Miracle-dz/UniFAR-FTUs huggingface dataset:
Development of a high spatial selectivity tri-polar concentric ring electrode for Laplacian electroencephalography (LEEG) system

Brain activity generates electrical potentials that are spatio-temporal in nature. Electroencephalography (EEG) is the least costly and most widely used non-invasive technique for diagnosing many brain problems. It has high temporal resolution but lacks high spatial resolution. The surface Laplacian will enhance the spatial resolution o f EEG as it performs the second spatial derivative o f the surface potentials. In an attempt to increase the spatial selectivity, researchers introduced a bipolar electrode configuration using a fivepoint finite difference method (FPM) and others applied a quasi-bipolar (tri-polar with two elements shorted) concentric electrode configuration. To further increase the spatial resolution, the nine-point finite difference method (NPM) was generalized to tri-polar concentric ring electrodes. A computer model was developed to evaluate and compare the properties o f concentric bipolar, quasi-bipolar, and tri-polar electrode configurations, and the results were verified with tank experiments. The tri-polar configuration was found to have significantly improved spatial localization. M ovement-related potential (MRP) signals were recorded from the left pre-frontal lobes on the scalp o f human subjects while they performed fast repetitive movements. Disc, bipolar, quasi-bipolar, and tri-polar electrodes were used. MRP signals were
Molecular simulations of porous coordination network-based mixed matrix membranes for CO2/N2 separations

In this study, the challenge of selecting porous coordination networks (PCNs) as filler particles in mixed matrix membranes (MMMs) was examined using molecular simulations. PCNs are promising nanoporous materials in gas separations because of their tunable pore sizes, high porosities, good thermal and mechanical stabilities. Gas permeability and selectivity of 200 new MMMs composed of 20 different PCNs and 10 different polymers were calculated for CO2/N2 separation. We showed that selecting the appropriate PCN as filler particles in polymers results in MMMs that have high CO2/N2 selectivities and high CO2 permeabilities compared with pure polymer membranes. Several PCN/polymer MMMs were identified to exceed the upper bound established for CO2/N2 separation. Effect of framework flexibility of PCNs on the performance of MMMs was also examined. Results showed that considering the flexibility of PCNs is important for predicting gas permeability of pure PCNs but has less significance for predicting gas permeability of PCN-filled MMMs whenever the PCN volume fraction is low. For rapid screening of PCN/polymer MMMs, flexibility of the fillers can be neglected as a reasonable approximation if the filler volume fraction is < 0.3. The methods introduced in this study will create many opportunities for selecting PCN/polymer combinations for MMMs with useful properties in CO2 separation applications.
The protective effects of ginkgo leaf extract on CCl 4 -induced liver injury in mice

Ginkgo leaf extract were studied for their protective effects against liver injury induced using carbon tetrachloride (CCl 4) in mice. Mice were administered CCl 4 by intraperitoneal injection and received a normal diet or normal diet with various Ginkgo leaf extract. Ginkgo leaf extract significantly reduced the liver damage and improving immunity activities by increasing liver index, B lymphocyte transfer index, Natural killer cell activity and phagocytic activity and decreasing liver IL-1β and TNF-α levels in a dose dependent manner. These results suggested that Ginkgo leaf extract may protect the liver against CCl 4induced injury by enhancing immunity activity.
Incorporating amylopectin in poly(lactic acid) by melt blending using poly(ethylene‐co‐vinyl alcohol) as a thermoplastic carrier. (I) morphological characterization

In this study, the possibility of using a biodegradable grade of thermoplastic poly(ethylene-co-vinyl alcohol) with high (71 mol %) vinyl alcohol (EVOH-29), as a carrier to incorporate the renewable and biodegradable component amylopectin (AP) into poly(lactic acid) (PLA) through melt blending, was investigated. The effect of using a plasticizer/compatibilizer (glycerol) in the blend systems was also investigated. In a first step, the EVOH/AP blends were produced and thereafter, in a second step, these were mixed with PLA. In this first study, the blend morphology was investigated using optical microscopy, scanning electron microscopy and Raman imaging spectroscopy and the thermal properties were measured by differential scanning calorimetry. Despite the fact that EVOH and AP are both highly polar, their blends were immiscible. Still, the blends exhibited an excellent phase dispersion on a micron level, which was enhanced further by the addition of glycerol. A good phase dispersion was finally observed by incorporation of the latter blends in the PLA matrix, suggesting that the proposed blending route can be successfully applied for these systems. Finally, the Differential scanning calorimetry (DSC) data showed that the melting point of EVOH dropped in the EVOH/AP blends, but the properties of the PLA phase was still relatively unaffected as a result of blending with the above components.
Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids

Molecular dynamics techniques were used to study oligomers that mimic cellulose and various derivatives in the amorphous phase, including cellulose (C), methyl cellulose (MC), hydroxypropyl cellulose (HPC), and carboxymethyl cellulose (CMC). Densities and solubility parameters were determined for a series of oligomers with increasing chain length. Both properties were found to change linearly with the degree of polymerization (from monomers to dodecamers). Extrapolated predictions of the densities (g/cm3) for long chain polymers are: C, 1.42; MC, 1.33; HPC, 1.30; and CMC, 1.42. Computed values for the solubility parameter (MPa1/2) are: C, 25.39; MC, 21.43; HPC, 21.70; and CMC, 24.35. We also evaluated the sensitivity of the solubility parameter to changes in the calculated density and found the dependence to be significant. The calculated solubility parameters were evaluated against experimental and other theoretical values as well as against selected ionic liquids comprised of cations in the imidazolium family and the chloride and trifluoroacetate anions.
Peptidomimetic organocatalysts: efficient Michael addition of ketones onto nitroolefins with very low catalyst loading

The syntheses of two novel peptidomimetic triazole-based organocatalysts that work for the asymmetric conjugate addition of cyclohexanone to nitroolefins are described. The catalysts worked with very low loading (0.5 mol%) in the absence of any additives to provide high diastereo- and enantio-selectivities.
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

A new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described. In it the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time. Results for 167 molecules are reported. Parameters are currently available for C, H, 0, and N.
Equation of state for the viscosity of Lennard‐Jones fluids

A one-parameter model constitutive transport equation for the viscosity of the Lennard-Jones (L-J) fluid that is accurate for all equilibrium states of liquid and gas is proposed: The form of this equation is based upon the soft-sphere scaling laws for the residual density-dependent viscosity discovered originally by Ashurst and Hoover and uses their empirical coefficient (CAH). Enskog's density-independent limit theoretical term (η0) is included to reproduce the viscosity in the limit of zero density accurately. Remaining discrepancies at low temperatures, for both gas and liquid densities, are largely removed when the linear-density Rainwater-Friend coefficient is added. The equation is comparable in accuracy to the 24-parameter empirical equation of state proposed by Rowley and Painter. Comparison with this correlation and previous MD results reveals a discrepancy near the triple point. To test the equation, new MD data for three fluid states are reported. Here, the viscosity is computed from time correlation functions resolved into the single-particle auto- and cross-correlation terms. It is found that, at high density (ρ* > 0.8), the cross–correlations extend beyond 7σ (molecule diameters) and oscillate in sign. This explains the wide scatter of previous MD viscosities for small L-J systems. © 2005 American Institute of Chemical Engineers AIChE J, 2006
Landscape‐scale modelling of erosion processes and soil carbon dynamics under land‐use and climate change in agroecosystems

Soil organic carbon (SOC) sequestration and soil redistribution are linked to soil properties, land use, farming system and climate. In a global‐change context, landscape and climate changes are expected and will most probably have impacts on changes in the soil. Soil change was simulated from 2010 to 2100 in an 86‐ha hedgerow landscape under different scenarios of landscape and climate changes. These scenarios combined contrasting land uses, hedgerow networks and climates. Two models were combined to evaluate the impact of these scenarios on soils: LandSoil, a soil redistribution model, and a SOC model based on RothC‐26.3. A soil thickness of 105 cm was considered. The results indicate that the main factor influencing soil degradation was land‐use change: when compared with the baseline business‐as‐usual landscape, the landscape with the most intensive agricultural systems had the greatest soil erosion (+0.26 t ha−1 year−1) and reduced mean SOC stocks (−17 t ha−1 after 90 years). The second significant factor was climate change, followed by hedgerow network density. Sensitivity to climate change differed between landscapes, and the most sensitive were those with continuous winter wheat. The results indicate that a hedgerow landscape is well adapted to protect soil (regarding carbon storage and soil erosion) in a context of climate change. However, this type of landscape is highly sensitive to cropping intensification and should be protected.
Prediction of silage feeding value from the analysis of the herbage at ensiling and effects of nitrogen fertilizer, date of harvest and additive treatment on grass silage composition

The prediction of silage feeding value from the analysis of herbage at ensiling and the effects of rate of nitrogen (N) fertilizer, date of harvest and treatment additive at ensiling on fermentation, dry matter (DM) recovery and effluent production were evaluated in a factorial experiment. Herbage was harvested from 75 plots, laid out in three replicate blocks of 25, from the primary growth of a predominantly perennial ryegrass sward. The plots received 72, 96, 120, 144 or 168 kg N/ha and were harvested on 10, 17, 24 or 31 May or 7 June. Herbage was ensiled for 176 days in laboratory silos (6 kg capacity), either untreated or treated with formic acid or a bacterial inoculant, each applied at 3 ml/kg herbage. Increasing the rate of N fertilizer and delaying harvest date increased herbage DM yield but decreased silage digestible organic matter digestibility (D-value) and intake potential (P < 0·001). Increasing the rate of N fertilizer increased crude protein (CP), acid insoluble N (AIN) (P < 0·001), acid detergent fibre (ADF) (P < 0·01) and acid detergent lignin (ADL) concentrations but had no statistically significant effect (P > 0·05) on pH or the concentrations of ammonia N, lactic or volatile fatty acids. Delaying harvesting date decreased CP, AIN and ADF concentrations (P < 0·001) and effluent DM losses (P < 0·001). Treatment with either formic acid or inoculant decreased silage pH and the concentrations of ammonia N, acetic acid and propanol and increased AIN, ethanol, neutral detergent fibre (NDF), ADF and cellulose concentrations, effluent volume, DM losses and intake potential. Formic acid treatment decreased D-value (P < 0·001), whereas inoculant treatment was not statistically significant (P > 0·05). For potential silage and metabolizable energy (ME) intakes and D- value, strong positive correlations (P < 0·001) were identified with herbage pH, buffering capacity and concentrations of CP, AIN, true protein nitrogen (TP), while negative correlations (P < 0·001) were identified with herbage yield and concentrations of NDF and hemicellulose. With untreated silages, strong positive correlations (P < 0·001) were identified between silage pH and herbage pH and concentrations of AIN, buffering capacity, ash, TP and negative correlations (P < 0·001) were identified with herbage DM yield and concentrations of DM and WSC. Herbage yield and concentrations of NDF, TP, DM and nitrate N provided the best linear relationship for predicting potential ME intake of the resultant untreated silages (R2 = 0·94). It is concluded that delaying harvest date had the most detrimental effect on silage feeding value, although this effect was partially overcome by reducing the rate of fertilizer N and use of either an inoculant or formic acid additive. Silage feed value was also highly correlated with the protein and fibre fractions, ash, buffering capacity and pH of the herbage at ensiling.
Activated carbon is an electron-conducting amphoteric ion adsorbent

Electrodes composed of activated carbon (AC) particles can desalinate water by ion electrosorption. To describe ion electrosorption mathematically, accurate models are required for the structure of the electrical double layers (EDLs) that form within electrically charged AC micropores. To account for salt adsorption also in uncharged ACs, an "attraction term" was introduced in modified Donnan models for the EDL structure in ACs. Here it will be shown how instead of using an attraction term, chemical information of the surface structure of the carbon-water interface in ACs can be used to construct an alternative EDL model for ACs. This EDL model assumes that ACs contain both acidic groups, for instance due to carboxylic functionalities, and basic groups, due to the adsorption of protons to the carbon basal planes. As will be shown, this "amphoteric Donnan" model accurately describes various data sets for ion electrosorption in ACs, for solutions of NaCl, of CaCl2, and mixtures thereof, as function of the external salt concentration and of the cell voltage between two AC electrodes in a process called capacitive deionization (CDI). The amphoteric Donnan model can be used to relate the conditions of activation treatment and electrode preparation (which both influence the carboxylic acid content) to the EDL-structure and desalination performance of ACs.
Measurement of arsenic species in environmental, biological fluids and food samples by HPLC-ICPMS and HPLC-HG-AFS

The importance of measuring arsenic (As) species has been appreciated for a long time mainly because of the wide spread knowledge of arsenic's toxicity and its use as a poison. Increasingly health, environmental and food regulations have been written around As species rather than total concentrations. Knowledge of As speciation is important as the chemical form of As controls its bioavailability, toxicity, mobility and therapeutic benefits. Arsenic is present as inorganic (arsenate, arsenite, thioarsenates), complexed (arsenic glutathionines and phytochelatins), low molecular weight (monomethylarsonate, dimethylarsenate, arsenobetaine, arsenocholine etc.) and high molecular weight (arsenic hydrocarbons and arsenic phospholipids) species. In this review we cover the intergrity of As species during collection, storage, sample preparation and measurement by HPLC-ICPMS and HPLC-HG-AFS. It is essential to ensure that As species, especially in waters and sediments, are not artefacts of the preservation or extraction procedure. Most samples can be stored frozen (−20 °C), but the stability of water and sediment samples is matrix dependent and depends on preservation technique applied. Arsenic cannot be extracted from samples using a single set of conditions but must be optimised for each sample type. Methanol–water mixtures with microwave heating are commonly used to extract polar As species from tissues while As-lipids required a non-polar solvent. Dilute acid can be used to increase the efficiencies of extraction of hard to extract tissue As species. Freeze drying is suitable for the drying of biotic material while sediments should not be dried before analysis. Extraction efficiencies are critically dependent on particle size. Polar As species have a wide variety of ionic characteristics thus complimentary chromatographic approaches utilising ion-exchange or reverse phase columns with modifiers are needed to separate all the As species. Arsenic-lipids require the use of a reverse phase column and gradient elution with high concentrations of organic solvents and require compensation for carbon enhancement effects in the ICPMS. Care must be taken that chromatographic peaks are not misidentified and matrix interferences accounted for that may influence quantification. Finally, to ensure accurate results, mass balances and extraction and column recoveries need to be determined at all steps. Methods need to be evaluated using As spikes and certified reference materials to provide a means of assessing the quality of results.
Validity of actinometry to measure N and H atom concentration in N2-H2 direct current glow discharges

The validity of actinometry to measure N and H atoms in nitrogen-hydrogen direct current (dc) glow discharges was investigated. The experiments were conducted in positive columns of dc glow discharges, in mixtures of N2-xH2, where x varies from zero to one, pressures between 133.33 and 533.32 Pa and discharge currents from 1 to 50 mA. The electric fields were measured by electric probes (17 V cm-1<E<32 V cm-1), and the gas temperatures (490 K<Tg<910 K) were deduced from the rotational transitions of molecular-band systems. The actinometry was performed using argon as the actinometer gas and compared with laser induced fluorescence measurements of ground-state atoms, in order to establish the limits of the validity of actinometry. A theoretical approach was used in order to interpret the behaviour of the emission lines. In nitrogen-hydrogen positive columns, the actinometry method indicated the correct behaviour of the N atoms density in the range of zero to one for x and for H atoms in the region from x = 0 to x = 0.2.
Hydroxylated Linear Polyurethanes Derived from Sugar Alditols

A set of linear [m,n]-type polyurethanes was synthesized by reaction of HDI or MDI with conveniently protected sugar alditols L-threitol (LTh), L-arabinitol (LAr) and xylitol (Xy). M n of the resulting polyurethanes ranged between 10 000 and 60 000 with polydispersities around 2. They were thermally stable, showing no decomposition up to temperatures near 300 °C. They all were amorphous polymers with Tg highly dependent on the constitution of the diisocyanate, but scarcely dependent on the structure of the alditol. Hydrogenation of the LThBn-HDI polyurethane yielded partially debenzylated products with Tg values ranging between 20 and 30 °C. Fully benzylated polyurethanes showed high resistance to hydrolytic degradation, whereas polyurethane with free hydroxyl side groups degraded significantly in saline buffer at pH -10 and 37 °C.
Enhanced Photocatalytic Performance of Brookite TiO2 Macroporous Particles Prepared by Spray Drying with Colloidal Templating

The removal of hazardous organic compounds from water has become an issue of serious concern. [1–3] Efficient waste-water treatment is essential in the face of increasing population, industrial activity, and decreasing energy resources. Currently used methods for the removal of organic compounds from wastewater include biological, physical, and chemical treatment. However, traditional wastewater treatment meth-ods have several disadvantages. [3,4] Photooxidation is an attractive alternative method for wastewater treatment because it utilizes solar energy (free and inexhaustible), does not produce secondary product waste since the organic waste is decomposed to harmless chemicals during process, [3] and can eliminate toxic, bioresistant, and inorganic compounds from wastewater. [4]
The effect of nucleation models on dynamic recrystallization II. Heterogeneous stored-energy distribution

Abstract An efficient Monte Carlo procedure is applied to the study of dynamic recrystallization in polycrystals. The approach is essentially the same as in part I of this series of papers and consists of representing the microstructure by a discrete two-dimensional lattice. The crystallographic orientation of each lattice element and its neighbours determines the position of grain boundaries and their energies. Hot deformation is modelled by adding recrystallization nuclei and stored energy continuously with time. Nucleation of recrystallization is modelled by introducing a three-site nucleus and is represented by two generic types of model: either random nucleation or preferential nucleation in regions of high stored energy. An energy-storage-rate schedule was used to model both work hardening and dynamic recovery of metals by way of a stage III work-hardening law. The novel approach taken in this paper was to model a non-uniform deformation substructure by using a mean cell size L and a mean distance R.
An approach for the synthesis of duplexes containing N3T-butyl-N3T interstrand cross-links via a bisphosphoramidite strategy

Faisant appel a un dimere bis-3-O-phosphoramidite de desoxythymidine dans lequel les atomes en N 3 sont attaches par un lien butyle, on a realise la synthese de duplex d'ADN contenant une reticulation entre brins. Avec cette approche, il a ete possible d'obtenir des quantites suffisantes de duplex reticules de grande purete qui permettront de realiser diverses etudes biochimiques et structurales qui aideront dans les etudes orientees vers la comprehension du mecanisme de reparation de l'ADN reticulee entre les brins. Pour la synthese de duplex d'ADN reticules impliquant un monophosphoramidite du meme dimere de thymidine reticulee, cette methodologie presente plusieurs avantages par rapport a une methode proposee anterieurement, dont celui d'eviter dans l'assemblage du duplex reticule par la synthese en phase solide l'utilisation des 5'-O-desoxyphosphoramidites de cout eleve. Cette strategie peut etre utilisee pour produire des duplex reticules dans lesquels les lesions sont construites de facon a presenter des orientations qui soient opposees (1-1) ou decalees (1-2 ou 2-1). Les etudes biophysiques des duplex contenant la reticulation N 3 T-butyl-N 3 T dans les orientations decalees 1-2 et 2-1 revelent que ce deux duplex presentent du T m dont la valeur est superieure a celle du duplex non reticule, ce qui suggere que ces liaisons ne resultent pas d'une destabilisation du duplex de l'ADN. Les spectres de dichroisme circulaire des duplex reticules en 1-2 et en 2-1 presentent des differences mineures par rapport a celui de la structure de forme B, ce qui est en bon accord avec les etudes de modelisation moleculaire.