Miracle-dz/UniFAR-FTUs huggingface dataset:
The Evaluation of Desirable Aromatic Components and Polyphenolic Compounds in the Process of Cocoa Powder Production

Cocoa powder and chocolate are one of the most popular ingredients used in food products. The flavor of these products plays an important role in the consumer's popularity and acceptance. Pyrazines are one of the main constituents of the heterocyclic group of volatiles and key components of odor in cocoa flavor. In order to evaluate the effect of the process of cocoa powder production on the composition of desirable fragrances, the stages of cocoa powder production line were sampled from Cameroon seeds and the samples were analyzed and analyzed by gas chromatography-mass spectrometry. The results showed that the alkalization stage is one of the important and effective steps on the flavor of cocoa powder. Therefore, the effect of three types of alkali (NaOH, K 2 CO 3 and NH 4 HCO 3 ) was investigated at different concentrations. The data indicated that the polyphenolac and alkylpyrazines amounts significantly changed. Non-alkaline powder had higher polyphenol and tetramethylpyrazine to trimethylpyrazine (TMP/TrMP) ratios than alkaline cocoa powder. In addition, in alkaline cocoa samples, the amounts of polyphenol and alkylpyrazine decreased with increasing alkali concentration. At the same concentration, alkalization with a NaOH solution produced a higher polyphenol content and TMP/TrMP ratio, but lower alkylpyrazine value than that with a K 2 CO 3 solution. Light alkalization cocoa powder with K 2 CO 3 solution (pH 6.89) produced the highest amount of alkylpyrazine
Student Insubordination, Discipline and Safety Initiatives in Urban Student Insubordination, Discipline and Safety Initiatives in Urban Schools Schools

This study examines school factors associated with student insubordination in urban schools. Using data from 1,493 public schools (School Survey on Crime and Safety 2007-2008), multivariate regression analyses show that schools with more disadvantaged students (e.g., ethnic minority students, underachievers, and special education students) tend to have more insubordination incidents after controlling for violence incidents and school safety initiatives. Among school factors, perceived school value and parental involvement are consistently and negatively associated with both the actual number of incidents and principals’ perception of insubordination. Teacher training programs and student-oriented crime prevention programs are associated differently with each type of student insubordination.
Biogenic synthesis of silver nanoparticles from leaf extracts of Pogostemon myosuroides: A medicinal plant of Tirumala hills

Biogenic synthesis of silver nanoparticles (AgNPs) from various medicinal plants is a novel method and eco-friendly method of bionanotechnology as it is simple, cost effective and ecofriendly procedure. In the current research AgNPs were synthesized from leaf extract of Pogostemon myosuroides. The extract was treated with silver nitrate solution resulted in the formation of AgNPs and the surface plasmon resonance (SPR) of the formed AgNPs showed a peak at 445nm in UV Visible spectrum. The synthesized nanoparticles was further characterized by FTIR(Fourier Transform Infrared Spectroscopy) and TEM (Transmission Electron Microscopy). FTIR spectra showed the peaks at 3282,1635 and 514cm which analysed the role of different functional groups possibly involved in the synthesis of AgNPs. The synthesized AgNPs have high effect on antibacterial activity against Klebsiella pneumoniae (Gram negative), Bacillus subtilis and Staphylococcus aureus (Gram Positive).
Use of Ecologically-and Evolutionary Relevant Transcriptomic Data to Infer Functions of Fungal Pathogen Gene Orthologs Important for Limiting Fungal Stresses Caused by Interacting Host Plants and Bacteria

We identified key genes needed for maintenance and growth and homed in on genes where there could be a competition between maintenance requirements (stress) and growth requirements. Such processes are synthesis of arginine, synthesis of DNA-bases, nitric oxide synthesis needing arginine, autophagy, DNA synthesis and DNA repair. Using procedures previously developed for the use of sets of downloaded transcriptomic data to test hypotheses concerning at what time under the course of infection of plants genes are expressed for the two pathogens Fusarium graminearum and Magnaporthe oryzae, we constructed a simplified regulatory network for these genes for both organisms. Our analysis shows that the transcription effort (cost) to maintain the fungal cells (maintenance) are high before infection and in early infection. During the following biotrophic phase maintenance cost drops for later in the transition to the necrotrophic phase increase dramatically. Finally, in the necrotrophic phase, maintenance is lower again despite the high growth rate that can also cause stress. The expressions of all identified genes behaved almost similar for both fungi except the DNA repair genes PARP/PARG that was not responding or absent in the mainly clonal M. oryzae which might indicate this species is more subject to evolution by point mutations than F. graminearum where sexual reproduction is frequent. The potential consequences of these different roles for PARP/PARG in the development and the accelerated breakage of host species resistance in a Red Queen dynamics scenario is discussed. Our analysis demonstrates the possibility to use large transcriptome datasets and co-regulations between key genes to test hypotheses and discusses the advantages with this technique as complement to molecular techniques employing knockouts and over-expression of target genes to suggest gene roles.
A statistical study of poly(ε‐caprolactone) crystallinity in poly(ε‐caprolactone)–silica sol–gel materials and their in vitro calcium phosphate‐forming ability

Composite poly(e-caprolactone) (PCL)–silica materials for potential use in orthopaedic applications have been prepared by a sol–gel method using an experimental design approach to investigate the effect of synthesis variables, separately and together, on the physical form of the organic polymer. A combination of differential scanning calorimetry, X-ray diffraction and Fourier-transform infrared methods were used to obtain information on the arrangement of the organic polymer in the hybrid material. As our studies investigated the effect of synthesis variables simultaneously, it was possible to establish that the increase of tetraethyl orthosilicate (TEOS)/PCL and HCl/TEOS molar ratios decreased the poly(e-caprolactone) crystallinity and provided for a better mixing of the two phases. At a mechanistic level it was possible to show that increase in catalyst content affected the condensation of silicon containing species. In vitro calcium phosphate-forming ability tests using the static biomimetic method have been carried out on selected PCL–silica sol–gels. In vitro bioactivity was only observed for PCL–silica sol–gel composites with high silica content (30% weight). Changes in catalyst levels had a smaller but still significant effect. Calcium phosphate formation on largely non-porous surfaces is proposed to occur via the formation of a silica sol–gel layer, and is influenced by the topography and the chemistry of the materials surface. Copyright © 2003 Society of Chemical Industry
Comparative Study of Molecular Mechanics and Theoretical Conformational Analysis of a New 16-Crown-5 Ether via X-ray Crystallography and NMR Spectroscopy

A molecular comparative study and a conformational analysis of a new 16-crown-5 ether were conducted using X-ray crystallography and NMR spectroscopy. The resulting X-ray crystal structure of the cyanoethyl sym-dibenzo-16-crown-5 ether showed three important conformational isomers, which are stable conformations not commonly seen in X-ray crystallography. The B3LYP/6-31G* method of the Gaussian 98 package program was also applied to study the new cyanoethyl sym-dibenzo-16-crown-5 ether. Theoretical conformation analysis was conducted using molecular mechanics and density functions to determine the relative stabilities of the three isomers of the cyanoethyl sym-dibenzo-16-crown-5 ether. The optimal geometric structure of the compound was determined. Reasonable agreement between the calculated values of the molecule mechanics and those obtained from the X-ray crystal structure was found. The ionization potentials, higest occupied molecular orbital and lowest unoccupied molecular orbital energies, energy gap.
Conversion of Bio-butanol to Syngas via Filtration Combustion

Deriving hydrogen from biomass, which is renewable, domestically-produced and potentially carbon-neutral, is critical if hydrogen-consuming devices are to be used at a large scale while avoiding the negative effects of continued reliance on fossil fuels. Although hydrogen is quite abundant in nature, it is generally bound to other chemical species in larger molecules that must be processed to produce diatomic hydrogen. In this paper, we present experimental results for the conversion of butanol to a hydrogen-rich syngas. In contrast to traditional technologies based on catalysts, which may be poisoned by fuel impurities, we use filtration combustion in a noncatalytic porous media reactor to produce syngas. We compare the results for butanol to our previous results obtained with ethanol. Because the focus of this study is on the production of syngas, our primary results are the hydrogen yield, carbon monoxide yield, and the energy conversion efficiency as functions of equivalence ratio. In addition, we experimented with mixtures of butanol and water, which require less energy to produce than pure butanol. This study is intended to increase the understanding of liquid biofuel filtration combustion for syngas production.
Effect of Catalyst Preparation on Carbon Nanotube Growth

A highly dispersed Ni–Fe/Al2O3 catalyst was prepared by glow discharge plasma treatment followed by thermal calcinations. With this plasma prepared catalyst, carbon nanotubes encapsulated with metal particle or filled with nickel nano-wire were produced. This is very different from the conventional catalyst, with which the normal multi-wall carbon nanotubes or nano-capsule chains were synthesized. The plasma preparation leads to a significant change in the interaction between metal and the support.
Diffusion behavior in Nickel-Aluminium and Aluminium-Uranium diluted alloys

Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy mechanism. In the context of the five-frequency model, CMST allows to calculate all the microscopic parameters, namely: the free energy of vacancy formation, the vacancy-solute binding energy and the involved jump frequencies, from them, we obtain the macroscopic transport magnitudes such as: correlation factor, solvent-enhancement factor, Onsager and diffusion coefficients. Specifically, we perform our calculations in f.c. c. diluted Ni-Al and Al-U alloys. Results for the tracer diffusion coefficients of solvent and solute species are in agreement with available experimental data for both systems. We conclude that in Ni-Al and Al-U systems solute atoms migrate by direct interchange with vacancies in all the temperature range where there are available experimental data. In the Al-U case, a vacancy drag mechanism could occur at temperatures below 550K.
Local fuel concentration, ignition and combustion in a stratified charge spark combustion in a stratified charge spark ignited direct injection engine: Spectroscopic, imaging and pressure-based measurements

Abstract A recently developed spark emission spec-troscopy technique has been used to measure the effects of fuel injection timing, spark timing and intake swirl level on the individual-cycle fuel concentration at the spark gap in a wall-guided spark ignited direct injection (SIDI) engine. The fuel-concentration measurements were made simultaneously with measurements of individual-cycle spark discharge energy and cylinder pressure. Endoscopic imaging of the fuel spray and high-speed imaging of combustion (both broadband and spectrally resolved) augment these quantitative data. For optimum engine operation, the fuel-air equivalence ratio at the spark gap just after spark breakdown is rich on average (〈φ〉 ≈1.4–1.5) and varies widely from cycle to cycle (∼25 per cent). The evolution with crank angle of the mean equivalence ratio and its cycle-to-cycle fluctuations are correlated with the cylinder pressure, heat release and imaging data to provide insights into fuel transport and mixture preparation that are important to understanding and optimizing ignition and combustion in SIDI engines. For example, causes of misfires and partial burns have been determined.
Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: A molecular dynamics study

The structure and dynamics of alkylammonium-intercalated smectites were simulated using molecular dynamics employing the clayff-CVFF force field, the reliability of which was firstly validated for these systems. The layering behaviors of alkyl chains confirm the scenarios of the monolayer, transition and bilayer configurations for short, medium-length and long carbon tails, respectively. In the systems without water, the alkylammonium groups are all anchored firmly above the surface six-member rings through H bonds between ammonium hydrogen and surface oxygen, and the alkyl tails are a little more mobile. With water involved, some ammoniums are dragged out of the potential barriers of the six-member rings by water molecules through the strong H bonds between water oxygen and ammonium hydrogen. The intercalated water scarcely affects the basal spacing, alkyl chain layering or alkylammonium dynamics. It is also found that the systems with alkyl chains of 11 to 14 exhibit the greatest density, resulting in the extremely limited mobility of the intercalated species.
Intrinsic and Functional Properties of a Gelling Gum from Dioclea reflexa: A Potential Pharmaceutical Excipient

Aims: Dioclea reflexa Hook F. , is a woody vine widely distributed within tropical Africa and South America, in Nigeria flour prepared from the seeds is used as a soup thickener. The objectives of this study were to extract and modify the native gum from the seeds of D. reflexa, and evaluate their physicochemical and functional properties as a potential pharmaceutical excipient.
Response to revievers

A common task in Lagrangian oceanography is to calculate a large number of drifter trajectories from a velocity field pre-calculated with an ocean model. Mathematically, this is simply numerical integration of an Ordinary Differential Equation (ODE), for which a wide range of different methods exist. However, the discrete nature of the modelled ocean currents requires interpolation of the velocity field :: in :::: both ::::: space :::: and :::: time, and the choice of interpolation scheme has implications for the accuracy and efficiency of the different numerical ODE methods. 5 We investigate trajectory calculation in modelled ocean currents with 800 m, 4 km, and 20 km horizontal resolution, in combination with linear, cubic and quintic spline interpolation. We use fixed-step Runge-Kutta integrators of orders 1–4, as well as three variable-step Runge-Kutta methods (Bogacki-Shampine 3(2), Dormand-Prince 5(4) and 8(7)). Additionally, we design and test modified special-purpose variants of the three variable-step integrators, that are better able to handle discontinuous derivatives in an interpolated velocity field. 10 Our results show that the optimal choice of ODE integrator depends on the resolution of the ocean model, the degree of interpolation, and the desired accuracy. For cubic interpolation, the commonly used Dormand-Prince 5(4) is rarely the most efficient choice. We find that in many cases, our special-purpose integrators can improve accuracy by many orders of magnitude over their standard counterparts, with no increase in computational effort. :::::::::: Equivalently, ::: the :::::::::::::: special-purpose ::::::::: integrators ::: can ::::::: provide ::: the :::: same :::::::: accuracy ::: as ::::::: standard :::::::: methods, :: at :: a ::::::: reduced :::::::::::: computational :::: cost. : The best results are seen for coarser 15 resolutions (4 km and 20 km), thus the special-purpose integrators are particularly advantageous for research using regional to global ocean models to compute large numbers of trajectories. Our results are also applicable to trajectory computations :: on ::: data : from atmospheric models. Copyright statement. TEXT
Oligofluorene -based electrophoretic nanoparticles in aqueous medium as a donor scaffold for fluorescence resonance energy transfer and white-light emission

Self-assembled, surfactant-free organic nanoparticles of an oligofluorene derivative with high colloidal stability were prepared in aqueous medium. The blue emission of the nanoparticles was tuned to white through fluorescence resonance energy transfer (FRET) by encapsulating an orange–red emitting dye (1 mol%) within the nanoparticle scaffold.
Crystal Structure and Electronic State of the DisorderedS=1 System (LixV1−x)3BO5withx≃0.3

Abstract The crystal structure and electronic state of the (Li x V 1− x ) 3 BO 5 system with x ≃0.3 have been explored through measurements of the X-ray four-circle diffraction, electron transport, and magnetization. The crystal data at 297 K show an orthorhombic structure with space group Pbam ; a =9.195(1) A , b =12.209(1)A , c =2.9922(9) A, and Z =4. The structure determined with the residual factors of R =0.017 and R w =0.018 for 1048 independent reflections is of a ludwigite type; Li and V atoms are located at the centers of an octahedron of oxygens with mixed occupancy, and the B atom resides in the middle of the oxygen triangles. The V–V bonded linear trimer may exist there. The variable-range-hopping-like transport and the transition from a localized state with S ≃1 to a spin-glass-like state are revealed, which are basically consistent with the structural aspect.
Highly efficient loading of doxorubicin in Prussian Blue nanocages for combined photothermal/chemotherapy against hepatocellular carcinoma

Prussian Blue-based nanoparticles have been explored as the new generation of NIR-driven photothermal conversion agents (PTCAs) for cancer treatment. However, PTT treatment alone has limited therapeutic efficiency since it could not eliminate tumor cells completely. In this paper, we synthesized Prussian Blue nanocages (PBNCs) loaded with doxorubicin (DOX) (referred to as PBNCs–DOX nanocomposites) as efficient drug delivery vehicles, combining the photothermal therapy function of Prussian Blue and the chemotherapy function of DOX to enhance the therapeutic efficiency against hepatocellular carcinoma (HCC). The prepared PBNCs–DOX nanocomposites were characterized by TEM and FT-IR spectroscopy. Fluorescence intensity (FI) measurements determined that the loading content of DOX in PBNCs was as high as 33.0 wt% and that the loading efficiency was up to 88.4%. The DOX release from the PBNCs could be triggered by the environmental pH and near infra-red (NIR) laser irradiation. An in vitro cytotoxicity assay demonstrated that the PBNCs–DOX nanocomposites had significantly higher killing efficacy against HepG2 cells in the presence of NIR irradiation, than those in the absence of NIR irradiation or those in the presence of NIR irradiation but treated with PBNCs rather than PBNCs–DOX nanocomposites. Therefore, PBNCs–DOX nanocomposites, which have integrated the photothermal therapy with the chemotherapy, might serve as promising dual-mode therapeutic agents for HCC treatment in the future.
Ring-structured thermoelectric module

A novel tube-shape thermoelectric module is fabricated from four ring-shaped thermoelements and its performance in electrical power generation is evaluated by measuring the power output as a function of temperature differences across the device. A theoretical model of the proposed configuration is established and employed for data analysis. The result indicates that a tube-shape thermoelectric module could achieve similar performance to that of a conventional plate-like module, and has an advantage in applications when heat flows in a radial direction.
Gas‐Surface Interactions and Field‐Ion Microscopy of Nonrefractory Metals

The performance of the helium field‐ion microscope depends critically upon accommodating He atoms of 0.15‐eV kinetic energy to the specimen tip. The small accommodation coefficient requires the field‐trapped He atom to make several hundred contacts with the cold tip surface. The hopping He atoms diffuse preferentially to tip regions where the high local field permits ionization before full accommodation is reached. Improved accommodation is achieved with the provision of an intermediate collision partner in the form of adsorbed neon or, preferably, hydrogen or deuterium. Now a high‐resolution He ion image is obtained at 70% of the field used before. As the addition of hydrogen promotes field evaporation, its partial pressure must be carefully controlled to achieve image stability of the nonrefractory metals. Low‐field evaporation by the hydrogen reaction permits easy conditioning of the tip surface of the nonrefractory transition metals so that artifacts caused by yielding to He evaporation field stress a.
Mutual Interactions of Sulfate, Oxalate, Citrate, and Phosphate on Synthetic and Natural Allophanes

In soil environments, particularly at the soil-plant interface, organic and inorganic ligands may compete with each other for sorption sites onto soil components. The interaction between two or more ligands has a great importance for understanding the adsorption/desorption processes of a given ligand in soil. We studied the mutual interaction of sulfate (SO 4 ), oxalate (OX), citrate (CIT), and phosphate (PO 4 ) in binary and ternary systems on synthetic and natural allophanic samples at different pH values (4.0-7.0). The adsorption capacity of SO 4 , CIT, and OX (in the order listed) was much lower than that of PO 4 , but CIT decreased the zero point charge (ZPC) more than OX, meanwhile PO 4 increased the ZPC, whereas SO 4 did not change the ZPC of the sorbents. The adsorption of SO 4 was strongly inhibited in the presence of equimolar amounts of OX, CIT, or PO 4 even at low surface coverage of all the ligands. The lower the final pH of the binary systems, the greater the inhibition of SO 4 adsorption. The capacity of CIT to prevent SO 4 adsorption (ranging from 22-63%) was similar or slightly greater than that of PO 4 (ranging from 25-48%) but clearly higher than OX (ranging from 20-42%). On the contrary, SO 4 very poorly prevented the adsorption of the other ligands (usually lower than 10%). The effectiveness of the other ligands in retarding or inhibiting SO 4 adsorption on an Andisol sample containing 40% allophane decreased with increases in the reaction time. However, even after 15 d of reaction CIT (38%) prevented SO 4 adsorption more than PO 4 (27%) or OX (12%) did. Our results seem to demonstrate that changes in the electric potential of the surfaces after the addition of anions, as well as competition for adsorption sites, affected the reduction in adsorption of SO 4 and the other ligands. However, competition in adsorption with SO 4 for common adsorption sites was greater for the organic ligands than for PO 4 , because the surface coverage of PO 4 was particularly low with respect to that of SO 4 , CIT, and OX.