Miracle-dz/UniFAR-FTUs huggingface dataset:
The microwave spectrum of ketene

The microwave absorption spectra of the ketene molecules H21C212O16, H1D2C212O16, and D22C212O16 have been investigated. Reciprocal moments of inertia have been determined for each from the measurements. The centrifugal distortion theory of Hillger and Strandberg has been found valid for both Q and R branches. The structure has been calculated and dipole moment measured; results check and extend the accuracy of values previously determined by other methods. Intensities of satellites of the lightest molecule corresponding to the lowest three vibrational fundamentals have also been measured and changes in the average reciprocal moments determined. The vibrational frequencies have been calculated and found different from values reported in the literature by infrared workers. References and suggestions for further work are given.
Potential for In Situ Bioremediation of a Low-pH, High-Nitrate Uranium-Contaminated Groundwater

The potential for stimulating microbial U(VI) reduction as an in situ bioremediation strategy for uranium-contaminated groundwater was evaluated in uranium-contaminated sediment from the FRC, Oak Ridge, TN. Sediment was at low pH (pH 4) and contained high (55 mM) concentrations of nitrate. The addition of organic electron donors resulted in a slow removal of ca. 20% of the nitrate over 120 days with a concurrent increase in pH. Uranium precipitated during nitrate reduction. This precipitation of U(VI) was not due to its reduction to U(IV) because over 90% of the uranium in the sediments remained as U(VI). Studies in which the pH of the sediments was artificially raised suggested that an increase in pH alone could not account for the precipitation of the U(VI) during nitrate reduction. Metal-reducing bacteria were recovered from the sediments in enrichment cultures, but molecular analysis of the sediment demonstrated that the addition of electron donors did not stimulate the growth of these metal reducers. Thus, although U(VI) was precipitated from the groundwater with the simple addition of electron donors, most of the uranium in the sediments was in the form of U(VI), and thus was not effectively immobilized.
Predict Steering Angles in Self-Driving Cars

The advance in technology over recent years has led major automobile manufactures to invest in making their cars technologically more furnished. A major push has been in the area of making cars autonomous and self-driving. Au-tonomous cars would not only make driving simpler but also safer. Last year, Udacity released a dataset which among other data, contains a set of images annotated with the steering angle applied by a human during driving. The Udacity challenge 1 is aimed at predicting steering angle based on only the provided images of the road captured using cameras placed behind the car’s windshield. We design and explore multiple models to perform high quality prediction of steering angles based on these images using different deep learning techniques including deep Convolutional Neural Networks and hybrid models built on top of pre-trained networks like VGG16 on imagenet via Transfer Learning [11].
Magnetic Properties of Polymerized Fullerene Doped with Hydrogen, Fluorine and Oxygen

Abstract We have presented recently a mechanism of ferromagnetism in polymeric fullerene phases based on spin and charge transfer from nonmagnetic donor or acceptor centers into fullerene molecules. In this work, the interaction between magnetic moments of the paramagnetic C60 R radical adducts (R=H, F, OH) dispersed in the 2D polymeric network is examined by using UB3LYP hybrid density functional method at 3‐21G level. The results show that the interaction is ferromagnetic, strong and long‐range.
Diacyltelluride: Synthesen durch Reaktionen von Acylchloriden mit Bis(trialkylsilyl)telluriden; Strukturbestimmungen an Di(1-adamantoyl)tellurid und Adamantancarbonsäureanhydrid

Die Reaktionen von Bis(isopropyldimethylsilyl)tellurid (1), hergestellt aus Tellur mit Lithiumtriethylhydridoborat und Chlor(isopropyl)dimethylsilan, mit Acylchloriden RCOCl lieferten nach Abtrennung des Chlorsilans Diacyltelluride (RCO)2Te (R = CH3- 2, i-C3H7- 3, i-C4H9- 4, (CH3)3CH2- 5). Mit Succinylchlorid bzw. Glutarylchlorid gibt 1 Gemische der cyclischen Diacyltelluride 6 (Tellurobernsteinsaureanhydrid) und 7 (Telluroglutarsaureanhydrid) mit den Saurechloriden. Pivaloylchlorid und 1-Adamantoylchlorid reagieren mit dem Silyltellurid 1 nur auserst langsam; mit Bis(trimethylsilyl)tellurid hingegen entstehen glatt Dipivaloyltellurid 8 und Di(1-adamantoyl)tellurid 9. Neben kristallinem 9 liesen sich auch Spuren von 1-Adamantancarbonsaureanhydrid 10 und geringe Mengen an Di(adamantyl)ditellurid 11 isolieren. 3–5, 9 und 11 gaben korrekte Elementaranalysen, die Konstitution der neuen Verbindungen 1, 3–7 und 9 wurde durch NMR and Massenspektren gesichert. Die Strukturen von 9 und 10 wurden durch Rontgenbeugung bestimmt. Diacyltellurides: Synthesis by Reactions of Acyl Chlorides with Bis(trialkylsilyl)tellurides. Structure Determinations of Di(1-adamantoyl)telluride and Adamantanecarbonic Anhydride Bis(isopropyldimethylsilyl)telluride (1) is prepared from tellurium with lithiumtriethylhydridoborate and chloro(isopropyl)dimethylsilane. From reactions of acylchlorides RCOCl with 1, diacyltellurides (RCO)2Te (R = CH3- 2, i-C3H7- 3, i-C4H9- 4, (CH3)3CH2-) 5 are isolated in pure state after removal of chloro(isopropyl)dimethylsilane. With succinic and glutaric dichlorides, 1 leads to impure cyclic diacyltellurides 6 (tellurosuccinic anhydride) and 7 (telluroglutaric anhydride). The reactions of bulky pivaloyl chloride and 1-adamantoyl chloride with 1 are too slow to be synthetically useful, but using bis(trimethylsilyl)telluride, dipivaloyltelluride 8 and di(1-adamantoyl)telluride 9 are straightforwardly available. 9 is accompanied by traces of 1-adamantanecarbonic anhydride 10 and by small amounts of di(1-adamantyl)ditelluride 11. Constitutions of the new compounds 1, 3–7 and 9 were confirmed by multinuclear NMR and mass spectroscopy. The structures of 9 and 10 were determined by X-ray crystallography.
Functional Polysiloxanes. IV. An Approach to Multifunctional Cyclic Carbosiloxanes

Abstract The paper describes the synthesis of a multifunctional (i.e., -COOH, -OH, tertiary amino) cyclic carbosiloxane compound by the reaction of the epoxy ring attached to the disiloxane moiety with p-aminobenzoic acid. The structure of the resulted product was established by NMR (1H and 13C), IR, chemical and VPO analysis.
Exact Langevin Dynamics with Stochastic Gradients

Stochastic gradient Markov Chain Monte Carlo algorithms are popular samplers for approximate inference, but they are generally biased. We show that many recent versions of these methods (e.g. Chen et al. (2014)) cannot be corrected using Metropolis-Hastings rejection sampling, because their acceptance probability is always zero. We can fix this by employing a sampler with realizable backwards trajectories, such as Gradient-Guided Monte Carlo (Horowitz, 1991), which generalizes stochastic gradient Langevin dynamics (Welling and Teh, 2011) and Hamiltonian Monte Carlo. We show that this sampler can be used with stochastic gradients, yielding nonzero acceptance probabilities, which can be computed even across multiple steps.
Effect of Woody Biomass Type on Gasification Rate of Char Produced in Fluidized Bed

Biomass has been recognized as a renewable energy source alternative to fossil fuels, because it doesn’t increase CO2 amount in the atmosphere. Among various ways of woody biomass use, IGCC power generation is known as the most possibly efficient technology. In the process, biomass is firstly pyrolyzed and the produced volatile and char are secondary converted; hence it is necessary to know the production process and yields of pyrolysis gas, tar, producing char and char gasification kinetics for effective energy conversion. In this study, many woody biomass species (four softwoods, nine hardwoods and four barks) were pyrolyzed at 1000 °C at the rapid heating rate up to around 1000 °C /s. Then the produced char is gasified in an experimental fluidized bed. After that, the produced char was gasified by CO2 at 1000°C. We computed char conversion and its rate from CO production rate with time and conversion rate was plotted against conversion. Different gasification rate curves are found for various biomass samples. The gasification rate of char was evaluated by the first order rate constant based on the volume reaction model. Hardwood char gasification rates were faster than those of softwood samples. Most of the gasification rates of char from the bark samples were nearly same as those of woody part samples. As for the hardwood, the char produced from biomass with lower compressive strength generally gave faster reaction rate.
THE LATTICE VIBRATION SPECIFIC HEAT OF GRAPHITE

Recent experiments have shown that the specific heat of graphite varies as T2 instead of T3 between 15°K and 80°K. In this paper such a behavior is shown to be a consequence of the elastic anisotropy of graphite, and therefore an intrinsic property, rather than a particle size effect as suggested by Gurney, or a plate‐like behavior as suggested by Komatsu and Nagamiya. The Gurney treatment is shown to be in error both as to the enumeration of modes, and as to the temperature range over which the particle size effect might be of significance. The Komatsu and Nagamiya treatment is shown to be inconsistent with elasticity theory. The present treatment employs a semirigorous analysis of the normal mode problem for the transverse vibrations, approximated for long wavelengths. It is found that experimental data from 15–1000°K can be well fitted by dividing the lattice vibrations into two types: (a) modes with atom displacements normal to the layer planes with a Debye temperature of 900°K, and (b) modes with ato.
Contact angle measurement on micropatterned surface using sessile drop shape fit profile detection

Abstract Micro-nano patterned surfaces have significant applications in various fields as they behave differently under the effect of catalysts, magnetic energy, electronic emission/absorption, optics and biological cells. Engineering these topologies demands a better understanding of the contact angle. The current contact angle measurement techniques assume the drop to be a perfect sphere, neglect gravitational and molecular dispersion effects; thereby leading to inaccuracies. This is because the micro-machined surfaces exhibit sub-micrometre scale porosity and pattern dimensions are comparable to the droplet size, resulting in composite interfaces at micro-nano scale. In this paper, the authors assessed the adaptability of conventional measurement techniques for textured surfaces and developed an algorithm that is based on curve fitting over sessile drop after edge detection. The algorithm performs edge detection, contact point identification and curve fitting and corrects uneven surfaces and was tested on micro-patterned surfaces fabricated over three different materials: polydimethylsiloxane, polystyrene and acrylic using laser.
Highly Efficient Synthesis of Ureas and Carbamates from Amides by Iodosylbenzene-Induced Hofmann Rearrangement

A simple and efficient method for the synthesis of 1,3-disubstituted ureas and carbamates from amides by using iodosylbenzene as the oxidant is described. Symmetric and asymmetric ureas and carbamates can be prepared by this procedure in up to 98 % yield. Ureidopeptides can also be prepared in good yield by this method.
Practical Access to 2‐Alkylsuccinates through Asymmetric Catalytic Hydrogenation of Stobbe‐Derived Itaconates

Enantiomerically pure 2-alkylsuccinates are obtained on a 500-g scale after hydrogenation with the cationic rhodium complexes with tetraalkyl-substituted 1,2-bis(phospholanyl)ethane or -benzene ligands [R′-DuPHOS; Eq. (a)]. The catalysts allow smooth hydrogenation of mixtures of the prochiral E and Z isomers of itaconate derivatives with very high enantioselectivities and catalytic efficiencies; even tetrasubstituted itaconates were hydrogenated with 96% ee.
Thermophysical Properties of Channel Catfish at Freezing Temperatures

Freezing is the most common method used to preserve and minimize loss in quality of catfish during storage. Since freezing is a heat transfer process, the design and selection of freezing equipment require knowledge of thermophysical properties such as freezing temperature, enthalpy of freezing, unfreezable water and specific heat. Channel catfish thermophysical properties at freezing temperature were determined using differential scanning calorimetry. Using the combination of Raoult’s law and Classius-Clapeyron equations, the amount of unfreezable (bound water) was estimated to be 0.129 g H2O g. During freezing (or melting), the specific heat increased from about 1.5 J g °C to about 30.6 J g °C. It was found that freezing of catfish occur over a wide temperature range with the peak and incident freezing temperatures occurring at temperatures of -1.88 °C and -6.10 °C, respectively. About 250 J g of heat have to be removed from catfish when it is to be frozen to -40 °C. The implication is that any system that will be designed to freeze catfish must be able to remove 250 J g of heat.
Product Distributions of Benzene Alkylation with Propylene Estimation Using Artificial Neural Network (ANN)

The usability of artificial neural networks (ANN) for the estimation of the product distributions was investigated. The study was performed by following a model catalysis reaction, benzene alkylation with propylene on zeolite MCM-22. The effects of temperature, the ratio of benzene/propylene (B/P) and weight hourly space velocity (WHSV) on the product distributions were studied. Data obtained from different courses were used for training of the ANN and one set of data obtained from another courses was used for testing of the trained network. This network was designed as a Back-Propagation (BP) network with four neurons in the input layer, N neurons in the hidden layer and one neuron in the output layer. The network was trained till the mean square value between the targets and the outputs obtained was 1×10-4. The product distributions for the isopropylbenzene, di-isopropylbenzene and tri-isopropylbenzene were estimated using the trained network. The regression coefficient of determination showed a good correlation between estimated and experimental data sets for both train and test data sets. There are high correlations between experimental and estimated time course curves and that was another proof of the high performance of ANN for estimation of the product distributions of alkylation reaction.
Statistical Theory of Superlattices

In a recent paper, Bragg and Williams have pointed out that the arrangement of the atoms in an alloy depends in a striking way on the temperature. At high temperatures, the atoms are distributed practically at random among the lattice points of the crystal, but at low temperatures a superlattice may be formed such that the atoms of one kind are arranged in a regular lattice of their own and the atoms of the other kind occupy the remaining “sites” in the crystal. The transition from the ordered to the disordered state occurs in a fairly small temperature range, and is accompanied by a large specific heat, an increase in electric resistance, etc. The mathematical method employed by Bragg and Williams is similar to that used in Weiss’s theory of ferromagnetism . Both involve the assumption that the “force” tending to produce order at a given point is uniquely determined by the average state of order throughout the crystal. Actually it will depend on the configuration of the atoms in the immediate neighbourhood of the point under consideration. The order of the crystal as a whole determines this configuration only on the average. In the present paper, the effect of fluctuations in configuration, which was neglected by Bragg and Williams, will be taken into account.
Thermal conductivity of fluids with steeply repulsive potentials

We consider the thermal conductivity of steeply repulsive inverse power fluids (SRP) in which the particles interact with a pair potential, φ(r) = ε(σ/r)n. The time correlation function for the heat flux, Cλ(t), and the time average, Cλ(0) are calculated numerically by molecular dynamics simulations, and accurate expressions for these are also derived for the SRP fluid. We show, by molecular dynamics simulations, that close to the hard-sphere limit this time correlation function has the same analytic form as for the shear and pressure correlation functions for the shear and bulk viscosity, i.e. Cλ(t)/Cλ(0) = 1 −T* (nt*)2 + 0((nt*)4), where T* = k B T/ε, is the reduced temperature, k B is Boltzmann's constant and t* = (ε/σ2)1/2 t is the reduced time. The thermal conductivity for the limiting case of hard spheres is numerically very close to that given by the traditional Enskog relation. At low densities the normalized relaxation times are typically largest for the thermal conductivity, followed by shear and then bulk viscosity. Close to the maximum fluid density, the latter two increase rapidly with density (especially for the shear) but continue a monotonic decline for the thermal conductivity. This reflects the relative insensitivity of the thermal conductivity to the approach to the fluid-solid phase boundary.
Investigations of the ionic self-diffusion coefficients of the trivalent lanthanide 152Eu(III) in diluted Eu(ClO4)3 solutions in 1,4-dioxane + water mixtures at 298.15 K

The measurement of ionic self-diffusion coefficient D of the trivalent lanthanide ion 152Eu(III) in asymmetrical electrolytes of Eu(ClO4)3 in hydro-organic water–dioxane mixtures (at a low dielectric constant) at 298.15 K, by the open-end capillary method gives evidence of the progressive association of ion pairs. The study of the different physicochemical properties in all the domains of composition shows the existence of three distinct behaviours. The application of association theory to such an asymmetrical electrolyte (3 : 1) with a polyvalent cation enables us to delimit the validity of the Bjerrum and Fuoss's association theories. Since there is similarity of the coordination chemistry of trivalent lanthanide and actinide ions, this study comes within the framework of previous works of the investigation of structure properties of the f-elements in solution carried out in some previous papers.
A Predictive Equation for the Tracer Diffusion of Various Solutes in Gases, Supercritical Fluids, and Liquids

A predictive equation for the infinitely dilute diffusion coefficients of various solutes in gaseous and liquid phases is proposed. The expressions proposed previously for the tracer diffusion in binary hard sphere fluids are examined critically and a new expression, based on the molecular dynamics simulations of Alder et al. (1974), obtained. The obtained expression is extended first to a Lennard−Jones fluid and then, by introducing a coupling factor, to a real fluid. The molecular diameter and energy parameters used in the equation are calculated with generalized correlations and simple combining rules. The coupling factor is correlated with the acentric factor. The derived equation is tested against a large number of experimental data: 1443 points for 120 systems, including the diffusions of various solutes in gases, supercritical fluids, and liquids. Excellent predictions were obtained: the total absolute average deviation is only 8.42%. For most systems, the predicted errors are comparable to the e.
Physiological and biochemical mechanisms of different organic fertilizer applications affecting pineapple plant growth.

To study the mechanism of different organic fertilizer applications affecting plant growth of pineapple,we studied the indexes of plant growth of the pineapple variety 'Australia cayene',the key physiological and biochemical prosperities of pineapple,and enzyme activity,micro-organisms of soil around plants at leaf growth period and floral initiation stage.The results showed that the height of plant,number of green leaves,fresh weight of aboveground part and roots were increased by application of peanut press pulp,compared with control(application of chemical fertilizer). Also,cell membrane permeability of leaf was decreased,content of chlorophyll in leaves and activity of roots were both increased by application of peanut press pulp,respectively.Application of peanut press pulp increased the content of soluble sugar and protein,activities of SOD in leaves and roots.However,application of chicken manure and liquid manure decreased the height of plant,number of green leaves,fresh weight of aboveground part and roots,increased cell membrane permeability of leaves,and decreased contents of chlorophyll in leaves and activity of roots.The contents of soluble sugar in leaves and roots at leaf growth period,the content of soluble protein at floral initiation stage was decreased by application of chicken manure and liquid manure,respectively.Activity of SOD in leaves was decreased,but that in roots was increased.In addition,the activities of urease,invertase,catalase,and prolease,the number of micro-orgnisms in soil were increased by application of peanut press pulp.The activities of urease and prolease were decreased.However,the activities of invertase and catalase were increased by application of chicken manure and liquid manure.The number of micro-orgnisms in soil was increased also by application of chicken manure.Application of liquid manure decreased the number of micro-orgnisms in soil at leaf growth period,but increased at florial initiation stage.To sum up,application of peanut press pulp could promote the growth of pineapple.It was because application of peanut press pulp increased chlorophyll content and root activity,increased the soluble sugar,soluble protein content in leaf,root and leaf SOD activity,increased the soil-related enzyme activities and the number of micro-orgnisms.
Infrared and Raman Spectroscopy of Biological Materials

Historical survey of infrared and Raman spectroscopy of biological materials biological applications of vibrational optical activity vibrational circular dichroism of peptides and proteins - survey of techniques, qualitative and quantitative analysis, and applications biomedical applications of infrared microspectroscopy biophysical infrared modulation spectroscopy biological applications of time-resolved step-scan infrared spectroscopy FT-infrared and FT-Raman spectroscopy vibrational studies of enzymatic catalysis infrared and Raman spectroscopy and chemometrics of biological materials.
Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study

We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations self-consistently within the linear combination of atomic orbitals (LCAO) formalism. It is shown that the band gap and low energy conduction bands, as well as elastic and structural properties, can be calculated with a reasonable accuracy when the LCAO formalism is used to obtain an optimal basis. Our calculated, indirect electronic band gap (E$^\mathrm{\Gamma-X}_g$) is 0.79 (LDA) and 0.88 eV (GGA) for ScN. In the case of YN, we predict an indirect band gap (E$^\mathrm{\Gamma-X}_g$) of 1.09 (LDA) and 1.15 eV (GGA). We also calculated the equilibrium lattice constants, the bulk moduli (B$_{o}$), effective masses, and elastic constants for both systems. Our calculated values are in excellent agreement with experimental ones where the latter are available.