Miracle-dz/UniFAR-FTUs huggingface dataset:
Reference database of Raman spectra of biological molecules

Raman spectra of biological materials are very complex, because they consist of signals from all molecules present in cells. In order to obtain chemical information from these spectra, it is necessary to know the Raman patterns of the possible components of a cell. In this paper, we present a collection of Raman spectra of biomolecules that can serve as references for the interpretation of Raman spectra of biological materials. We included the most important components present in a cell: (1) DNA and RNA bases (adenine, cytosine, guanine, thymine and uracil), (2) amino acids (glycine, L-alanine, L-valine, L-serine, L-glutamic acid, L-arginine, L-phenylalanine, L-tyrosine, L-tryptophan, L-histidine, L-proline), (3) fatty acids and fats (lauric acid, myristic acid, palmitic acid, stearic acid, 12-methyltetradecanoic acid, 13-methylmyristic acid, 14-methylpentadecanoic acid, 14-methylhexadecanoic acid, 15-methylpalmitic acid, oleic acid, vaccenic acid, glycerol, triolein, trilinolein, trilinolenin), (4) saccharides (β-D-glucose, lactose, cellulose, D-(+)-dextrose, D-(+)-trehalose, amylose, amylopectine, D-(+)-mannose, D-(+)-fucose, D-(−)-arabinose, D-(+)-xylose, D-(−)-fructose, D-(+)-galactosamine, N-acetyl-D-glucosamine, chitin), (5) primary metabolites (citric acid, succinic acid, fumarate, malic acid, pyruvate, phosphoenolpyruvate, coenzyme A, acetyl coenzyme A, acetoacetate, D-fructose-6-phosphate) and (6) others (β-carotene, ascorbic acid, riboflavin, glutathione). Examples of Raman spectra of bacteria and fungal spores are shown, together with band assignments to the reference products. Copyright © 2007 John Wiley & Sons, Ltd.
In situ intercalation of TaS2 in the electron microscope

Abstract Electron diffraction has been used to study the formation of a variety of complex superlattices in the IT, 2H and 4Hb polytypes of TaS2 during intercalation with hydrazine gas (N2H4), in situ in the electron microscope. Results are presented over the temperature range 15 K-360 K and are interpreted in terms of scattering from periodic lattice distortions linked to charge density waves. Comparisons are also made with similar effects in both the as-grown crystals and TaS2 samples containing other adducts.
Study of phase transitions in the system A1B11PO4 with A1 = Li, Rb and B11 = Mg, Ca, Sr, Ba, Zn, Cd, Pb

Abstract The series of the title compounds were prepared by solid-state reactions. The phase transitions between room temperature and 1450 °C were investigated by DTA and X-ray diffraction. All compounds undergo at least one reversible phase transition in the solid state. The Rb containing compounds, with the exception of those with Cd and Zn, show no liquid phase up to 1450 °C. The phases formed crystallize with various structures which can be described partly as distorted olivine, LiKSO4, CsZnPO4 or glaserite. RbCdPO4 shows an incommensurate structure with a one-dimensional modulation.
Effect of riser exit geometry on bed hydrodynamics and heat transfer in a circulating fluidized bed riser column

This paper reports the variation of suspension density along the riser column and the effect of riser exit geometry on bed hydrodynamics and heat transfer in the upper region of a circulating fluidized bed (CFB) riser column. The experiments are conducted in a CFB riser column which is 102 mm × 102 mm in bed cross-section (square), 5.25 m height, with a return leg of the same dimension. The unit is made up of interchangeable plexiglass columns. The superficial primary air velocity is varied between 4.2 and 6.4 m/s. The suspension density profile along the riser height is influenced by the exit geometry. With a 90° riser exit geometry, the suspension density profile in the upper region of the CFB riser column increases towards the riser exit. This particular trend has been observed for about 2 m length in the top region of the riser. The change in suspension density profile in the top region influences the variation of heat transfer coefficient. With a 90° riser exit geometry, the suspension density increases towards the riser exit, which in turn increases the heat transfer coefficient. The effect of riser exit geometry on hydrodynamics and heat transfer is significant for about 2 m length in the upper region of the riser column. Copyright © 2001 John Wiley & Sons, Ltd.
Initial theoretical study of solar cells with an intermediate band of non‐zero width and a thermalized electron population

A model based on detailed balance principles is developed to study how the thermalized nature of the electrons in the intermediate band (IB) affects the efficiency of intermediate band solar cells. Published work on intermediate band solar cells with finite IB width has focused on the fundamental case when the absorptivity is assumed to be high for all photon energies above the smallest band gap. In this work, an attempt is made to incorporate variations in the absorptivity due to the thermal distribution of the IB electrons. In a wide IB with a thermalized electron population, there will be a low density of electrons close to the upper band edge. The density of unoccupied electron states close to the lower band edge will also be low. As a consequence, the absorption coefficients for photon energies where the only energetically allowed transitions involve exciting electrons from or to, respectively, such states can be expected to be low. The presented model incorporates the effect of the thermalized electron population in an idealized way. In some cases, the calculated efficiency is well above the limit for single band gap cells, whereas in other cases it is not. It is concluded that absorption coefficients rising rapidly from very low values to higher values are advantageous, that overlap between the absorption coefficients can be beneficial when the IB becomes sufficiently wide, and finally, that a case‐by‐case study probably is required to evaluate whether a particular IB material can give cells with high efficiency. Copyright © 2011 John Wiley & Sons, Ltd.
Structure of the FeFe-cofactor of the iron-only nitrogenase and possible mechanism for dinitrogen reduction

We use density functional calculations to model the FeFe-cofactor of the iron-only nitrogenase. We determine the ground state geometical and magnetic structure and show that our results are in agreement with experimental observations. We model the reactivity of the FeFeco towards hydrogen and nitrogen and compare to the FeMoco. Our results for the difference in reactivity can be linked to experimental observations.
Highly dispersed Au nanoparticles immobilized on Zr-based metal–organic frameworks as heterostructured catalyst for CO oxidation

Highly dispersed Au nanoparticles have been immobilized on the Zr(IV)-based metal–organic framework UIO-66 via a simple one-step chemical wetting method, in which oleylamine used as both a reducing and a stabilizing agent with HAuCl4 as the gold precursor is introduced to embed Au nanoparticles into the framework. The resulting Au@UIO-66 catalyst is characterized by powder X-ray diffraction, N2 physical adsorption, and transmission electron microscopy. It is found that most of the Au nanoparticles with sizes of 1–3 nm are evenly distributed over the UIO-66 matrix. The Au@UIO-66 heterostructures exhibit high catalytic activity and stability for gas-phase CO oxidation. The observed high activity is mainly attributed to the small size of Au nanoparticles and their high dispersion within the pores of UIO-66.
A Model of R&D With Internal and External Sources of Knowledge as Substitutes

We explore how substitutability between internal and external R&D influences the business conduct of innovative firms with regard to R&D approaches and investments in competitive and cooperative innovation games. To this purpose, we develop a duopoly model which incorporates the assumption of substitutability arising between internal and external R&D due to diseconomies of scope in firms using different innovation mechanisms. Most results of our model are qualitatively different from those of earlier models of R&D with exogenous spillovers or endogenous absorptive capacity determined by R&D approaches. We find that firms are likely to adopt the same research approach regardless of whether they cooperate or compete in R&D. The two versions of our model make the same prediction concerning the specificity of the firm’s R&D agenda. The cooperative equilibrium entails always either a higher or a lower level of individual R&D output relative to the non-cooperative case. Developing innovations exclusively in-house provides the advantage of higher efficiency of R&D investments and induces higher technological progress than opening some of one’s knowledge to other firms and tapping into external sources of knowledge. We find a tension between the knowledge disclosures resulted from the R&D generality of a firm’s research approach and the protections of innovation returns facilitated by the R&D specificity of its research approach that arises as a paradox for firms. The finding of a positive association between the choice of a firm to be connected with the R&D environment and the appropriability of its innovation returns is understood to be consistent with the empirical result of a paradox of openness that firms open to external sources of innovation face. We expect that the probability of cooperation in R&D is increasing in the strength of legal intellectual protection. Firms that are more effective in strategically protecting their valuable knowledge through the choice of research approaches are more inclined to start a research joint venture.
Superior thermoelectric performance in PbTe-PbS pseudo-binary. Extremely low thermal conductivity and modulated carrier concentration

Lead chalcogenides are dominant thermoelectric materials in the medium-temperature range due to their highly favorable electronic band structures and low thermal conductivities. An important system is the PbTe–PbS pseudo-binary, and its low thermal conductivity originates largely from the coexistence of both alloying and nanostructuring through phase-separation. To better understand the competition between the alloying and phase separation and its pronounced effects on the thermoelectric performance in PbTe–PbS, we systematically studied, via transmission electron microscopy (TEM) observations and theoretical calculations, the samples of Spark Plasma Sintered (SPSed) 3 at% Na-doped (PbTe)1−x(PbS)x with x = 10%, 15%, 20%, 25%, 30% and 35%. The highest figure of merit, viz., ZT ∼ 2.3 was obtained at 923 K, when the PbS phase-fraction, x, was 20%, which corresponds to the lowest lattice thermal conductivity of the series. The consistently lower lattice thermal conductivities in the SPSed samples as compared with the corresponding ingots originates from the mesostructured nature of the former, which contributes significantly to their superior ZT. We also studied the onset of carrier concentration modulation at ∼600 K, which leads to the observed saturation of electrical transport properties due to the diffusion and re-dissolution of excessive Na into the PbTe–PbS matrix. This carrier concentration modulation is equally crucial to achieve very high power factors (up to 26.5 μW cm−1 K−2 at 623 K) and outstanding thermoelectric performances in SPSed PbTe–PbS binaries.
Investigating capillary pressure and interfacial area for multiphase flow in porous media using pore-scale imaging and lattice-Boltzmann modeling

approved: Dorthe Wildenschild Recent advances in imaging technology and numerical modeling have greatly enhanced porescale investigations of multiphase ow and transport in porous media. It is now feasible to obtain high resolution 3-dimensional pore-scale data, and numerical methods such as the latticeBoltzmann (LB) technique have been developed speci cally for simulating such phenomena. Traditional macro-scale multiphase ow models rely heavily on empirical relationships. For example, the interaction between uids at their interfaces is accounted for indirectly through the empirical relative permeability relationship. Nevertheless, it has recently been hypothesized that the single most important variable missing from current macro-scale models is the measure of interfacial dynamics between uids within the pores. Furthermore, the empirical capillary pressure-saturation relationship used in macro-scale multiphase ow simulators has been shown to be a function of interfacial area per volume. This study focuses on (1) the measurement and modeling of the capillary pressure-saturation relationship; and (2) the characterization of the uiduid interfacial area per volume as a function of saturation. The study synthesizes experimental results derived from pore-scale computerized micro-tomographic (CMT) images with LB simulations. An image analysis algorithm for quantifying uiduid interfacial area per volume from experimental CMT and simulation images was developed and veri ed. The experimental results were shown to be in good agreement with values reported in the literature. Furthermore, the capillary pressure-saturation curves were used to validate a recently proposed macro-scale interfacial area model. New LB simulations of drainage and imbibition for an airwater system were developed, in which the full geometry from the experimental system was used to de ne the lattice. This allowed for the direct comparison of experimental and simulated phase distributions within the pores. LB simulations showed excellent agreement with experimental results, considering no optimization or calibration to the data was required. Collectively, results show that there is a complex functional relationship between capillary pressure, saturation and interfacial area that provides insights into multiphase ow and transport processes that can not be obtained from the capillary pressure-saturation relationship alone. c ©Copyright by Mark L. Porter June 13, 2008 All Rights Reserved Investigating Capillary Pressure and Interfacial Area for Multiphase Flow in Porous Media using Pore-scale Imaging and Lattice-Boltzmann Modeling
Assessment of the final metrological characteristics of a MOEMS-based NDIR spectrometer through system modeling and data processing

A model of a miniaturized non-dispersive infrared (NDIR) gas analysis system, aiming to predict the final system specifications, is presented. It comprises the different elements of the NDIR detector, including a surface micromachined Fabry-Perot tunable filter. These models have been used to estimate the response of the NDIR system to different gas mixtures. Multivariate regression methods like partial least squares allow recovering the true sample composition from the IR absorption spectra measured with the NDIR system, despite the limited selectivity of the filter. Combining model and data processing permits to predict the effect on the final system specification of design parameters. Here, we compare the effect of the technology used for the filter on the system errors.
Using Communicative Approaches in ESP Courses in East Asia

While communicative approaches have been widely advocated for language teaching generally, less seems to have been said about their application to English for Specific Purposes (ESP) courses. At the same time, there has been some resistance to these approaches in East Asian countries, particularly those with strong Confucian traditions. This paper reviews the literature on the use of communicative approaches with special reference to studies in East Asia. In doing so, it looks at three such approaches, task-based learning (TBL), problem-based learning (PBL) and project work. The overall conclusion is that, as long as a broad definition of learner autonomy embracing ‘relatedness’ and ‘reactivity’ is observed, communicative approaches can work very well in ESP courses in East Asia. Introduction The communicative approach to foreign or second language teaching, also known as Communicative Language Teaching (CLT) (Richards & Rodgers, 1992, pp. 65-66), has been with us for about four decades and has many keen proponents (e.g. Nunan, 1999, p. 9). Its starting point is that language is for communication and its goal is to develop learners’ communicative competence (e.g. Canale & Swain, 1980). One of the central pillars of the communicative approach is learnercentredness, which (coupled with learner needs) is identified by Underhill (2004) as one of ten key trends in English Language Teaching (ELT) today; for him, learner-centredness includes attention to learner styles, self-direction and selfevaluation. Reflecting ELT generally, English for Specific Purposes (ESP) has, in recent years, shifted towards learner-centredness. As Tudor (1997), among others, has observed, for the past two decades or more, many ESP specialists have been questioning whether the traditional reliance on course design experts gathering supposedly objective information on learners is sufficient and whether learners’ own avowedly subjective views should be included in curriculum and material design. Moreover, Hutchinson & Waters (1987) have suggested that ESP should
Toxicity thresholds for oat (Avena sativa L.) grown in Ni-impacted agricultural soils near Port Colborne, Ontario, Canada

This study established Ni phytotoxicity thresholds for oat (Avena sativa L.) in four soil types, each created by blending a low and a high Ni soil, to generate a range of concentrations. The first quartile effective concentration (EC25) for soil and shoot tissue Ni concentration and reduction in shoot dry weight (DW) was determined using a Weibull function. The EC25 (for soil Ni concentration) was 1350, 1950, 1880 and > 2400 mg Ni kg-1 soil, for sand, till clay, heavy clay and organic muck, respectively. The EC25 (for shoot Ni concentration) was 71, 21, 52 and > 35 mg Ni kg-1 shoot DW, for sand, till clay, heavy clay and organic muck, respectively. Total soil Ni concentration, soil pH and soil cation exchange capacity (CEC) accounted for 70% of the variation of Ni accumulation in tissue when the data for all four of the soils were combined; this was similar to the amount of variation accounted for by fitting Ni concentration in tissue to ammonium oxalate extractable soil Ni. Manganese deficiency may have .
Óxidos de manganês em solos do quadrilátero ferrífero (MG)

The mineralogy of Mn oxides is highly variable and complex, since the number of minerals is large and the knowledge of their structures imprecise. In view of the scarcity of specific papers on Mn oxides in Brazilian soils and their unusually high contents in some soils of one of the Iron Ore Province (IOP) of Minas Gerais State, this study aimed to characterize the chemistry and mineralogy of these oxides in the soils of this region, stratifying them according to the parent material and landscape position. The study was conducted in a representative area of the IOP, in an area of environmental protection of Belo Horizonte city (APA Sul RMBH), with 1,625.32 km2. Soils with high Mn contents of three distinct parent materials were sampled and characterized: itabirites, ferruginous dolomites and serpentinites, as well as some soils derived from other parent materials within the IOP. Some IOP soils have extraordinarily high Mn contents in the fine earth fraction, mainly soils derived from the ferruginous dolomites of the Gandarela Formation. Diverse manganese oxides were identified in the soils clay fraction, without concentration pretreatments, represented by todorokite, lithiophorite and pyrolusite. The influence of the parent material on the chemistry and mineralogy of Mn oxides was stronger than of the landscape position and weathering degree of Mn-rich soils.
Deformability-selective particle entrainment and separation in a rectangular microchannel using medium viscoelasticity

We report a new phenomenon that particles are selectively entrained along the corners of a straight rectangular microchannel according to their deformabilities under viscoelastic flows of a polymer solution. The mechanism behind this phenomenon is elucidated by the competition between the wall lift force induced by the particle deformability and the elastic force of the medium at the corners. On the basis of these findings, we devise a novel label-free deformability-selective cell-separation method, which achieves the high-purity separation of rigid particles and rigidified red blood cells (RBCs) from fresh RBCs in a single step, without any active components such as an electric force or sophisticated channel design. Furthermore, our novel method can be used directly to isolate white blood cells (WBCs) from diluted whole blood with a high enrichment ratio (>300) by utilizing difference in cell deformability.
Prediction of Surfactant Retention in Porous Media: A Robust Modeling Approach

Demands for hydrocarbon production have been increasing in recent decades. As a tertiary production processes, chemical flooding is one of the effective technologies to increase oil recovery of hydrocarbon reservoirs. Retention of surfactants is one of the key parameters affecting the performance and economy of a chemical flooding process. The main parameters contribute to surfactant retention are mineralogy of rock, surfactant structure, pH, salinity, acidity of the oil, microemulsion viscosity, co-solvent concentration, and mobility. Despite various theoretical studies carried out so far, a comprehensive and reliable predictive model for surfactant retention is still found lacking. In this communication, a mathematical method based on machine learning approach, namely, least square support vector machine modeling is evolved for this purpose. To this end, the model was developed and tested using experimental dynamic surfactant retention data over a wide range of conditions. The results show that the developed model provides predictions in good agreement with experimental retention data. Moreover, it is shown that the developed model is capable of simulating the actual physical trend of surfactant retention versus three most important input parameters: total acid number of oil, pH, and mobility ratio. Finally, for detection of the probable doubtful retention data, outlier diagnosis was performed on the whole data set.
Fundamental Interactions of Molecules (Na2, Na3) with Intense Femtosecond Laser Pulses

The real-time dynamics of multiphoton ionization and fragmentation of molecules Na2 and Na3 has been studied in molecular beam experiments employing ion and electron spectroscopy together with femtosecond pump-probe techniques. Experiments with Na2 and Na3 reveal unexpected features of the dynamics of the absorption of several photons as seen in the one- and three-dimensional vibrational wave packet motion in different potential surfaces and in high laser fields: In Na2 a second major resonance-enhanced multiphoton ionization (REMPI) process is observed, involving the excitation of two electrons and subsequent electronic autoionization. The possibility of controlling a reaction by controlling the duration of propagation of a wave packet on an electronically-excited surface is demonstrated. In high laser fields, the contributions from direct photoionization and from the second REMPI process to the total ion yield change, due to different populations in the electronic states participating in the multiphoton ionization (MPI) processes. In addition, a vibrational wave packet motion in the electronic ground state is induced through stimulated emission pumping by the pump laser. The 41Σ+g shelf state of Na2 is given as an example for performing frequency spectroscopy of high-lying electronic states in the time domain. Pure wave packet effects, such as the spreading and the revival of a vibrational wave packet, are investigated. The three-dimensional wave packet motion in the Na3 reflects the normal modes in the X and B states, and shows in addition the pseudorotational motion in the B state in real time.