Miracle-dz/UniFAR-FTUs huggingface dataset:
NMR studies of laser-polarized xenon gas flow in porous and granular media

1. Gas Flow NMR in Porous Media • NMR studies of gas flow are a powerful probe of hydrodynamic flow and dispersion in porous media, granular flows and segregation processes – Porous media flow characterized by Peclet number: Pe = vL/D (diffusive time / coherent flow time) v = velocity, D = diffusion coefficient, L = pore size – Use of gases, with D ~ 1000 times lower than liquids, allows exploration of small Pe regime, where diffusive displacements ~ flow displacement, and where both displacements ~ pore size. – This regime is relatively unexplored due to difficulty probing such a system. – We are conducting NMR studies of laser-polarized gas flow, to characterize flow regimes and phenomena that can be observed 2. Experimental Setup • Sample held in sealed container, placed in RF coil and put in 4.7 T NMR magnet. • Sample inlet connected to polarization cell, sample outlet connected to mass flow controller and vacuum pump.
High-Speed Separation of Antisense Oligonucleotides on a Micromachined Capillary Electrophoresis Device

A micromachined chemical analysis device based on capillary electrophoresis has been successfully used for very fast size separation of a synthetic mixture of fluorescent phosphorothioate oligonucleotides ranging from 10 to 25 bases in length. The device consists of a channel system which has been formed in the surface of a glass plate by a standard photolithographical process. An integrated volume-defined sample injector allowed for unbiased electrokinetic introduction of sample plugs of 150-μm length (corresponding sample volume, 90 pL) into the separation channel. This well-defined injection procedure, in combination with the application of high electric fields of up to 2300 V/cm, resulted in size separation of single-stranded oligonucleotides in less than 45 s when a separation distance of 3.8 cm was used
Treatment of a dyeing wastewater from a woolen mill using an A/O membrane bio-reactor

An anaerobic/oxic membrane bioreactor (A/O MBR) was used for treatment of dyeing wastewater from a woolen mill. COD and color of the wastewater were 54—473 mg/L and 40—400 dilution time (DT) respectively. The ratio of BOD 5/COD was less than 0.13. By the A/O MBR process, the average removal of COD, BOD 5, color and turbidity was 82%, 96%, 71% and 99%, respectively. The average COD, BOD 5, color and turbidity of effluent was 37 mg/L, 0.8 mg/L, 40 DT and 0.44 NUT respectively. The effluent COD met the local standard of reuse water in Beijing, China. The average COD volume load of the anaerobic biological tank was 0.0483 kgCOD/(m 3·d) and that of the aeration tank of the MBR was 0.3589 kgCOD/(m 3·d). The sludge load of the MBR was 0.19 kgCOD/(kg·MLSS·d) on average and the maximum of that was 0.4 kgCOD/(kg·MLSS·d). The flux of the A/O membrane bioreactor could be remained at larger than 50 L/(h·m 2·0.1MPa). The results indicated that A/O membrane bioreactor has technical feasibility for treatment of woolen mill wastewater.
D3+ rovibrational levels and spectra for the adiabatic 1 1A′ and 1 3A′ electronic states

Rovibrational states of D3+ for the 1 1A′ ground singlet and first triplet 1 3A′ electronic states are computed using previously reported accurate global potential energy surfaces. The differences with respect to experimental transition frequencies obtained for D3+ (1A′) are, in general, smaller than those obtained for H3+ (1A′), what allows to determine an upper limit of the error of the potential energy surface, independently of adiabatic corrections. For the 1 3A′, which has three degenerate minima at collinear configuration, the tunneling splittings are evaluated and compared with those obtained for the lighter H3+ isotopomer.
Influence of selenium speciation on its bioavailability from food and food supplements

Like the moon after which it has been named – Selene in Greek –, selenium is an element that has a brigh and a dark side. This oligo-element is essential at a low to moderate level of intake, but becomes toxic at high doses. In Belgium, the recommended values for Se intake have been estimated to be 60 and 70 µg per day for adult women and men respectively. This level of intake is supposed to ensure the maximal activity of the antioxidant selenoenzymes glutathione peroxidases. The Se status of people differs considerably according to the regions of the world because of the heterogeneous repartition of Se in soils, resulting in variable Se contents in food. In Europe, Se content of soils is naturally low and Belgian people could therefore be at risk of Se deficiency. In addition to the dose, another important determinant of the Se impact on the organism is its speciation, i.e. the chemical form of Se. Different species have been shown to have distinct degrees of bioaccessibility, bioavailability, bioactivity and toxicity. This work aimed to improve the current knowledge about how the nature of Se species influences the degree of Se bioavailability, in the context of the Se status and food habits of the Belgian population. This research required the development of an analytical method of Se speciation analysis. This method consisted in an enzymatic ultrasonic-assisted extraction of Se, followed by a chromatographic separation of Se species by HPLC in an ion-pairing reversed-phase partitioning mode, and the final detection of 78Se by ICP-MS in the presence of H2 as a reaction gas. This work first permitted us to calculate that the average Se intake by the general adult Belgian population is 60 µg Se day-1, which is at the lower end of the range of recommended intake. Secondly, we measured decreasing degrees of bioavailability for SeMet > MeSeCys > selenate > selenite, and we showed that these degrees of bioavailability were the consequence of distinct modes of intestinal transport among Se species. Finally, we observed that the bioavailability of Se from different Se-enriched food supplements was generally low, especially for selenite-based ones. This work allowed us to formulate an opinion about the suitability of distinct forms of Se in the context of a Se enrichment of the diet, and opened the door to further research in relation to the species-dependence of Se health effects.
Principles of Toxicology: Environmental and Industrial Applications

CONCEPTUAL ASPECTS. General Principles of Toxicology (R. James, et al.). Absorption, Distribution, and Elimination of Toxic Agents (E. O'Flaherty). Biotransformation: A Balance between Bioactivation and Detoxification (M. Franklin & G. Yost). Hematotoxicity: Chemically Induced Toxicity of the Blood (R. Budinsky). Hepatotoxicity: Toxic Effects on the Liver (S. Roberts, et al.). Nephrotoxicity: Toxic Responses of the Kidney (P. Middendorf & P. Williams). Neurotoxicity: Toxic Responses of the Nervous System (S. Donkin & P. Williams). Dermal and Ocular Toxicology: Toxic Effects of the Skin and Eyes (W. Salminen & S. Roberts). Pulmonotoxicity: Toxic Effects in the Lung (C. Dallas). Immunotoxicity: Toxic Effects on the Immune System (S. Roberts & L. Adams). SPECIFIC AREAS OF CONCERN. Reproductive Toxicology (R. DeMott & C. Borgert). Mutagenesis and Genetic Toxicology (C. Teaf & P. Middendorf). Chemical Carcinogenesis (R. James & C. Saranko). Properties and Effects of Metals (S. Donkin, et al.). Properties and Effects of Pesticides (J. Britt). Properties and Effects of Organic Solvents (C. Teaf). Properties and Effects of Natural Toxins and Venoms (W. Kem). APPLICATIONS. Risk Assessment (R. James, et al.). Example of Risk Assessment Applications (A. Nye, et al.). Occupational and Environmental Health (F. Gerr, et al.). Epidemiologic Issues in Occupational and Environmental Health (L. Fleming & J. Bean). Controlling Occupational and Environmental Health Hazards (P. Middendorf & D. Jacobs). Glossary. Index.
Part i: an artificial neural network model of tuberculosis patient data part ii: a dft computational model of metal hydrides

ABSTRACT PART I—The data of tuberculosis patients and a control group were analyzed with the artificial neural network in order to find genetic factors which inhibit and promote the patient to developing drug resistant tuberculosis. The data came from populations in Kyrgyzstan containing genetic and physical records as well as the type of tuberculosis they had contracted. Three models based on the data were developed: first, a model which differentiates TB from control patients; second, a model which differentiates both TB and control patients; and finally, a model which distinguishes infiltrative from chronic type tuberculosis. Factors which influenced the prediction are given in the results. ABSTRACT PART II—The metal hydride is a capable candidate for mobile storage for hydrogen-powered vehicles. An artificial neural network has proved useful for many applications, and capable of much more in discovery of new materials. Because of its ability to generalize from examples presented to it, an ANN is a powerful tool for discovering new metal hydride combinations. An ANN can deduce quantitative structure property relationships for metal hydrides. The model found correlations between fundamental electronic and energy values modeled ab initio. Some of the properties successfully predicted with good correlation are: entropy, enthalpy, temperature at 1 atmosphere of pressure, pressure at 25°C, and the percent weight of hydrogen stored. The marriage of ANN to computational modeling produces good predictions for many important properties of metal hydrides.
Optimization of Wheat-Grape Seed Composite Flour to Improve Alpha-Amylase Activity and Dough Rheological Behavior

In this work, the response surface methodology was used to determine the optimum level of input variables, gluten deformation index (mm) and the level of grape seed flour (%) addition in wheat flour that improve falling number index and Mixolab dough rheological parameters. The full factorial model was the best compatible model which fitted to each response. A replacement dose of 4.08% in wheat flour with gluten deformation index value of 8.27 mm was found optimal. The influence of optimum values of variables on dough microstructure has been investigated using epifluorescence light microscopy.
Different ionic liquids favor different lignocellulosic biomass particle sizes during pretreatment t

Cotton stalks at four different particles sizes (<0.15 mm, 0.15–0.5 mm, 0.5–1.0 mm and 1.0–2.0 mm) were subjected to ionic liquid pretreatment via 1-ethyl-3-methylimidazolium acetate (EMIMAc) and 1-ethyl-3-methylimidazolium chloride (EMIMCl) followed by the enzymatic hydrolysis of pretreated biomass. The changes in crystalline structure, lignin content and digestibility of the pretreated samples were investigated in addition to the glucose yield obtained from cotton stalks. For EMIMAc pretreatment, the lowest glucose yield (57%) was obtained upon the pretreatment of cotton stalks having the smallest particle size prior to pretreatment (<0.15 mm) while cotton stalks with larger particle sizes gave higher glucose yields of which were at least 71%. On the contrary, EMIMCl pretreatment functioned more efficiently with cotton stalks having smaller particle sizes (<0.15 mm and 0.15–0.5 mm) where increasing the biomass particle size further caused a decrease in the glucose yield from approximately 49% to 33%, unlike the EMIMAc pretreatment. These differences in the glucose yields obtained for different ionic liquids suggest that the ideal particle size of biomass prior to pretreatment may change from one ionic liquid to another.
Assessment of the Partially Resolved Numerical Simulation (PRNS) Approach in the National Combustion Code (NCC) for Turbulent Nonreacting and Reacting Flows

This paper describes an approach which aims at bridging the gap between the traditional Reynolds-averaged Navier-Stokes (RANS) approach and the traditional large eddy simulation (LES) approach. It has the characteristics of the very large eddy simulation (VLES) and we call this approach the partially-resolved numerical simulation (PRNS). Systematic simulations using the National Combustion Code (NCC) have been carried out for fully developed turbulent pipe flows at different Reynolds numbers to evaluate the PRNS approach. Also presented are the sample results of two demonstration cases: nonreacting flow in a single injector flame tube and reacting flow in a Lean Direct Injection (LDI) hydrogen combustor.
Label‐free imaging of polymeric nanomedicines using coherent anti‐stokes Raman scattering microscopy

Nanoparticulate drug delivery is known to greatly improve the efficacy of pharmaceuticals and has found a wide range of applications with different administration methods including oral, intravenous, transcutaneous and ocular routes. However, the mechanisms by which these nanoparticles travel through, interact with, and modify tissues and how this relates to the improved drug performance are still unclear. These are critical questions that need to be answered to optimise the properties of future pharmaceuticals, dose rates and frequencies, and reduce potential side effects. Our ability to answer these questions is greatly hindered by the fact that there is currently no imaging modality available to directly visualise such small particles and the structure and function of the surrounding tissue, without the aid of contrast agents or highly invasive methods. Current imaging modalities derive image contrast of the nanoparticles and/or the surrounding tissues by means of external labels. We present coherent antistokes Raman scattering microscopy as a novel tool for imaging nanoparticle drug carriers against a background of biological tissues and cells.
Damage of Siloxanes on Ni‐YSZ Anode Supported SOFC Operated on Hydrogen and Bio‐Syngas

This work presents the poisoning effect of organic oxo‐silicon compounds (siloxanes) which are generally found in sewage biogas. Lifetime and durability associated with solid oxide fuel cell (SOFC) technology is strongly related to the amount of contaminants that reach the stack. Several experiments on Ni anode‐supported (AS) single cells are performed in order to clarify the mechanism of degradation and also the possibility of cell performance recovery. Three experiments focus on the degradation and recovery of AS Ni‐YSZ fed with H2, co‐feeding 5 ppm D4‐siloxane (octamethylcyclotetrasiloxane, C8H24O4Si4) as representative compound for the organic silicon species, at 800 °C. A fourth experiment focuses on the durability of the AS Ni‐YSZ cell with variable concentrations of the impurity (0–5 ppm), during steady state polarization (0.25 A cm−2) for 250 h, using simulated biogas‐reformate fuel H2/CO/CO2/H2O: irreversible degradation was observed with the D4‐impurity feed in the anode gas. Post‐test scanning electron microscopy (SEM) results indicate formation of SiO2(s) deposits, which block pores and reduce the TPB length.
Sterically crowded diphosphinomethane ligands: molecular structures, UV-photoelectron spectroscopy and a convenient general synthesis of tBu2PCH2PtBu2 and related species

A series of highly crowded symmetric and unsymmetric diphosphinomethanes R2PCH2PR′2, important ligands in transition metal chemistry and catalysis, namely tBu2PCH2PtBu2 (dtbpm, 1), Cy2PCH2PCy2 (dcpm, 2), tBu2PCH2PCy2 (ctbpm, 3), tBu2PCH2PiPr2 (iptbpm, 4) and tBu2PCH2PPh2 (ptbpm, 5), has been prepared in high yields, using a general and convenient route, which is described in detail for 1. Other than 4, which is a colourless liquid, these compounds are crystalline solids at room temperature. Their molecular structures have been determined by single crystal X-ray diffraction, along with that of the higher homologue of 1, tBu2CH2CH2tBu2 (dtbpe, 6). The solid-state structures of the dioxide of 1, tBu2P(O)CH2P(O)tBu2 (7), and of two phosphonium cations derived from 1, protonated [tBu2P(H)CH2PtBu2]+ (8+) and the chlorophosphonium ion [tBu2P(Cl)CH2PtBu2]+ (9+), are also described and show a distinct structural influence of the tetracoordinate P centres. The gas phase UV-photoelectron spectra of the diphosphines 1–6 have been measured. Their first two ionisation potentials are found to be nearly degenerate and all are in the low energy range from 7.5 to 7.8 eV. Comparison with related mono- and bidentate phosphines demonstrates that 1–6 are excellent σ-donors towards metals, in accord with their known coordination chemistry. Molecular geometries and electronic structures of the diphosphine systems have been studied by quantum chemical calculations and are compared to experiment. Unlike standard semiempirical methods (AM1, PM3, MNDO), which give rather poor minimum structures and seem inadequate for such sterically crowded systems, ab initio calculations (RHF/6-31G**) predict molecular geometries with reasonable accuracy and reflect the observed trends in experimental ionisation potentials.
Electronic properties of N- and C-doped TiO2

We present first-principles density-functional calculations for the electronic properties of nitrogen(N)-doped as well as carbon(C)-doped titanium dioxide (TiO2). We find that the bands originating from N (C) 2p states appear in the band gap of TiO2, but the mixing of N (C) with O2p states is too weak to produce a significant band-gap narrowing. Our results are consistent with several recent experimental data of N-doped TiO2, where the absorption of visible light is due to isolated N2p states above the valence-band maximum of TiO2 rather than due to a band-gap narrowing.
Characterising natural organic matter flocs

Using a dynamic optical technique and settling column apparatus, natural organic matter floc structural characteristics were monitored and evaluated over a one year period to monitor the seasonal variation in floc structure at optimum coagulation dose and pH. The results show that flocs changed seasonally with different growth rates, size, response to shear and settling rate. Autumn and summer flocs were shown to be larger and less resistant to floc breakage when compared to the other seasons, suggesting reduced floc strength. Floc strength was observed to increase with smaller median floc size. The results of the settling tests indicated that the autumnal flocs were of a more open structure which helped to explain why they settled faster. In summary, the autumnal flocs had significantly different floc characteristics although it was difficult to relate the floc structure with the incoming water characteristics.
Phase Equilibria in the Na2O–CaO–SiO2 System

Equilibrium phase relations in the Na2O–CaO–SiO2 system at <50 wt% SiO2 concentrations have been experimentally investigated at temperatures between 1200° and 1400°C. The liquidus temperature was determined with differential scanning calorimetry. The equilibrated samples were quenched with high-pressure nitrogen, and examined with electron probe X-ray microanalysis and X-ray diffraction. Based on the experimental results, the liquidus surface projection has been constructed for this temperature range. Six primary phase fields, Ca2SiO4, Ca3Si2O7, CaSiO3, Na2Ca2Si3O9, Na2Ca2Si2O7, and Na2CaSiO4 were identified. The ternary eutectic point of Na2Ca2Si3O9, Na2Ca2Si2O7, and Na2CaSiO4 was determined to be at 1258°C with the composition of 22.5 wt% Na2O, 34.5 wt% CaO, and 43.0 wt% SiO2. The ternary invariant point of the Na2Ca2Si3O9, Na2Ca2Si2O7, and CaSiO3 was established at 1245°C with the composition of 11.8 wt% Na2O, 41.6 wt% CaO, and 46.6 wt% SiO2. The crystalline phase Na2Ca3Si2O8 was also identified in the system.
Removal of reactive dye from aqueous solutions by adsorption onto activated carbons prepared from oak sawdust

Activated carbons prepared from oak sawdust, a timber industry waste, have been examined for the removal of remazol brilliant blue (RB) dye from aqueous solutions through batch adsorption technique. Activated carbons were prepared from oak sawdust by chemical activation with 10% HNO3 (AC1) followed by pyrolysis at 500°C in the absence of air and by physical activation at 500°C in the absence of air (AC2). Activated carbons were characterized by SEM, BET and FTIR. Also pHpzc was followed by pyrolysis at 500°C in the absence of air and by physical activation at 500°C in the absence of air for both activated carbons was determined. The effect of pH, adsorbent dose, agitation speed, contact time and initial dye concentration on remazol blue (RB) adsorption were studied. Equilibrium data were fitted to Langmuir, Freundlich and Temkin isotherm models. The equilibrium data were best represented by the Langmuir isotherm model. The kinetic data were fitted to pseudo-first-order, pseudo-second-order, Elovich and in.
Propriedades fotofísicas de substituintes aromáticos em derivados da N-metil-1,8-naftalimida: uma correlação entre dados teóricos e experimentais

The compounds N-methyl-1,8-naphthalimide (NI), 4-phenoxy-N-methyl-1,8naphthalimide (PNI) and 4-naphthoxy-N-methyl-1,8-naphthalimide (NNI) were synthesized and characterized by usually technique for organics compounds. The steady state and time-resolved photophysical properties of the compounds were studied. Both absorption and fluorescence spectra are red-shifted when the electron donor phenoxy and naphthoxy group is introduced at C-4 position. When compared to NI, the spectral shift in acetonitrile for PNI and NNI is 27 and 28 nm for the absorption, and the fluorescence emission is 50,2 and 65,4 nm, respectively. The compounds PNI and NNI show high quantum yields in non-polar aprotic solvents (φ = 0,500,92), and low ones in polar non-protic and protic solvents (φ = 0,12-0,014), which can be assigned to stabilization of the singlet state (S1). The emission intensity of the PNI and NNI decrease by addition of water to dioxane solution, and the fluorescence quenching occurs by combination of dynamic and static contribution ascribed to specific solute–solvent interaction. The substituent donor-acceptor character has been evaluated by means of cyclical voltammetry showing that PNI in the ground state has a the higher donor character than NNI, since the reduction potentials are –1,187 and – 0,985 V, respectively. As an attempt to comprehend the behavior of these substituents, Density Functional Theory (DFT) calculations were performed. These calculations suggest that the photophysical properties oh the compounds may be intrinsically related to their geometries, thus explaining the more pronounced shift on the emission spectra, as a consequence of a higher degree of conjugation between the substituent aromatic-group and naphthalimide moiety.
Colour diversification in octocorals based on conjugated polyenes: A Raman spectroscopic view

Polyenic pigments in octocorals have been investigated by Raman spectroscopy using laser excitation at 532, 785 and 1064 nm. The spectral features suggest the structural nature of carotenoids from Phyllogorgia dilatata, Leptogorgia punicea, Muricea atlantica, Carijoa riisei and conjugated polyenals from L. punicea, L. setacea, Muricea flamma and Renilla muelleri. The observed vibrational bands at ca. 1540–1520 ν1(C=C), 1159 ν2(C–C) and 1005 cm−1 ρ3(C–CH3) were assigned to carotenoids, whereas the identification of non-methylated conjugated polyenals have been proposed due to two major Raman bands at ca. 1500 and 1120 cm-1, assigned to ν(C=C) and ν(C–C), respectively. Copyright © 2012 John Wiley & Sons, Ltd.
Effect of gross domestic product and income of personal consumption

Considering the fact that personal consumption has a significant share in aggregate consumption of the country, the focus of research is the analysis of some factors on it. The research topic dependence of individual consumption, on the one hand and GDP and incomes of the population, on the other side. The aim of this research is qualitative and quantitative evaluation of the impact of changes in GDP and population income on consumption. Kind of analysis proved the significant influence of the analyzed factors on individual consumption, which indicates the importance of increasing GDP and economic growth to macroeconomic stability.