Miracle-dz/UniFAR-FTUs huggingface dataset:
Assessment of Gaussian-3 and density functional theories for a larger experimental test set

The G2/97 test set [J. Chem. Phys. 106, 1063 (1997)] for assessing quantum chemical methods used to predict thermochemical data is expanded to include 75 additional enthalpies of formation of larger molecules. This new set, referred to as the G3/99 test set, includes enthalpies of formation, ionization potentials, electron affinities, and proton affinities in the G2/97 set and 75 new enthalpies of formation. The total number of energies in the G3/99 set is 376. Overall, G3 theory has a mean absolute deviation of 1.07 kcal/mol for the G3/99 test set and does about as well for the new hydrocarbons and substituted hydrocarbons as it does for those in the G2/97 test. However, G3 theory has large deviations for several of the new nonhydrogen systems in the G3/99 test set such as SF6 and PF5. Part of the source of error is traced to the inadequate geometries used in G3 theory for these molecules. Other variations of G3 theory are also assessed such as G3(MP2), G3(MP3), and the versions of G3 theory using scaled.
Effect of deficit irrigation on apricot fruit quality at harvest and during storage

on, ETSIA (UPCT) Abstract: The effect of different irrigation strategies on the fruit quality at harvest and during storage at 1 ◦ Co f 'B ´ ulida' apricots (Prunus armeniaca L.) was studied. Irrigation treatments consisted of a control irrigated at 100% of crop evapotranspiration (ETc) throughout the season, and two deficit irrigation treatments consisting of continuous irrigation at 50% of control, and regulated deficit irrigation (RDI) at 100% of ETc during the critical periods (second rapid fruit growth and early post-harvest) and at 25% during the rest of the season. Fruits at harvest from both deficit irrigation treatments showed higher values of total soluble solids (TSS), titratable acidity and hue angle (h ◦ ) than control fruits, whereas their diameter, fresh weight, firmness and maturity index values were similar to those in the control. During the first 10 days of the 30-day chilling storage period, higher TSS and h ◦ values were found in deficit irrigated fruits, whilst the other parameters were similar for all treatments. Weight loss and fungal attacks (mainly Rhizopus sp. and Monilinia sp.) during a subsequent retail sale period of 4 days at 13 ◦ C were the lowest in RDI. Deficit irrigation was demonstrated to be commercially advantageous for keeping fruit quality, saving considerable amounts of water.  2007 Society of Chemical Industry
Microfiltration and Ultrafiltration: Principles and Applications

"Scientific and Manufacturing Aspects of MF UF Membranes, Leos J. Zeman Basic Chemistry and Physics of MF UF Membranes and Their Precursors Thermodynamics, Kinetic and Morphological Aspects of Membrane Formation Membrane Formation Technologies Characterization of MF UF Membranes Engineering Aspects of MF UF Technology, Andrew L. Zydney Solute and Solvent Transport Through Semipermeable Membranes Module Design and Membrane Configurations Bulk Mass Transport Process Configurations Membrane Fouling Membrane Cleaning, Compaction, and Chemical Degradation MF and UF Applications: Process Design and Economics, Andrew L. Zydney Blood Microfiltration Dairy Processing Recovery of Electrodeposition Paints Beverage Processing Biotechnological Applications Water Purification and Wastewater Treatment Microelectronics Industry Appendix 1: MF UF Membrane and Membrane Equipment Manufacturers Appendix 2: Membrane Science and Technology Monographs "
Effects of Alkyl Chain Structure on Carbon−Halogen Bond Dissociation and β-Hydride Elimination by Alkyl Halides on a Cu(100) Surface

The effects of alkyl chain structure on the rate of carbon−halogen bond scission in alkyl chlorides, bromides, and iodides on a Cu(100) surface and on the rates of β-hydride elimination by the alkyl products of these carbon−halogen bond scission reactions have been studied under ultra-high-vacuum conditions. It is found that the carbon−halogen bond dissociation rates increase in the order: C−Cl < C−Br < C−I and C(1°)−X < C(2°)−X < C(3°)−X, where X denotes the halogen and 1°, 2°, 3° refer to the number of alkyl substituents at the halogen-substituted carbon. β-Hydride elimination by the corresponding alkyl groups shows the following trends: (1) alkyl chain length (greater than three carbons) does not significantly affect the rate of β-hydride elimination; (2) the rate increases with alkyl substitution at the α-carbon in the order primary alkyls < secondary alkyls, (3) the rate of increase is substantially larger than expected on the basis of the increase in the number of β-hydrogens, and (4) for C5 and C.
Temperature Dependence of Crystalline Tetracene Fluorescence

A 100‐fold increase in the fluorescence emission of crystalline tetracene is observed on cooling from room temperature to 4°K. Phase transformations and lattice distortions are reflected in a drastic change of the emission spectra: the high‐temperature modification has an emission that resembles closely tetracene dimer fluorescence while the low‐temperature modification fluorescence is nearly a mirror image of the absorption spectrum. The changes in the quantum yields are interpreted on the basis of the Dexter–Fowler model which predicts a considerable difference in the rates of radiationless transitions from different vibronic states.
Estimating Sorption Affinities of Heavy Metals on Humic Acid and Silica using a Constant Capacitance Model

The adsorption of heavy metals [cadmium (Cd 2+), cobalt (Co2+), nickel (Ni2+), zinc (Zn2+), and lead (Pb)] and calcium (Ca2+) on humic acid and silica were investigated to understand the adsorptive selectivities of heavy metals on the constituents of soil. The experiments for the adsorption of Cd and Pb were carried out in a 0.1 mol L−1 (M) sodium nitrate (NaNO3) background solution, whereas those for the other metals were done in a 0.1 M sodium chloride (NaCl) solution. The adsorptive affinities of the metal ions on the humic acid and silica were ranked by the intrinsic surface complexation constants [K m 1(int)] that were calculated approximately from the adsorptive data using a constant capacitance model. The log [K m 1(int)] values of the metals were in the order Zn2+(−2.29) > Cd2+(−2.41) > Co2+(−2.74) > Ni2+(−2.92) ≫> Ca2+ (−3.33) for the humic acid and Zn2+(−4.23) > Cd2+(−4.49) > Ni2+(−4.51) ≫ Co2+ (−5.99) > Ca2+(−6.37) for silica.
Evaluation of a Pilot-Scale, Plate-and-Frame Filter Press for Dewatering Thickener Underflow Slurries from Bituminous Coal-Cleaning Plants

Laboratory testing was conducted to evaluate the performance of a pilot-scale, plate-and-frame filter press for dewatering bituminous coal slurries. The fully automated filter press is manufactured by T.H. Minerals and is equipped with a hydraulic system, which operates the plate and diaphragm feed pumps. The filter press is capable of achieving an operating pressure of up to 1035 kPa. The unit contains a single set of plates having a filtration area of 0.45 × 0.45 m. Thickener underflow samples were collected from two bituminous coal-cleaning plants located in Pennsylvania. The first sample (Plant 1) was nominal −840 µm and had an ash value of 39.2%. It contained approximately 34% of −25 µm material with an ash value of 64.5%. The second sample (Plant 2) was nominal −150 µm and had an ash value of 17.5%. It contained approximately 65% of −25 µm material with an ash value of 20.9%. Testing was conducted to evaluate the effects of filter time, air-drying time, and air-blow pressure on filtrate flow, filtrate solids content, final cake moisture, and filter press unit capacity. For Plant 1, product moistures ranged from 23.5% to 25.6% with filtrate solids content ranging from 1% to 2% solids by weight. The unit capacities ranged from 45 kg/hr/m2 to 70 kg/hr/m2. For Plant 2, product moistures ranged from 16.1% to 21.6% with filtrate solids less than 0.1% by weight. The unit capacities ranged from 117 kg/hr/m2 to 168 kg/hr/m2. In both cases, low cake moistures were associated with lower unit capacities. The results indicate that the filter press is capable of producing handleable filter cakes without the use of additional flocculants.
Nodulating and Non‐Nodulating Soybean Rotation Influence on Soil Nitrate‐Nitrogen and Water, and Sorghum Yield

Soybean [Glycine max (L.) Merr. ] rotation has been shown to enhance grain sorghum [Sorghum bicolor (L.) Moench] growth and yield due in part to N contribution. Sorghum grain and stover yield, yield components, soil water and soil NO3-N were measured in a long-term rotation study in 2003 and 2004 on a Sharpsburg silty clay loam (fine, smectitic, mesic Typic Argiudoll). The objectives were to separate biologically fixed N from other rotation effects on sorghum grain and stover yields, and to relate yield to yield components, soil NO 3 -N and water contents. The cropping sequences were continuous grain sorghum, and sorghum rotated with non-nodulating or nodulating soybean. Soil amendment treatments consisted of control (zero), manure (17-25 Mg dry matter ha-1 yr-1), and N (41 kg ha 1 for soybean and 84 kg ha-1 yr for sorghum). Cropping sequence X soil amendment interaction effects were found for most parameters measured. High soil NO3-N following soybean rotation and from amendment application promoted plant growth leading to low soil water content at anthesis, and increased kernel weight, grain and stover yield. Rotation with non-nodulating soybean without soil amendment increased grain yield by 2.6 to 3.0 Mg ha and stover yield by 1.5 to 1.8 Mg ha-1 over continuous sorghum without soil amendment. Rotation with nodulating soybean further increased grain yield by 1.7 to 1.8 Mg ha-1 and stover yield by 0.6 to 0.9 Mg ha -1 Biologically fixed N effects accounted for only 35 to 41% of enhanced sorghum yield due to crop rotation with soybean. Soil NO 3 -N during vegetative growth, plant height, soil water content at anthesis and kernel weight were the most important parameters related to sorghum grain yield across cropping sequences and soil amendments.
Viscoelastic properties of polyelectrolyte solutions

Viscoelastic properties of polyelectrolyte solutions were studied in the absence and presence of added salt over a wide range of polymer concentration in comparison with those of non-ionic polymers in good solvents. In the semidilute region where the polymer concentration C is higher than the overlap concentration for viscosity C v * , but lower than C ** (ca. 0.3 kg/dm 3 ), the polymer concentration dependence of specific viscosity at zero-shear rate η 0 sp increases with increasing added-salt concentration C s and at high C s almost agrees with that of non-ionic polymers in good solvents. In the concentrated and entangled region where C>C J * and C>C ** , η 0 sp more steeply increases with C even in salt-free solutions, implying the screening of electrostatic interaction and the increase of local frictional coefficients as considered in concentrated non-ionic polymer solutions. In the dilute region where C is lower than the overlap concentration for steady-state compliance C J * , the steady-state compliance J e more strongly depends on molecular weight and C than in non-ionic polymer solutions. In the semidilute region where C>C J * , but C C J * and C>C ** , the polymer concentration dependence becomes similar to that of non-ionic polymer solutions. In the concentrated and non-entangled region where C C ** , the frequency dependences of storage and loss moduli are well explained by the modified Rouse model like non-ionic polymer systems in the same region. The experimental results in the semidilute region are well explained by our theory of viscoelastic properties of polyelectrolyte solutions based on the reptation model with electrostatic interactions.
Photovoltaic Array Influences the Growth of Green Roof Plants

A multi-faceted research project was conducted on a modular green roof in semi-arid, high elevation Denver, Colorado U.S.A. A photovoltaic (PV) array ran along the southeastern edge of the research area and visibly influenced the plant growth, cover and biomass. Plants grown near the PV prospered compared to plants in the exposed area. Average summer temperatures in the modules under the PV array were cooler with less temperature variation compared to the modules located in the exposed areas of the green roof. Shading structures integrated on green roofs may produce effects that resemble natural ecotones tending towards greater plant coverage and biomass, and therefore greater green roof resilience.
Transport properties of thermal oxide films grown on polycrystalline silicon—Modeling and experiments

A theoretical model considering the effects of Fowler-Nordheim tunneling, image-force lowering, first-order trapping kinetics, impact ionization, and asperity-induced field enhancement has been developed to investigate the ramp-voltage-stressed I-V characteristics of the oxide films thermally grown on the polycrystalline silicon. From the ramp-voltage-stressed I-V measurements, the important physical parameters such as average field-enhancement factor, effective total trapping density, trap capture cross section, recombination capture cross section, and dielectric breakdown field can be extracted. Under a ramp voltage stress, it is shown that the serious asperity effect can lead to a larger leakage current and a weaker dielectric breakdown field, but the serious trapping effect may reduce the leakage current and enlarge the dielectric breakdown field. Moreover, dry O 2 oxidation at a higher temperature and steam oxidation at a lower temperature can result in a better quality poly-oxide because the asperity-induced field enhancement is weakened and the electron trapping effect is slightly increased. Besides, high-temperature dry O 2 oxidation can result in a smaller asperity effect as compared with steam oxidation, and the quality of the poly-oxide is deteriorated when the poly-Si substrate is heavily doped because the asperity effect is enhanced.
Water Stress-Induced Alterations in Essential Oil Content and Composition of Sweet Basil

ABSTRACT Mild and moderate plant water stress increased sweet basil leaf essential oil content and altered oil composition. After 21 d of plant water deficit, the oil content of leaves increased from 3.1 to 6.2 μl. g1 leaf dry wt. as xylem water potential (ψ) decreased from −0.30 to −1.12 MPa. Significant decreases in leaf dry weight and stem dry weight were observed as plant water deficit increased. Only leaf area from plants subjected to a mild water deficit (-0.68 MPa) was not significantly reduced compared to the control, non-stressed plants. Water stress altered the oil composition (both as a relative percentage of total oil and μl.g1 leaf dry weight). Linalool and methyl chavicol increased as water stress increased, while the relative proportion of sesquiterpenes decreased.
Relationship of Kernel Size to Flour Water Absorption for Canada Western Red Spring Wheat

ABSTRACT Canada Western Red Spring (CWRS) wheat exhibits consistent positive relationships between kernel weight and farinograph and baking water absorption. These relationships are sufficiently robust to be statistically significant (P < 0.05) for historical Canadian Grain Commission harvest survey data generated one year apart for 17 years, and for historical data on individual cultivars in advanced Canadian wheat breeding trials, also generated annually. Verification of the relationships were obtained by analyzing different kernel size fractions obtained by sieving CWRS harvest survey samples and pure CWRS cultivars from various origins. In all cases, highly significant positive relationships were observed between kernel size and water absorption. The relationships were evident for individual streams from pilot-scale millings of sized fractions from CWRS harvested in two different years. Strong correlations of kernel weight to farinograph and baking absorption also were shown for sized fractions from c.
Predicting Phosphate Fertilizer Requirement Using Sorption Isotherms in Selected Calcareous Soils of Western Azarbaijan Province, Iran

Determining phosphorus (P) fertilizer requirement using sorption isotherms is considered more accurate than conventional soil P tests. To evaluate P requirement sorption test, a glasshouse experiment using wheat (Triticum aestivum L., cv. Omid) was conducted on 14 soil samples belonging to 10 soil series taken from agricultural regions in the south of Urmia, Western Azarbijan province, Iran. The experiment was laid out in a completely randomized design with five levels of P replicated three times. Concentrations of P in solution established by adding P in the pots estimated from the sorption curve ranged from 0.2 to 1.2 mg P/L including check treatment (no P). The phosphate sorption was well described by Freundlich (R2 = 0.96) and Langmuir (R2 = 0.88) isotherms. Yield of wheat in all soils approached maximum as adjusted P levels were increased to 0.4 mg P/L. The results showed that some soils studied were adequate in available P by the NaHCO3 test, but required an amount of P fertilizer by the isotherm P requirement test to obtain maximum biomass production. Using stepwise regression analysis, it was found that a useful regression model for the prediction of standard P requirement (P0.4) included the combination of Olsen P and clay content:
Dispersion polymerisation in organic media

The development of a technique for the direct preparation of polymer dispersions of controlled particle size in organic media is described. This method of dispersion polymerisation involves the polymerisation of a monomer dissolved in an organic liquid to produce insoluble polymer dispersed in the continuous phase. An amphipathic graft or block copolymer is used as the dispersant. The general features of the process, including the method used for stabilising the polymer dispersions and the mode of particle formation and growth, are reviewed.
Highly Stretchable or Transparent Conductor Fabrication by a Hierarchical Multiscale Hybrid Nanocomposite

As is frequently seen in sci‐fi movies, future electronics are expected to ultimately be in the form of wearable electronics. To realize wearable electronics, the electric components should be soft, flexible, and even stretchable to be human‐friendly. An important step is presented toward realization of wearable electronics by developing a hierarchical multiscale hybrid nanocomposite for highly flexible, stretchable, or transparent conductors. The hybrid nanocomposite combines the enhanced mechanical compliance, electrical conductivity, and optical transparency of small CNTs (d ≈ 1.2 nm) and the enhanced electrical conductivity of relatively bigger Ag nanowire (d ≈ 150 nm) backbone to provide efficient multiscale electron transport path with Ag nanowire current backbone collector and local CNT percolation network. The highly elastic hybrid nanocomposite conductors and highly transparent flexible conductors can be mounted on any non‐planar or soft surfaces to realize human‐friendly electronics interface for future wearable electronics.
INVESTIGATION OF SPECIES CONCENTRATION AND SOOT FORMATION IN A CO-FLOWING DIFFUSION FLAME OF ETHYLENE

A detailed kinetic mechanism is presented to model the combustion process and the formation of particulates in a co-flowing laminar ethylene-air diffusion flame. The model includes hydrocarbon oxidation and pyrolysis, particle inception and coagulation, and finally surface growth and oxidation. Good agreement between model predictions and measurements of the general shape and structure of the flame are obtained. The model reproduces with reasonable accuracy the main oxidation and pyrolysis products as well as the concentration of hydroxyl radical as a function of radius at several heights. Soot volume fraction and mean particle size are moderately well predicted.
Mössbauer Spectra of Various Organic Iron Chelates

Continuing our previous studies of the Mossbauer spectra of inorganic iron compounds, we have found some characteristic features of the spectra of some organic iron compounds. There is a general tendency, in a series of related compounds, for the isomer shift and the quadrupole splitting to increase regularly with increase in the structural complexity of the compounds. The data for iron(III) acetate, benzoate and salicylate suggest the polynuclear structure of these compounds. The observed isomer shifts for other organic iron compounds may also be interpreted in terms of the chemical binding in the molecule. No resonance absorption was observed for a few groups of organic iron chelates (1,3 diketone derivatives, etc.). Though our interpretation is still conjectual, the reason for this is believed to rest in the high recoil probability of these compounds.
Current–voltage characteristics of a tetracene crystal:Space charge or injection limited conductivity?

We show that current–voltage characteristics, measured on a tetracene crystal sandwiched between two gold electrodes, are in quantitative agreement with the concept of dopant-assisted charge injection across a metal–organic interface. This notion explains the wild range of carrier mobilities recently found by space-charge limited current measurements in apparently identical tetracene crystals [de Boer et al., J. Appl. Phys. 95, 1196 (2004)] and the difference between these data and the mobility measured in the time-of-flight experiments.
Wine Tartaric Stabilization by Electrodialysis: Prediction of Required Deionization Degree

The development of electrodialysis as a robust technology for wine tartaric stabilization relies on the minicontact test for predicting the deionization degree (DD) required to stabilize wine. Our objective was to quantify the influence of the key parameters of the minicontact test (run time and seeding potassium hydrogen tartrate [KHT] crystal granulometry) on predicted DD and to evaluate the tartaric stability of wines by the freezer test, the long-term storage test, and saturation temperature. Electrodialysis experiments were performed in a bench-scale apparatus using white, rose, red, and fortified wines in batch mode. Deionization degree varied from 0 to 30%. The minicontact test was performed for a maximum run time of 65 hr, using KHT crystals with two different particle size distributions. The tartaric stability of the raw and partially deionized wines was assessed by the freezer test and by saturation temperature. The minicontact test predicts a DD required for stabilizing the wine that is strongly dependent on run time and is also influenced by KHT crystal granulometry. This test can predict an accurate DD that ensures the tartaric stability of the electrodialysis-treated wine, provided that the run time is adjusted empirically for each type of wine. Results show that it is necessary to use KHT with a controlled size distribution in order to improve the repeatability of the minicontact test. The freezer test with no prefiltration exhibited a good repeatability for the different wines, and the wines that passed this test were stable in a 6-month storage test at a temperature of 6°C.
Gaseous Loss of Nitrogen from Fertilizers Applied to Wheat on a Calcareous Soil in North China Plain

Nitrogen(N)losses from ammonium bicarbonate or urea applied to wheat and then followed immediately by irrigation were investigated.Ammonia volatilization was determined by a micrometeorological method (ammonia sampler),total N loss was estimated by the ^15N mass balance method ,and denitrification loss was measured by the diference method(calculated from the difference between the total N loss and ammonia loss) and a direct method (measuring the emission of (N2+N2O)-^15N). Total ammonia losses from ammonium bicarbonate and urea in 33 days were 8.7% and 0.9% of the applied nitrogen ,respectively.The corresponding total N losses were 21.6% and 29.5%,Apparent denitrification losses(by the difference method) were rather high,being 12.9% from ammonium bicarbonate and 28.6% from urea . However,no emission of (N2+N2O)-^15N was detected using the direct method.