Miracle-dz/UniFAR-FTUs huggingface dataset:
A Variable-Work-Function Polycrystalline- Si -xGex Gate Material for Submicrometer CMOS Technologies

P + polycrystalline silicon-germanium (poly- Si, - ,Ge,) is an attractive alternative to polycrystalline silicon (poly-Si) for the gate material in submicrometer CMOS tech- nologies. The work function of P+ poly-Si,- $ex decreases with increasing Ge content, by more than 0.3 V from 0 to 60%. This allows the trade-off between the PMOS and NMOS chan- nel-doping designs to be adjusted by varying the Ge content in a single P+ gate material. PMOS and NMOS surface-channel devices may be simultaneously realized by using this reduced- work-function gate material. Lower gate sheet resistances can be achieved using lighter anneals in a P+ poly-Si,-,Ge, gate CMOS technology, since significantly lower temperatures are sufficient to activate boron implanted into Si,- $ex films com- pared to Si films. Poly-Si,-,Ge, films with Ge mole fractions up to 0.6 were found to be completely compatible with silicon VLSI fabrication processes, and their use as the gate material does not introduce significant additional process complexity.
Leaching of nutrients and major ions from an arable field with an unfertilized fallow as infield buffer zone

Abstract Leaching of nutrients and major ions from a tile-drained arable field was evaluated over a 25-year period (1980–2005). The soil, classified as a Gleyic Cambisol, received moderate applications of fertilizers. During later years the soil was more frequently under ley, and since 2002, an area of ravine (29% of the total field) has been managed as a permanent fallow with annual cutting without removing the grass material. A decrease in the concentration of nitrate nitrogen (NO3−N) in the drainwater was estimated in 1980–2005, based on non-parametric tests on concentrations flow-normalized with a robust fitting curve procedure. The average concentration of soluble reactive phosphorus after pre-filtration (RPf) of 0.030 mg l−l corresponded to a calculated degree of phosphorus saturation (DPS) of 6% in acid extract of ammonium lactate from the topsoil. Between 1995 and 2005, concentrations of suspended solids (SS), RP and total organic carbon (TOC) decreased significantly in the drainage water from the entire field. Throughout the entire period, there was a negative net accumulation of the major ions to the soil. The order of decrease in relative terms was calcium (Ca2+)>magnesium (Mg2+)>sulphate (SO4 2−)>chloride (Cl−)>potassium (K+). In addition, the soil phosphorus (P) balance was negative. A significant reduction in ion concentrations in the drainwater, including sodium (Na+) and hydrogen carbonate HCO3 −, was estimated. The order of reduction in relative terms was: SO4 2−>Mg2+>Ca2+>HCO3 −>Cl−>NO3 −>Na+>HPO4. Altogether these trends were equal to approximately 0.1 mmolc l−1. yr−1 of positively and negatively charged ions. Based on measured concentrations, decreasing trends in SO4 2− and Ca2+ were also observed in the shallow groundwater (3.6 m below the soil surface), while K+, Na+ and HCO3 − tended to increase. Trends of cations in deeper groundwater (5.8 m below the soil surface) were in some cases the opposite of the trends in the drainwater.
Synthesis and characterization of novel polyimides with 2,2‐bis[4(4‐aminophenoxy)phenyl]phthalein‐3′,5′‐bis(trifluoromethyl)anilide

2,2-Bis[4(4-aminophenoxy)phenyl]phthalein-3′,5′-bis(trifluoromethyl)anilide (6FADAP), containing fluorine and phthalimide moieties, was synthesized via the Williamson ether condensation reaction from 1-chloro-4-nitrobenzene and phenolphthalein-3′,5′-bis(trifluoromethyl)anilide, which was followed by hydrogenation. Monomers such as 2,2-bis[4(4-aminophenoxy)phenyl]phthalein-anilide containing phthalimide groups and 2,2-bis[4(4-aminophenoxy)phenyl]phthalein containing only phthalein moieties were also synthesized for comparison. The monomers were first characterized by Fourier transform infrared (FTIR), 1H NMR, 19F NMR, elemental analysis, and titration and were then used to prepare polyimides with 2,2-bis(3,4-dicarboxyphenyl)hexafluoropropane dianhydride. The polyimides were designed to have molecular weights of 20,000 g/mol via off-stoichiometry and were characterized by FTIR, NMR, gel permeation chromatography (GPC), differential scanning calorimetry, and thermogravimetric analysis. Their solubility, water absorption, dielectric constant, and refractive index were also evaluated. The polyimides prepared with 6FADAP, containing fluorine and phthalimide moieties, had excellent solubility in N-methylpyrrolidinone, N,N-dimethylacetamide, tetrahydrofuran, CHCl3, tetrachloroethane, and acetone, and GPC analysis showed a molecular weight of 18,700 g/mol. The polyimides also exhibited a high glass-transition temperature (290 °C), good thermal stability (∼500 °C in air), low water absorption (1.9 wt %), a low dielectric constant (2.81), a low refractive index, and low birefringence (0.0041). © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3361–3374, 2003
Ambipolar Coulomb blockade characteristics in a two-dimensional Si multidot device

A two-dimensional Si multidot channel field-effect transistor is fabricated from a silicon-on-insulator material and the electrical characteristics are studied. The multidots are formed using a nanometer-scale local oxidation of Si process developed in our laboratory. The device shows ambipolar characteristics because of Schottky source and drain, i.e., the carriers are electrons for positive gate voltage and holes for the negative one. It is shown that Coulomb blockade (CB) oscillations are clearly observed for both of the electrons and holes at measurement temperatures up to 60 K. Both CB characteristics show nonperiodic oscillation and an open Coulomb diamond. These features are ascribed to the single electron/hole tunneling in the Si multidot channel.
Evaluation of Compatibility of Tablet Excipients with Albendazole and Closantel Using DSC and HPLC

The compatibility between albendazole and closantel, with commonly used tablet excipients, was assessed by studying drug-excipient mixtures mixed in 1:1 ratio and 1:1 ratios granulated with water and dried at 50°C for 1 hr with a differential scanning calorimeter (DSC) and high-performance liquid chromatograph (HPLC). Results showed that there were interactions between closantel and/or albendazole and some tablet excipients. For example, magnesium stearate reacted with both drugs and the interaction was observed by DSC and HPLC. Exposure of mixtures, and even the drugs, to heat and moisture resulted in deteriorated compatibility as seen by both DSC and HPLC, but especially HPLC. Overall poor correlation between DSC and HPLC results was observed.
Climate sensitivity to cloud optical properties

A radiative’convective model was developed to investigate the sensitivity of climate to cloud optical properties and the related feedback processes. This model demonstrates that the Earth’s surface temperature increases with cloud optical depth when the clouds are very thin but decreases with cloud optical depth when the cloud shortwave (solar) radiative forcing is larger than the cloud longwave (terrestrial) radiative forcing. When clouds are included in the model, the magnitude of the greenhouse effect due to a doubling of the CO2 concentration varies with the cloudoptical depth: the thicker the clouds, the weaker the greenhouse warming. In addition, a small variation in the cloud droplet size has a larger impact on the equilibrium state temperature in the lower atmosphere than the warming caused by a doubling of the CO2 concentration: a 2% increase in the average cloud droplet size per degree increase in temperature doubles the warming caused by the doubling of the CO2 concentration. These findings suggest that physically reliable correlations between the cloud droplet size and macrophysical meteorological variables such as temperature, wind and water vapor fields are needed on a global climate scale to assess the climate impact of increases in greenhouse gases.
Effectiveness of Rare-Earth Metal Compounds as Corrosion Inhibitors for Steel

Abstract This paper discusses the effectiveness and mechanism of inhibition of a number of novel corrosion inhibitors for mild steel, based on cerium (III) and substituted carboxylates. The organic component was chosen to be benign, and known to have some inhibitive action in its own right. The compounds discussed in this work include cerium salicylate (Ce[salH]3·H2O), cerium anthranilate (Ce[anth]3), and cerium glycolate (Ce[gly]3). Weight-loss measurements of metal coupons conducted over a 7-day time period are presented. Polarization resistance measurements are also reported and usually show identical trends to the weight-loss data. It was seen that the Ce(salH)3·H2O and Ce(anth)3 compounds both showed excellent inhibition for steel; however, there was only a factor of a 2 to 3 decrease in the corrosion rate in the case of Ce(gly)3. Scanning electron microscopy (SEM) combined with energy dispersive x-ray spectroscopy (EDXS) and attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-F.
Study on the analytical solution of the MSA for a one-component two-Yukawa potential in bovine serum albumin—NaC1 aqueous solution

Using the mean spherical approximation (MSA), an explicit analytical equation of state (EOS) with non-dimensional variables for one-component two-Yukawa fluid is established based on the work of Blum, L. , and Ubriaco, M. , 2000, Molec. Phys., 98, 829. A simple and directly iterative method is found for obtaining an acceptable solution. The strict two-Yukawa EOS is used to correlate the experimental osmotic pressure data of aqueous bovine serum albumin (BSA)-NaCl solutions in the one-component assumption. Considering the experimental error, the correlation results are good, with only one regressed parameter (disperse energy parameter ε). The deviation of correlation is discussed in detail. A concept of effective diameter, which obviously can decrease the deviation of correlation, is given.
Synthesis of some new thiazole derivatives of pharmaceutical interest

Condensation of 1,3-thiazolidinone derivatives 1a-c with different aromatic aldehydes and/or aryldiazonium chlorides gave the corresponding arylidenes 2-10 and arylazo-1,3-thiazolidinones 12-20. Bromination of 12 resulted in the formation of dibromo derivative 21. Treatment of 1a-c with HCHO-piperidine gave the Mannich adduct 24. Compound 1a was hydroxymethylated, oxidized and formylated to yield the products 25-28. The structures of the new products were confirmed by spectral and analytical methods.
Photopolymerization kinetics of cycloaliphatic epoxide–acrylate hybrid monomer

An epoxide–acrylate hybrid monomer was synthesized by the controlled reaction of a cycloaliphatic epoxide and acrylic acid. The photopolymerization kinetics was investigated using a real-time infrared spectroscopy technique. The influences of photoinitiator concentration, free radical initiator and polymerization atmosphere on the polymerization were studied. The hybrid monomer showed unique photopolymerization kinetics in the photopolymerization process and the final conversions of epoxy groups and acrylate double bonds were improved synchronously. Dynamic mechanical analysis results demonstrated that the hybrid monomer cured film formed a more uniform polymer network than the blend of epoxy acrylate and epoxide. Copyright © 2007 Society of Chemical Industry
Computational studies of the effects of oxidiser injector length on combustion instability

Computational analyses of the effects of oxidiser injector length on combustion instability in a choked high pressure combustor are described. The configuration is based on companion experiments using gaseous methane and decomposed hydrogen peroxide as reactants. The generic behaviour of one injector length is first investigated in detail to investigate the general character of the flow-fields. Comparisons between computation and experiment are then given for five lengths. The predictions for the intermediate lengths are in good agreement with the experiments in terms of most unstable frequency, its amplitude and the rate of decay of higher harmonics. The computations for the shortest injector predict the second mode is most unstable whereas the experiment indicates the fundamental was more unstable. At the longest length the computations show a character similar to the other lengths, while the experiments indicate the instability jumps to much higher frequencies that did not appear in the computations. A series of post-processing diagnostics is used to assess the mechanisms causing instability and to give possible explanations for the experimental behaviour.
Templating synthesis of ZnO hollow nanospheres loaded with Au nanoparticles and their enhanced gas sensing properties

Au-loaded ZnO hollow nanospheres have been successfully synthesized by using carbon nanospheres as sacrificial templates. This simple strategy could be expected to be extended for the fabrication of similar metal–oxide loaded hollow nanospheres using different precursors. The structural and morphological characteristics of the resultant product were investigated by X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), and high-resolution transmission electron microscopy (HRTEM). The hollow nanospheres are porous, with the diameters ranging from 220 to 280 nm. To demonstrate the usage of such Au-loaded ZnO nanomaterial, a chemical gas sensor has been fabricated and investigated for NH3 detection. The Au-loaded ZnO sensor exhibits excellent sensing performances compared with hollow ZnO and compact ZnO sensors. The dynamic transients of the Au-loaded ZnO sensors demonstrated both their fast response (0.8–1.5 s) and recovery (3–4 s) towards NH3 gases. The combination of ZnO hollow structure and catalytic activity of Au loaded gives a very attractive sensing behavior for applications as real-time monitoring gas sensors with fast responding and recovering speed.
The effect of increase in plant density on stem yield, sucrose content and ethanol yield in two sweet sorghum cultivars

Sweet sorghum had been noted for its potential as an energy crop to produce biofuel like ethanol. In order to evaluate the effect of increase plant density on stalk yield, sucrose content and ethanol yield in two sweet sorghum cultivars, an experiment was conducted at Research Farm of Isfahan University located at Zaghmar village. A split plot layout within a randomized complete block design with tree replication was used. Main plots were plant densities (100, 200, 300, 400, 500 and 600 thousand plant/ha) and subplots were cultivars (Rio and Keller). The effect of plant density was significant on plant height, stem diameter, stem fresh weight and ethanol yield. Brix percentage, sucrose percentage, total sugar percentage and purity percentage was not significantly affected by plant density. The effect of cultivar was significant on plant height, stem diameter, the number of tiller per plant, stem fresh weight, brix percentage and ethanol yield. The maximum stem fresh weight, purity percentage and ethanol yield and appropriate sucrose percentage and total sugar percentage was related to 4000000 plants per ha.The maximum plant height, stem diameter, stem fresh weight, brix percentage, sucrose percentage, total sugar percentage and ethanol yield was obtained in Keller. This cultivar is appropriate for sweet sorghum. On the basis of the results obtained, 400 thousand plant/ha plant density, Keller cultivar and hard dough harvest stage might be suitable for sweet sorghum production under the condition similar to the present study
Synthesis of the Azocino[cd]indole Framework through Pd‐Catalyzed Intramolecular Acetylene Hydroarylation

The regio- and stereoselective construction of the azocino[cd]indole core was achieved by applying a Pd-catalyzed intramolecular acetylene hydroarylation protocol. The applicability of a similar strategy for the synthesis of the azepino[b]indole framework is demonstrated.
Blood—brain barrier permeability during electroshock seizures in the rat

Abstract. The effect of electrically induced seizures on the permeability of the rat blood‐brain barrier was investigated. The small radioactive tracers sodium (24N+), chloride (36Cl‐), carbon labelled thiourea (14C‐thiourea) and glucose (14C‐D‐glucose) were studied in indicator dilution experiments with indium labelled diethylene‐triaminepenta‐acetic acid (113mIn‐DTPA) as reference substance. This method allows a quantitative estimate of the transcapillary loss of solutes, the extraction (E), during a single passage through the brain. Passage of macromolecules was studied using as marker substance Evans Blue which binds to plasma albumin.
Frontiers between crystal structure prediction and determination by powder diffractometry

The fuzzy frontiers between structure determination by powder diffractometry and crystal structure prediction are discussed. The application of a search-match program combined with a database of more than 60 000 predicted powder diffraction patterns is demonstrated. Immediate structure solution (before indexing) is shown to be possible by this method if the discrepancies between the predicted crystal structure cell parameters and the actual ones are <1%. Incomplete chemistry of the hypothetical models (missing interstitial cations, water molecules, etc.) is not necessarily a barrier to a successful identification (in spite of inducing large intensity errors), provided the search-match is made with chemical restrictions on the elements present in both the virtual and experimental compounds.
Classical theory for the interaction of gas atoms with solid surfaces

A classical theory for the interaction of gas atoms with solid surfaces is presented. The principal assumptions of the model used are: (1) The surface atoms involved in the collisions can be represented as independent one‐dimensional oscillators; (2) the gas atoms interact with the surface through a stationary square‐well attractive potential and an exponential repulsive potential; (3) the surface is flat so that the tangential velocity component of the gas atom is unchanged; (4) the surface oscillators have an equilibrium energy distribution at the temperature of the solid. This model represents a logical successor to the “hard‐cube” model introduced by Logan and Stickney and allows the important effects involving the collision time and the natural frequency of the surface atoms to be taken into account. An approximate closed‐form expression is obtained for the angular distribution of particle flux for a monoenergetic atomic beam scattered from a surface. For physically reasonable values of the well dept.
Facile Fabrication of Porous Pd‐Au Bimetallic Nanostructures for Electrocatalysis

Fabrication of Pd-Au bimetallic nanostructures is of special significance due to their unique physicochemical properties and broad industrial applications. Here we report a simple route to create a class of Pd-Au bimetallic nanostructures via chemical plating an ultrathin Pd layer onto nanoporous gold (NPG). The structures and surface properties of the obtained products were studied by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), high-resolution transmission electron microscopy (HR-TEM), UV-vis spectroscopy, X-ray photoelectron spectroscopy (XPS), and electrochemical techniques. Pd was found to grow epitaxially over the NPG surface, forming core-shell-type porous nanocomposites. These materials possess some interesting electrochemical behaviors and are highly active toward formic acid electrooxidation.
Recent advances in transition path sampling: accurate reaction coordinates, likelihood maximisation and diffusive barrier-crossing dynamics

Because transition states are too rare and transient to observe in experiments, simulations are among the best sources of molecular-level insight on transition states and reaction mechanisms. A first step in many rare-event simulations is to identify a reaction coordinate. For reactions that break and make strong bonds, the reaction coordinate is the unstable eigenmode at a saddle point on the potential energy surface. However, processes such as nucleation and protein folding may disrupt and reorganise thousands of interactions, so identifying a reaction coordinate is a major challenge. An accurate reaction coordinate should result in a free energy profile that is consistent with the projected dynamics. Ten years ago, this intuitive requirement led to committor analysis, a trial-and-error procedure for testing putative reaction coordinates. Since then, our ability to identify accurate reaction coordinates has dramatically improved. First, new versions of committor analysis are quantitative and more efficient. Second, likelihood maximisation can systematically and efficiently identify accurate reaction coordinates from thousands of candidates using only the shooting point data from a path sampling simulation. Finally, the new aimless shooting version of transition path sampling retains a high sampling efficiency even for systems with highly diffusive barrier-crossing dynamics.
Accurate Bond and Angle Parameters for X-ray Protein Structure Refinement

Bond-length and bond-angle parameters are derived from a statistical survey of X-ray structures of small compounds from the Cambridge Structural Database. The side chains of the common amino acids and the polypeptide backbone were represented by appropriate chemical fragments taken from the Database. Average bond lengths and bond angles are determined from the resulting samples and the sample standard deviations provide information regarding the expected variability of the average values which can be parametrized as force constants. These parameters are ideally suited for the refinement of protein structures determined by X-ray crystallography since they are derived from X-ray structures, are accurate to within the deviations from target values suggested for X-ray structure refinement and use force constants which directly reflect the variability or uncertainty of the average values. Tests of refinement of the structures of BPTI and phycocyanin demonstrate the integrity of the parameters and comparisons of equivalent refinements with XPLOR parameters show improvement in R-factors and geometry statistics.
Fault detection method for non-Gaussian processes based on non-negative matrix factorization

In this work, a new fault detection method based on non-negative matrix factorization (NMF) is presented for non-Gaussian processes. NMF is a new dimension reduction technique that can preserve spatial relationships corresponding and retain the intrinsic structure of original data. The basic idea of our approach is to use NMF to extract the latent variables that drive a process and to combine them with process monitoring techniques. A modified alternating least squares algorithm with an order constraint and a fixed initialization is proposed for solving the NMF problem. In addition, kernel density estimation is adopted to calculate the confidence limits of defined statistical metrics for NMF-based monitoring method. Afterwards, the proposed method is applied to the Tennessee Eastman process to evaluate the monitoring performance, comparing with principal component analysis and independent component analysis. The experiment results clearly illustrate the feasibility of the proposed method. © 2012 Curtin University of Technology and John Wiley & Sons, Ltd.