Miracle-dz/UniFAR-FTUs huggingface dataset:
Benzotriazole Adsorption on Cu2O(111) Surfaces: A First-Principles Study

The adsorption of benzotriazole (BTAH) on Cu2O(111) was investigated with use of first-principles density functional theory calculations. Two possible adsorption structures were considered for both one-quarter and full adsorption coverage. We found that BTAH strongly chemisorbs (1.2−1.5 eV) onto Cu2O(111) by forming a chemical bond with a surface copper atom through nitrogen sp2 lone pairs, and a hydrogen bond with a surface oxygen atom through a C−H or N−H proton. The chemical interaction between the surface copper site and the molecule is the combined effect of a strong lone-pair → hybrid Cu-dz2spz σ-donation and a relatively weak dyz → 6π* back-donation. Vibration calculations were carried out to predict the BTAH−Cu2O stretching frequencies for both adsorption structures. The calculated stretching frequency (381 and 428 cm-1) could overlap with the BTAH benzene-ring torsion band. An estimate for the BTAH−Cu vibrational frequency (226 and 223.4 cm-1 for two adsorption modes, respectively) is in good agr.
Differential Behavioral Tolerance to the δ-Opioid Agonist SNC80 ([(+)-4-[(αR)-α-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide) in Sprague-Dawley Rats

Nonpeptidic δ-opioid agonists produce a number of behaviors, such as antidepressant-like effects, locomotor stimulation, antinociception, and convulsions. To consider this class of compounds as potential therapeutics for humans, the effects of δ-opioid agonists after repeated administration must be evaluated. Therefore, the present study investigated the effects of repeated δ-opioid agonist, SNC80 ([(+)-4-[(αR)-α-[(2S,5R)-2,5-dimethyl-4-(2-propenyl)-1-piperazinyl]-(3-methoxyphenyl)-methyl]-N,N-diethylbenzamide), administration on its antidepressant-like effects in the forced swim test, locomotor activity, and convulsions in male Sprague-Dawley rats. Tolerance developed rapidly to the convulsive and locomotor-stimulating effects of SNC80 but not to the antidepressant-like effects. In addition, tolerance was evaluated at the level of the receptor-G protein interaction by measuring 5′-O-(3-[35S]thio)triphosphate binding in brains from rats that were pretreated with SNC80. With various exposure durations to SNC80, some brain regions demonstrated tolerance at different times, suggesting that adaptations in the δ-opioid system may occur during agonist exposure. Overall, the lack of observable tolerance to the antidepressant-like effects of SNC80 indicates that this class of compounds has potential as a novel antidepressant therapy.
Stable responsive diblock copolymer micelles for rheology control

Stable block copolymer micelles with crosslinked rubbery cores serve as model soft colloids with tunable rheology. We demonstrate this by studying systematically two such micelles: one with a small polyisoprene core and long polystyrene hairs that dominate the response of the system, and another with a larger polybutadiene core and shorter polystyrene hairs, exhibiting colloid-like behavior. In addition to mass concentration, we use temperature as a means to vary the volume fraction and show that achieving the same volume fraction by these two different routes yields different macroscopic properties. The number density of the particles and osmotic pressure effects are the origin of the difference. The response of these micelles to varying solvent quality conditions has unexpected rheological consequences: remarkably, for concentrated colloid-like micelles, the viscosity exhibits a non-monotonic temperature dependence. This is attributed to particle swelling and changing particle interactions with temperature. It is thus evident that such systems provide ways for tailoring the flow of soft colloids.
SPATIAL VARIABILITY OF SOIL WATER PROPERTIES IN TROPICAL SOILS OF NIGERIA1

Soil water management requires a reliable estimate of soil water properties in order to predict and control the dynamics of water in a field soil. This estimate should take cognizance of the spatial variability of the soil water properties in the field. The internal drainage technique, which employs a neutron moisture meter and tensiometers, was used to evaluate the spatial variability of soil water properties of a 0.34 and 91.6-ha field. Five infiltration plots were established on each field. The precision with which the soil hydraulic conductivity K, as a function of moisture content α, could be obtained for a single soil type in the field was also determined. High variability in soil physical properties, such as percent gravel, sand, silt, and clay, and bulk density, resulted in a high variability in soil water retention characteristics and hydraulic conductivity. The coefficients of variability of these soil properties were only slightly higher for the 91.6-ha farm area than for the 0.34-ha area, consisting of one soil type on a nearly level topography. Although the spatial variability of soil water content was relatively low at any time and any depth after cessation of infiltration, ranging from 2.48 to 12.06 percent, the hydraulic conductivity values were far more divergent, having coefficients ranging from 47.6 to 146.9 percent. Steady-state moisture content and hydraulic conductivity were normally and log-normally distributed, respectively. Agreement between the plots of K versus α for the two drainage periods in 1975 and 1976 were generally satisfactory. The magnitude of soil water flux at any depth was predicted with some success, using a simple prediction equation that requires a knowledge of saturated hydraulic conductivity and the slope of the K(α) curve near saturation. The result was not expected, in view of the large coefficients of variability of soil water flux among the five plots on a soil.
Preparation and Microstructure of Multi‐Wall Carbon Nanotubes‐Toughened Al2O3 Composite

With multi-wall carbon nanotubes (MWNTs) as reinforcement, a 12 vol% MWNTs/alumina (Al2O3) ceramic composite was obtained by hot pressing. A fracture toughness of 5.55±0.26 MPa·m1/2, 1.8 times that of pure Al2O3 ceramics, was achieved. Experimental results showed that the enveloping of carbon nanotubes (CNTs) with sodium dodecyl sulfate (SDS) is effective in changing the hydrophobicity of CNTs to hydrophilicity and improving the dispersion of CNTs in aqueous solution. Enveloped with SDS, CNTs can be homogeneously mixed with Al2O3 at a microscopic level by heterocoagulation. This mixing method can obviously improve the chemical compatibility between CNTs and Al2O3, which is important for enhancement of interfacial strength between them.
ESTIMATING SHORT- AND MEDIUM-TERM AVAILABILITY TO CEREALS OF NITROGEN FROM ORGANIC RESIDUES

Overused soil resources and the build-up of organic residues from industrial processes have resulted in increased risk of environmental contamination. Recycling of organic residues from industry by incorporation into agricultural soil, can provide valuable organic amendment as well as supply nutrients to crops. The effect of applying organic amendments to an agricultural sandy soil on the nitrogen nutrition of wheat (Triticum aestivum L.) and residual effects on the growth of a following maize crop (Zea mays, L.), were assessed under semi-controlled environmental conditions and were compared to nitrogen mineralization prediction obtained from an aerobic incubation. Six different organic residues (composted municipal solid waste, secondary pulp-mill sludge, hornmeal, poultry manure, the solid phase from pig slurry and composted pig manure) were added to a Cambic arenosol, incubated or used in pot experiments, to evaluate and try to predict the availability to crop plants of nitrogen released from these materials. Poultry manure was the most effective amendment in making nitrogen available and enhancing nitrogen uptake by wheat plants resulting in greater dry matter yield. The dried solid phase from pig slurry and hornmeal were also beneficial to wheat growth. There was a greater recovery of nitrogen (N), from organic materials studied, by a maize crop. Poultry manure was the residue that provided a greater residual effect on N supply to maize.
Vapor phase sensing of ammonia at the sub-ppm level using a perylene diimide thin film device

The fabrication of a two terminal sensor device based on a histidine substituted perylene diimide (PDI-HIS) thin film for the sensitive detection and quantification of ammonia (NH3) vapors by monitoring the changes in its current intensity is reported at room temperature under ambient conditions. The thin film morphological variations of the drop cast PDI-HIS films before and after exposure to NH3 vapors are characterized by FESEM and TEM confirming the diffusion/adsorption of the NH3 vapors. The solution cast PDI-HIS thin film gas sensor device exhibited rapid, highly sensitive and selective vapor phase response towards NH3 with a detection limit as low as 0.56 ppm which is much lower than the maximum permissible limit set for NH3 (25 ppm) for prolonged exposure. Furthermore, control sensing experiments performed using alkyl substituted PDI (PDI-n-octyl) demonstrated that the presence of histidine groups at the imide position of PDI-HIS drastically affects the solid-state aggregation mode as well as redox potential that ultimately enhances the sensing response of the device. The key performance parameters of the device such as sensitivity, response/recovery time, selectivity, recyclability, stability and detection limit demonstrated the protocol as simple, reliable, cost-effective and most efficient in performing NH3 detection under very realistic conditions.
Graphite Oxidation Modeling For Application in MELCOR

The Arrhenius parameters for graphite oxidation in air are reviewed and compared. One-dimensional models of graphite oxidation coupled with mass transfer of oxidant are presented in dimensionless form for rectangular and spherical geometries. A single dimensionless group is shown to encapsulate the coupled phenomena, and is used to determine the effective reaction rate when mass transfer can impede the oxidation process. For integer reaction order kinetics, analytical expressions are presented for the effective reaction rate. For noninteger reaction orders, a numerical solution is developed and compared to data for oxidation of a graphite sphere in air. Very good agreement is obtained with the data without any adjustable parameters. An analytical model for surface burn-off is also presented, and results from the model are within an order of magnitude of the measurements of burn-off in air and in steam.
Modelling trace metal extractability and solubility in French forest soils by using soil properties

Soil/solution partitioning of trace metals (TM: Cd, Co, Cr, Cu, Ni, Sb, Pb and Zn) has been investigated in six French forest sites that have been subjected to TM atmospheric inputs. Soil profiles have been sampled and analysed for major soil properties, and CaCl2‐extractable and total metal content. Metal concentrations (expressed on a molar basis) in soil (total), in CaCl2 extracts and soil solution collected monthly from fresh soil by centrifugation, were in the order: Cr > Zn > Ni > Cu > Pb > Co > Sb > Cd , Zn > Cu > Pb = Ni > Co > Cd > Cr and Zn > Ni > Cu > Pb > Co > Cr > Cd > Sb , respectively. Metal extractability and solubility were predicted by using soil properties. Soil pH was the most significant property in predicting metal partitioning, but TM behaviour differed between acid and non‐acid soils. TM extractability was predicted significantly by soil pH for pH < 6, and by soil pH and Fe content for all soil conditions. Total metal concentration in soil solution was predicted well by soil pH and organic carbon content for Cd, Co, Cr, Ni and Zn, by Fe content for Cu, Cr, Ni, Pb and Sb and total soil metal content for Cu, Cr, Ni, Pb and Sb, with a better prediction for acidic conditions (pH < 6). At more alkaline pH conditions, solute concentrations of Cu, Cr, Sb and Pb were larger than predicted by the pH relationship, as a consequence of association with Fe colloids and complexing with dissolved organic carbon. Metal speciation in soil solutions determined by WHAM‐VI indicated that free metal ion (FMI) concentration was significantly related to soil pH for all pH conditions. The FMI concentrations of Cu and Zn were well predicted by pH alone, Pb by pH and Fe content and Cd, Co and Ni by soil pH and organic carbon content. Differences between soluble total metal and FMI concentrations were particularly large for pH < 6. This should be taken into account for risk and critical load assessment in the case of terrestrial ecosystems.
Electrolyte monitoring in the management of essential hypertension

Serum levels of sodium and potassium were estimated by flame atomic emission spectroscopy and calcium spectrophotometrically by using o-cresolpthalein complexone reaction in 140 newly-diagnosed in-patients with essential hypertension both before and after treatment. Eighty normotensives matched for age and gender were used as controls. In this study it was observed that there was only a slight correlation between the plasma sodium and calcium levels and diastolic pressure with no statistically significant difference between hypertensives and the control group. There was an inverse correlation between potassium levels and blood pressure (r = -0.023). There was a positive correlation between the plasma sodium levels and elevated blood pressures (r = 0.32). This is in conformity with the observation that high levels of potassium are associated with reduced blood pressure . The study, therefore, suggests that whilst potassium monitoring may be necessary in hypertensive management, therapeutic altering of plasma sodium and calcium levels as a means of managing essential hypertension may not be necessary. JOURNAL OF THE GHANA SCIENCE ASSOCIATION Volume 2 No. 1 (2000) pp. 18-22
Brownian dynamics simulations of salt-free polyelectrolyte solutions

The static and dynamic properties of dilute and semidilute salt-free polyelectrolyte solutions are studied using Brownian dynamics simulations. The polymer molecules and counterions are modeled as charged bead–spring chains and charged spheres, respectively. Results are presented for the static properties, polymer rotational dynamics, self and collective diffusion coefficients, intermediate scattering functions, and dynamic structure factors of polyelectrolytes and counterions. The simulations reveal a strong dynamical coupling between counterions and polyions at low concentrations; this coupling becomes weaker as the concentration is increased. The polyion self-diffusion coefficient shows a nonmonotonic concentration dependence, but the counterion self diffusion coefficient decreases monotonically as the concentration is increased. In semidilute solutions, the collective density relaxation dynamics are slowed down at wave vectors where there is a peak in the corresponding static structure factor. This ca.
It is “2-imino-4-thiazolidinones” and not thiohydantoins as the reaction product of 1,3-disubstituted thioureas and chloroacetylchloride

The products obtained by the reaction of 1,3-disubstituted thioureas with chloroacetylchloride are actually 2-imino-4-thiazolidinone derivatives and not thiohydantoins as previously reported (M. Kidwai, R. Venkataraman and B. Dave, Green. Chem., 2001, 3, 278). A highly efficient method for the preparation of 2-imino-4-thiazolidinones has been achieved from both symmetrical and unsymmetrical thioureas in the absence of base. The reaction gives a regioselective product for unsymmetrical thiourea which is dependent on the pKa's of the amines. For unsymmetrical thiourea, regioselective 2-imino-4-thiazolidinone formation takes place with the amine attached to the thiourea having lower pKa as part of the imino component and the amine having higher pKa contributes to the other heterocyclic nitrogen.
UV absorption‐based inverse modeling of protein chromatography

UV absorbance measurements play an important role in bioprocess development. Yield and purity are often evaluated in terms of peak percentages in analytical SEC or ion‐exchange chromatography. Also, industrial chromatography steps are usually controlled based on UV data with pooling decisions according to absorbance thresholds. Model‐based process development would make elaborate screening experiments redundant, once the model has been calibrated to the specific process step. So far, absorbance measurements could not be used directly for modeling chromatography steps as the commonly applied models rely on mass or molar concentration. This study presents mechanistic modeling of an industrially relevant chromatography setting without any knowledge of the feed composition. The model equations were rewritten to employ boundary conditions in UV absorbance units, the absorption coefficients were shifted into the isotherm, and standard parameter estimation procedures could be applied. An anion‐exchange chromatography case study of a target protein expressed in Escherichia coli and 11 lumped impurity peaks demonstrated practical applicability. The target protein concentration in the feed material was estimated from chromatograms. Using this method, initially unknown feed concentrations can be determined a posteriori for ion‐exchange and multimodal chromatography from single‐component absorbance curves.
Hedgerows: An international perspective on their origin, function and management

Abstract A framework for the ecological study of hedgerows is given, before a short review of problems relating to their definition. Hedgerows have developed in response to the inherent physical and biological character of the region concerned, in conjunction with cultural factors. Traditionally, hedgerows were an important source of wood as well as other products, although such functions are in decline in many regions. They still have an important role in the landscape for soil protection and act as barriers and boundaries between management units. Although the closed landscapes of the Atlantic fringe, termed ‘bocage’ are often considered as the core of hedgerow distribution, there are many other regions, not only in Europe, but also elsewhere in the world with equally dense networks. It is concluded that a review of their distribution would be of great interest for the design of appropriate policies for landscape management and conservation of hedgerows. Such regions show marked differences in hedgerow character, species composition and the type of management and there is a degree of convergence between them. The diversity of hedgerows stems from their multiple origins and includes their role in the landscape, as well as their contribution to biodiversity and function. It is emphasised that hedgerows have often changed roles in history and current regulations for their protection must be based on sound science and a precise definition of their role and contribution to social objectives.
Dissolution of Two Australian Palygorskites in Dilute Acid

The dissolution of two relatively pure Australian palygorskites in mild acid was studied. For both palygorskites, Si and Mg releases were linear with respect to added acid. The rate of Si release with acid addition is equal to 0.66 μmol Si for each μmol H+ added in both palygorskites. The corresponding releases of Mg were 1.2 μmol for the Al-poor and 0.47 μmol for the Al-rich minerals. Mg appears to be preferentially released into solution over Si, and both Mg and Fe appear to be preferentially released into solution over Al, suggesting a lower stability of Mg and Fe-rich palygorskites compared to Al-rich varieties. The free energy of formation of one of the palygorskites was estimated as equal to −1143.7 kcal/mol.
Synthesis of conjugated D–A polymers bearing bi(dithienogermole) as a new donor component and their applications to polymer solar cells and transistors

New donor–acceptor π-conjugated polymers composed of alternating bi(dithienogermole) (DTG2) and benzo-(BT) or pyridinothiadiazole (PT) units (pDTG2-BT or pDTG2-PT) were prepared and their optical, electrochemical, photovoltaic, and semiconducting properties were investigated. pDTG2-BT showed two absorption maxima at 738 and 686 nm, respectively. Of the two, one at longer wavelength likely due to the aggregated polymer segments was relatively intensified, when the spectrum was measured in film. In contrast, pDTG2-PT showed one broad band at 686 nm, which shifted to longer wavelength at 748 nm in film. These results indicate stronger interchain interaction for pDTG2-BT. Cyclic voltammograms of the polymer films showed pseudo-reversible profiles and the anodic peak of pDTG2-BT appeared at lower potential than that of pDTG2-PT, indicating the higher-lying HOMO (Highest Occupied Molecular Orbital) for pDTG2-BT. The polymer electronic states were also examined by the quantum chemical calculations on the polymer models. Of those polymers, pDTG2-BT exhibited the higher photovoltaic performance. The power conversion efficiency of the cell (ITO/PEDOT:PSS/pDTG2-BT:PC71BM/LiF/Al) reached 4.30% with Voc = 0.53 V, Jsc = 12.68 mA cm−2, and FF = 0.64, presumably reflecting the stronger interchain interaction, although pDTG2-PT afforded higher Voc, arising from its lower-lying HOMO. pDTG2-BT also exhibited higher performance as a thin film transistor material than pDTG2-PT. The performance of the cell with pDTG2-BT was also higher than that based on a similar alternating dithienogermole (DTG)-BT polymer, reported previously.
Determination of Odorants in Varietal Wines from International Grape Cultivars (Vitis vinífera) Grown in NW Spain

This work was carried out to investigate the odorants found in ten varietal wines from different international grape cultivars (Merlot, Cabernet Sauvignon, Pinot noir, Tempranillo, Sauvignon blanc, Riesling, Chardonnay, Pinot gris, Pinot blanc and Gewurztraminer) grown in northwest Spain. Monoterpenes, alcohols, fatty acids, ethyl esters, acetates and volatile phenols were determined by gas chromatographymass spectrometry (GC-MS). The results showed that Gewurztraminer white wines had the highest concentration of volatile compounds (35.7 mg/L). Monoterpenes, linalool, terpineol, citronellol and nerol were detected only in Riesling and Gewurztraminer white wines. In the red wines, Cabernet Sauvignon followed by Merlot wines showed the highest concentration of total volatile composition (55.60 mg/L and 50.90 mg/L respectively), characterised by a higher concentration of alcohols. Based on the individual odour threshold, white Gewurztraminer and red Pinot noir wines showed the highest total OAV value. ANOVA has shown significant differences among wines. Principal component analysis performed a grouping of the monovarietal wines – Sauvignon blanc-Pinot blanc-Riesling and Pinot gris gris-Gewurztraminer in the white wines, and Cabernet Sauvignon-Tempranillo in the red wines.