fractions. The constant describing DOC exchange between micro- and macropores was estimated from short-term variations in DOC concentration. When the calibrated model was used to predict the effects of litter and soil manipulations, it underestimated the additional DOC export (up to 33%) caused by litter addition, and underestimated the 22% reduction in DOC export caused by litter withdrawal. Therefore, an additional metabolic process, the direct conversion of litter to DOC, was added to the model. The addition of this process permitted reasonably accurate simulation of the results of the manipulation experiments, without affecting the goodness-of-fit in the model calibration. The results suggest that, under normal conditions, DOC exported from the Asa forest floor is a mixture of compounds derived from soil C pools with a range of residence times. Approximately equal amounts come from the litter pool (turnover time 4.6 yr), the substrate pool (26 yr), and the humic-substances pool (36 yr). (Less)
Characterization of Pumice-Supported Ag–Pd and Cu–Pd Bimetallic Catalysts by X-Ray Photoelectron Spectroscopy and X-Ray Diffraction☆

Bimetallic Ag–Pd and Cu–Pd catalysts supported on pumice have been prepared in order to be used in the selective hydrogenation of dienes. The catalysts were obtained by the classical impregnation method and in the case of the Cu–Pd system also by organometallic precursors. They were analysed by X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). XPS allowed us to determine the surface distribution and chemical state of the two elements; XRD yielded the lattice parameters and allowed us to establish the possible formation of alloys. The two bimetallic systems behave differently. In the case of the Ag-Pd catalysts, Pd particles covered by silver atoms along with highly dispersed monometallic Ag particles interacting with the support were formed, without evidence of alloy formation. The possibility of a layer of silver segregated over the palladium particles would explain the Ag 3dbinding energy shifts and also the differences between the overall and the surface Ag/Pd atomic ratios. Evidence of alloy formation was found for the Cu–Pd system obtained by impregnation. Analogously, alloy formation was detected in the organometallic samples reduced at higher temperature. An investigation of the oxidation behaviour of the Cu–Pd catalysts revealed a superior oxidation resistance of the alloyed particles. The differences between the Ag–Pd and Cu–Pd systems are discussed in terms of interaction with the support.
Diffusion-Recombination Determines Collected Current and Voltage in Polymer:Fullerene Solar Cells

The basic operating mechanisms of organic bulk-heterojunction cells comprising poly(3-hexylthiophene (P3HT): [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) blends are examined based on the selection of diverse materials as cathode contact. The use of both highly and poorly efficient cathodes in combination with impedance spectroscopy allows for a clear-cut separation of the physical mechanisms occurring within the active layer bulk from those taking place at the organic blend-contact interface. The system under study uses either Ca or CaO as the efficient and blocking contact, respectively. The impedance analysis demonstrates that charge carriers (electrons) move by diffusion within extended quasi-neutral regions, so that the cell operation is governed by the kinetic competition between charge transport toward the outer contacts and loss by recombination. It is also observed that contacts contribute with an additional, non-negligible, series resistance that accounts for the electron extraction process.
Cesium and Strontium Incorporation into Uranophane, Ca[(UO2)(SiO3OH)]2.5H2O

The uranyl silicate solid uranophane, Ca[(UO2)(SiO3OH)]2·5H2O, is likely an important secondary solid that forms in the alteration of spent nuclear fuel. This 1:1 U(VI)-silicate structure may serve as a host for the incorporation of fission products such as l37Cs or 90Sr by substitution of Ca2+ in interlayer spaces in the solid. We have investigated this possibility by synthesizing 1:1 U(VI)-silicate solids where the Ca2+ is completely or partially replaced by either Sr2+ or Cs+. The solids obtained have been characterized by x-ray powder diffraction (XRD), scanning electron microscopy (SEM), and elemental analysis. We observe that the Sr2+ analog of uranophane yields a diffractogram that resembles the XRD pattern obtained for synthetic uranophane, although the morphology of the solid is different from uranophane. Conversely, substitution of Cs+for Ca2+ in the synthesis of the 1:1 uranyl-silicate solid yields a very different diffractogram but solid phase morphology similar to uranophane. When Ca2+ is partially replaced in the synthesis, the diffractograms appear to be similar to uranophane for both the Sr2+ and Cs+ systems, but SEM indicates that a mixture of solid phases are formed. We describe and summarize our results, and propose additional studies to address the question of whether these cations are incorporated into the uranophane solid.
Advanced oxidation processes of problematic toxin and water contaminants: Cylindrospermopsin, iopamidol, 4-methyl cyclohexane methanol and propylene glycol phenyl ether

ion is not feasible because localized carbon centered radicals do not absorb wavelength within the range of our detection system. With this in mind, SCNcompetition kinetics were employed for determination of the overall bimolecular rate constant for •OH and MCHM. The competition kinetics was obtained by monitoring a characteristic absorption of (SCN)2-• at 470 nm as described earlier. A decrease in the absorbance of (SCN)2-• at 472 nm is observed with increasing MCHM added in the
Solid state gas sensors

The detection and monitoring of gases with solid state sensors has become a well established practice. Three major types of solid state gas sensor are already in widespread use and a number of other designs currently in development may have the potential for commercial exploitation in the future. The established sensor types are reviewed here and a brief description is given of some of the emergent technologies.
Evaluation and compilation of fission product yields 1993

This document is the latest in a series of compilations of fission yield data. Fission yield measurements reported in the open literature and calculated charge distributions have been used to produce a recommended set of yields for the fission products. The original data with reference sources, and the recommended yields axe presented in tabular form. These include many nuclides which fission by neutrons at several energies. These energies include thermal energies (T), fission spectrum energies (F), 14 meV High Energy (H or HE), and spontaneous fission (S), in six sets of ten each. Set A includes U235T, U235F, U235HE, U238F, U238HE, Pu239T, Pu239F, Pu241T, U233T, Th232F. Set B includes U233F, U233HE, U236F, Pu239H, Pu240F, Pu241F, Pu242F, Th232H, Np237F, Cf252S. Set C includes U234F, U237F, Pu240H, U234HE, U236HE, Pu238F, Am241F, Am243F, Np238F, Cm242F. Set D includes Th227T, Th229T, Pa231F, Am241T, Am241H, Am242MT, Cm245T, Cf249T, Cf251T, Es254T. Set E includes Cf250S, Cm244S, Cm248S, Es253S, Fm254S, Fm255T, Fm256S, Np237H, U232T, U238S. Set F includes Cm243T, Cm246S, Cm243F, Cm244F, Cm246F, Cm248F, Pu242H, Np237T, Pu240T, and Pu242T to complete fission product yield evaluations for 60 fissioning systems in all. This report also serves as the primary documentation for the second evaluation of yields in ENDF/B-VImore » released in 1993. « less
Bioleaching of some Rare Earth Elements from Egyptian Monazite using Aspergillus ficuum and Pseudomonas aeruginosa

Aspergillus ficuum and Pseudomonas aeruginosa exhibit good potential in generating varieties of organic acids effective for bioleaching some rare earth elements (REEs) from Egyptian monazite (purity 97 %) and (thorium-uranium) concentrate. Batch experiments are performed to compare the bioleaching efficiencies of the one and 2-step bioleaching processes. The highest percentages of bioleached REEs from monazite and (Th-U) concentrate directly by A. ficuum are found to be 75.4, 63.8 % at a pulp density 0.6, 1.2 % (w/v), respectively, after 9 days of incubation at 30 °C and 63.5, 52.6 % by P. aeruginosa after 8 days of incubation at 35 °C using a shaking incubator at 175 rpm. It is also found that 14.3 and 1.4 g/l of citric and oxalic acid, respectively, are produced by A. ficuum , while 6.3 g/l of 2-ketogluconic acid is produced by P. aeruginosa . The highest percentages of chemical leaching of REEs from 0.6 % monazite using citric acid 14.3 g/l, oxalic acid 1.4 g/l, citric/oxalic acids 15.7 g/l and 2- ketogluconic acid 6.3 g/l after 24 h are 55.7, 26.0, 58.8 and 45.6 %, respectively . This work addresses the area of beneficiation of the used mineral to solubilize REEs through the biotechnological route in Egypt, where the bioleaching method is more effective than the chemical one using organic acids. doi: 10.14456/WJST.2014. 85