Miracle-dz/UniFAR-FTUs huggingface dataset:
Pressure–volume–temperature equations of state of Au and Pt up to 300 GPa and 3000 K: internally consistent pressure scales

By using a Mie–Grüneisen-type analysis method, the pressure–volume–temperature equations of state (P–V–T EOSs) of Au and Pt have been determined up to 300 GPa and 3000 K based on the experimental shock Hugoniot and thermodynamic data. The calculated results of Au and Pt show an excellent agreement with available experimental volume compression data over a wide range of pressures and temperatures. A comparison of our results with previous theoretical investigations has also been done. In addition, we have further examined the consistency of our results and the P–V–T EOS of MgO [K. Jin, X.Z. Li, Q. Wu, H.Y. Geng, L.C. Cai, X.M. Zhou, and F.Q. Jing, The pressure–volume–temperature equation of state of MgO derived from shock Hugoniot data and its application as a pressure scale, J. Appl. Phys. 107 (2010), pp. 113518] using simultaneous volume measurements of Au, Pt, and MgO at various temperatures. The good agreement among the P–V–T EOSs of Au, Pt, and MgO implies that these EOSs can be used as the reliable pressure scales in high pressure–temperature diamond anvil cell experiments.
Direct observation of the electronic states of single crystalline rubrene under ambient condition by photoelectron yield spectroscopy

The electronic states of single crystalline (SC) rubrene were experimentally observed by photoelectron yield spectroscopy without the sample charging problem. The ionization energy (Is) in the SC phase was determined to be 4.85(±0.05) eV, which is reduced by 0.45 eV compared to that of the amorphous film. The changes in the electronic states during photo-oxidation reaction and under ambient air were also observed directly to reveal the further reduction in Is, which can be attributed to the generation of polar oxide molecules and reversible physisorption of H2O, respectively.
Occurrence and distribution of chemical elements in plants ‐ outlook and further research plans

Trace element analysis is an increasing challenge for research. In the last two decades, approximately every two years the status of a trace element changes from non‐essential to essential, formerly nontoxic elements change to potentially toxic, and elements not detectable by older techniques have been found in quantitative amounts for organisms by using modern equipment. Besides this increase in analytical improvement in trace element research, new thinking must be established to clearify objectives and interests for future biological research. The University of Osnabruck and the Institute for Inland Water Research Magdeburg of GKSS are organizing an international study assessing the inorganic resources of ecosystems. This programme is designed to provide an understanding of the chemical structure and element fluxes of ecosystems on a global, regional and local scale. The programme involves ecologists, pedologists, and chemists. It contributes to the goals of the International Geosphere‐Biosphere Program.
Structure related magnetic properties of MnZn ferrite with ultra-fine grain structure

Nanostructured ferrites have been prepared by milling starting from commercial ferrite powders. Subsequent compaction and sintering were applied to obtain cylindrical pieces. The magnetization as a function of the grain size follows the non magnetic grain boundary (NMGB) model. The boundary thickness is estimated as about 1.5 nm, which is consistent with that calculated from the Mossbauer absorption areas. Due to the high lattice distortion, the small exchange length impedes the averaging of the anisotropy.
Structural and vibrational study of 2-(2′-furyl)-1H-imidazole

The 2-(2′-furyl)-1H-imidazole (1) has been prepared and characterized using infrared, Raman, and multidimensional nuclear magnetic resonance spectroscopies. Two conformations of this species obtained by rotation of 180°, approximately, around the CC inter-ring bond are detected. Likewise, the crystal and molecular structure of 1 has been analyzed by X-ray diffraction methods and it evidenced that both conformations are present in the lattice with equal occupancy and linked in alternate way to the NH---N bonded polymeric chains along the crystal [101] direction. Theoretical calculations have been carried out by employing the density functional theory (DFT)/B3LYP method, in order to optimize the geometry in gas phase of both conformers and to support the assignments of the vibrational bands of 1 to their normal modes. For a complete assignment of the compound, DFT calculations were combined with Pulay's SQMFF methodology in order to fit the theoretical frequency values to the experimental one. The nuclear magnetic resonance spectrum observed for 1 is successfully compared with the calculated chemicals shifts at B3LYP/6-311++G** level of theory for the two conformers. Furthermore, natural bond orbital (NBO) analysis and topological (AIM) calculations for an oligomer, containing three alternated units of the NH---N bonded chain found in the crystal, reveals the characteristics of the hydrogen bonds present in the polymeric structure. Copyright © 2008 John Wiley & Sons, Ltd.
Leaching study of toxic trace elements from flyash in batch and column experiment

Abstract Leaching of trace elements such as Cr, Fe, Ni, Cu/ Zn, Pb, Sb, As and Se generated from flyash of coal based thermal power plant was studied in a batch and column experiments at pH 6.0 with dentention time of 20 hrs. and flow rate of 10 ml/hr respectively. The leaching was carried out at various poring volume of distilled water at pH 5.0. It was found that the metals in the leachate decreases as the number of pore increases. The concentration of these metals in flyash were determined after extracting with water at pH 6.0 in a batch experiment at different interval of shaking time. Average percentage of leachatable toxic metals was found to be 44.7% and 35.0% for batch and column study. Leaching of iron is almost negligeble. The leaching behaviour of these metals described in terms of specific mass transfer function F(t), which gives the net release rate of metals. The metals were analysed by the atomic absorption spectrophotometer.
A Novel Sequential Photoinduced Living Graft Polymerization

A novel sequential ultraviolet (UV)-induced living graft polymerization method has been designed and investigated to modify polymeric materials. This method consists of two steps. In the first step, a surface initiator is formed on a substrate under UV irradiation in the presence of benzophenone (BP) solutions; in the second step, the monomers are grafted to the substrate by a living polymerization initiated by the surface photoinitiator. Hydrophobic porous polypropylene (PP) membranes were made hydrophilic and with negatively charged surface by grafting acrylic acid (AA). Experimental results demonstrated that grafting density and graft polymer chain length can be controlled by choosing the reaction conditions in the first step and in the subsequent step(s) independently. The amount of grafted polymer relative to the total amount of polymer from the novel sequential photoinduced graft polymerization method is 4-fold greater than that of the simultaneous grafting method for the system studied. In addition.
Elucidating the Role of the Aluminous Source on Limestone Reactivity in Cementitious Materials

When limestone (CaCO3) is present in ordinary portland cement (OPC), carbonate-AFm phases (i.e., hemi- and/or mono-carboaluminate) are stabilized at the expense of the sulfate-AFm, which is more commonly found in cement systems. In OPC, the quantity of AFm hydrates formed is often limited by the availability of aluminum. Therefore, as a means of enhancing AFm phase formation, this study elucidates the role of aluminous sources including: calcium aluminate cements, metakaolin, and a hydratable alumina to determine if their addition would enhance limestone reactions and carbonate-AFm formation in cement systems. The results of a detailed study including: X-ray diffraction, strength measurements, thermogravimetric analysis, and thermodynamic calculations are used to quantify solid phase constitutions, and the extent of limestone reacted. The results suggest that, the amount of limestone reacted and the specific carbonate-AFm formed is sensitive to both, the nature of the aluminous source and limestone content. Pozzolanic reactions which occur when metakaolin is used as an aluminous source are noted to be especially beneficial in offsetting the effects of OPC replacement. It is noted that although the different aluminous materials react with different quantities of CaCO3 during hydration, enhanced carbonate-AFm formation alone is insufficient to ensure strength equivalence, when OPC is replaced by limestone.
FTIR measurements and quantum chemical calculations of ethylene adsorbed on CuNaY

The interaction of ethylene with vacuum dehydrated CuNaY was studied by transmission and diffuse reflectance FTIR spectroscopy, and by cluster model DFT calculations using the B3LYP exchange–correlation functional. The FTIR spectra reveal the adsorption-induced activation of the ν1 CH stretching, ν2 CC stretching and ν3 CH2 scissoring modes, at ∼3011, 1545/1535 and 1278/1264 cm−1. The pairs of strongly redshifted band components were interpreted on the basis of two chemically inequivalent adsorption sites interacting with ethylene. For theoretical investigations, two cluster models representing copper ions at two different sites (SII and SIII) were constructed using structural fragments with one aluminum atom. The copper ion at SII is trigonally coordinated by the nearest oxygen atoms, whereas a two-fold coordination dominates at SIII. In the presence of ethylene the coordination geometry of copper at SII changes dramatically towards a four-fold coordination including two oxygen ligands and side-on bound ethylene. The same coordination is found for Cu on SIII. The CC bond lengths are elongated by about 0.05 A and the angles between the CH2 planes are reduced to at least 158°. The calculated binding energies of ethylene are overestimated but do correctly describe the experimental trend. Population analyses reveal net charge transfers of 0.12/0.13 e towards ethylene, and energy decomposition methods demonstrate prevailing electrostatic and charge-transfer contributions to the adsorbent–adsorbate interaction energy. Most of the vibrational frequency shifts calculated for the adsorption complexes are in agreement with the experimental values.
Multivariate Discrimination between Modes of Toxic Action of Phenols

A set of 221 phenols, for which toxicity data to the ciliate Tetrahymena pyriformis were available, was subjected to stepwise linear discriminant analysis (LDA) in order to classify their toxic mechanisms of action. The compounds were a priori grouped into the following four mechanisms according to structural rules: polar narcotics, weak acid respiratory uncouplers, pro-electrophiles and soft electrophiles. Hydrophobicity with and without correction for ionisation (log K o w , log D o w u), acidity constant (pK a ), frontier orbital energies (E L U M O , E H O M O ) and hydrogenbond donor and acceptor counts were used as molecular descriptors. LDA models employing 3-6 variables achieved 86-89% overall correct classification of the four mechanisms, with more varied performance for respiratory uncouplers and pro-electrophiles. For the latter, a separate model was developed that discriminated compounds undergoing metabolic activation from compounds with different mechanisms very accurately. Model validation was performed by evaluating the simulated external prediction through LDA models built from complementary subsets.
Well‐Ordered Large‐Pore Mesoporous Anatase TiO2 with Remarkably High Thermal Stability and Improved Crystallinity: Preparation, Characterization, and Photocatalytic Performance

Thermally‐stable, ordered mesoporous anatase TiO2 with large pore size and high crystallinity has been successfully synthesized through an evaporation‐induced self‐assembly technique, combined with encircling ethylenediamine (EN) protectors to maintain the liquid crystal mesophase structure of TiO2 primary particles, followed by calcination at higher temperature. The structures of the prepared mesoporous TiO2 are characterized in detail by small‐angle and wide‐angle X‐ray diffraction, Raman spectra, N2 adsorption/desorption isotherms, and transmission electron microscopy. Experimental results indicate that the well‐ordered mesoporous structure could be maintained up to 700 °C (M700) and also possesses large pore size (10 nm), high specific BET surface area (122 m2 g−1), and high total pore volumes (0.20 cm3 g−1), which is attributed to encircling EN protectors for maintaining the mesoporous framework against collapsing, inhibiting undesirable grain growth and phase transformation during the calcination process. A possible formation mechanism for the highly stable large‐pore mesoporous anatase TiO2 is also proposed here, which could be further confirmed by TG/FT‐IR in site analysis and X‐ray photoelectron spectroscopy. The obtained mesoporous TiO2 of M700 exhibit better photocatalytic activity than that of Degussa P25 TiO2 for degradation of highly toxic 2,4‐dichlorophenol under UV irradiation. This enhancement is attributed to the well‐ordered large‐pore mesoporous structure, which facilitates mass transport, the large surface area offering more active sites, and high crystallinity that favors the separation of photogenerated electron‐hole pairs, confirmed by surface photovoltage spectra.
Effect of Mindful Parenting Program in Reducing Psychological Burden on Mother with Cerebral Palsy Children

Caring children with cerebral palsy might rise the potential of having physical, emotional, and psychological burdens for the mother. Mindfulness-based interventions can help to decrease psychological distress, sleep disturbances, and physical fatigue by improving the growth of quality of life and spirituality. The purpose of this study is to discover the effect of a mindful parenting program in reducing the psychological burden of the mother’s children with cerebral palsy. This research uses the one-group pre-test post-test design using a double pre-test. Measurement of psychological burden using psychological burden scale. The participants are 6 mothers of the cerebral palsy children who followed 8 sessions mindful parenting program. Hypothesis testing using the Wilcoxon-signed-rank test along with qualitative data analysis using observation and self-report. The results showed that mindful parenting program significantly decreased psychological burden on mothers with cerebral palsy children with z = 2.201 (p = 0,028; p <0,05). The effect of a mindful parenting program on psychological burden reduction was 63% (r = -0.63).
Effect of Solution Ionic Strength on Analyte Charge State Distributions in Positive and Negative Ion Electrospray Mass Spectrometry

The variability of ESMS charge state distributions was investigated for a number of analytes when the ionic strength of their solutions was altered over a wide range. Solution ionic strength was adjusted by adding varying amount of electrolytes (NH 4 OAc, CsCl or (n-C 4 H 9 ) 4 N + Cl - ) to protein solutions of myoglobin and lysozyme. Measured solution QH values were found to be nearly constant over the entire range of CsCl and (n-C 4 H 9 ) 4 N + Cl - addition, and a slight increase in QH was observed upon NH 4 OAc addition. Analyte peak intensities in positive ion ESMS reproducibly decreased as the solution ionic strength increased. However, analyte charge state distributions remained quite constant desite 4 orders of magnitude variation in electrolyte concentration
EFFECT OF IRRIGATION WATER AMOUNTS AND NITROGEN RATES, ON CUCUMBER OPTIMUM YIELD AND NET RETURN, UNDER DRIP IRRIGATION AT NORTHWEST DELTA, EGYPT

Two field experiments were carried out at Wady Elnatron, El-Behera Governorate, during 2007 and 2008 seasons, to study the effect of irrigation water amounts and nitrogen rates, on cucumber yield and the net return from these treatments, under drip irrigation system. Split-plot design was used with four replicates. The main plots were assigned by four irrigation water amounts (100%, 90%, 80% and 70%) of evapotranspiration (ETc). The sub-plots were randomly assigned by four nitrogen rates (0 addition (N0), 50 (N1), 100 (N2) and 150 (N3) kg N fed. -1 . ) as ammonium nitrate. The other recommended agriculture practices were done. Four polynomial quadratic equations were established to show the following results: 1. The maximum and optimum N rates (Xm and Xopt ) were increased as irrigation water amounts decreased in the two seasons. 2. The maximum and optimum cucumber yields (Ym and Yopt) were decreased as irrigation water amounts decreased in the two seasons. 3. The highest maximum yield (23.01 ton fed -1 ), (1 feddan = 0.42 hectar), the highest total value of yield (27605 L.E. fed -1 ) and the highest return of N fertilizer (13864 L.E. fed -1 ) were obtained as irrigation water amount 100% of ETc used in the two seasons. 4. The efficiencies of N rates (eX) were decreased as N rates increased from N0 to N1, N2 and N3, respectively, with different irrigation water amounts . 5. The efficiency average ( X e ), the relative efficiency (EX) and the efficiency of nitrogen fertilizer at optimum rate (eXopt), were decreased as irrigation water amounts decreased. 6. The soil nitrogen content during plant growth (Xs) was increased as irrigation water amounts decreased. 7. The contribution of soil N was decreased as irrigation water amounts decreased in the two seasons. 8. The contribution of N fertilizer was increased as N levels increased in the two seasons.
Influence of Processing Methods on Mechanical and Structural Characteristics of Vacuum Microwave Dried Biopolymer Foams

Control of physical and mechanical properties of biopolymer (derived from food hydrocolloid) porous solids in terms of stress strain relationship during compression, porosity and pore size would enable their use for a wider range of purposes. Different types of dried cellular biopolymer foams were produced using different food hydrocolloids such as locust bean and alginate gums, gelatin, low and high methoxy pectin, methyl cellulose and starches (corn and tapioca) at various proportions. First different types of wet hydrogels were prepared by varying gel processing methods. Then they dried using microwave energy under vacuum called vacuum microwave drying. Before performing the drying process the initial Young's modulus of the hydrogels was measured. Pore size analysis and distribution percentage were done using mercury pore size analyser after drying. Relationship between the pore size distribution after drying and the initial Young's modulus was developed. Compressive test was performed for dried porous solids and true stress strain relationship curves were developed to classify nature of dried foams obtained from various gel types. Scanning Electron Microscopic study of individual samples was performed to view the internal structure of dried porous biopolymers.
Nitrous oxide emissions after application of inorganic fertilizer and incorporation of green manure residues

Abstract. Emissions of N2O were measured after application of NH4NO3 fertilizer and incorporation of winter wheat and rye green manures in two field experiments in southeast England. Incorporation of green manure alone resulted in temporary immobilization of soil N, small N2O emissions and also low availability of N for the following crop. Emissions were increased after application of inorganic fertilizer, and were further increased from integrated management treatments whereby green manure residues were incorporated after fertilizer application. The highest emission was from the incorporated winter wheat green manure plus fertilizer treatment, with 1.5 kg N2O‐N ha−1 (0.6% of N applied) being emitted over the first 55 days after incorporation. This high emission was attributed to the supply of C in the residues providing the energy for denitrification in the presence of large amounts of mineral N and the creation of anaerobic microsites during microbial respiration.
Structural determination of glucuronide conjugates and a carbamoyl glucuronide conjugate of carvedilol: Use of acetylation reactions as an aid to determine positions of glucuronidation

Carvedilol is metabolized via both oxidation and conjugation pathways in dog and rat to more than 12 different products. Several glucuronide conjugates of the parent drug were identified. The drug contains an aliphatic hydroxyl, an aliphatic amine and a carbazole amine, all of which are potential sites for conjugation with glucuronic acid. In order to determine the positions of glucuronidation, a strategy involving acetylation of the metabolites was devised. The metabolites were acetylated using acetic anhydride in either pyridine or aqueous solution, and the products were analyzed by fast atom bombardment mass spectrometry. Carvedilol was acetylated at both the hydroxyl and the aliphatic amine in pyridine and at only the aliphatic amine in aqueous solution. The carbazole nitrogen was unreactive under both conditions. Based on the acetylation patterns observed for the metabolites in pyridine or aqueous solution, the positions of conjugation were determined. Each of the five glucuronide metabolites of carvedilol formed in dog and rat was analyzed and the structures included two diastereomeric carbamoyl glucuronide metabolites formed from addition of CO2 and glcuronic acid to carvedilol, a carbazole-N-linked glucuronide, and two diastereomeric O-linked glucuronides. This approach should be generally applicable in many cases to determine the structures of glucuronide conjugates for compounds which contain more than one potential glucuronidation site.
Moisture sorption of Thai red curry powder

Moisture sorption study was conducted on Thai red curry powder prepared by two different drying methods, viz. microwave and hot-air drying. Moisture sorption isotherms of the red curry powder at 30 C and water activity in the range of 0.113-0.970 were determined by a static gravimetric method. The isotherms exhibited Type III behaviour. The moisture sorption data were fitted to several sorption models and a non-linear regression analysis method was used to evaluate the constants of the sorption equations. The fit was evaluated using the coefficient of determination (R 2 ), the reduced chi-square ( 2 ) and the root mean square error (RMSE). The GAB model followed by the Lewiski-3 model gave the best fit to the experimental data. The monolayer moisture content, taken as the safe minimum moisture level in the red curry powder, was determined using the BET equation and was found to range between 0.080 - 0.085 gram water per gram dry matter.
RESPONSE OF ALFALFA SEED YIELD AND YIELD COMPONENTS TO PHOSPHORUS FERTILIZING SYSTEMS AND SEEDING RATE AT SEMI-SALINE SOIL CONDITIONS

To study the effects of phosphorus (P) fertilizer (cow manure, phosphorus solublizing bacteria) and sowing density on seed production of alfalfa, an experiment was laid out in a three-replicated split-split plot design with four phosphorus fertilizer rates (0, 30, 60 and 90 kg ha−1) in main plots, three phosphorus-solublizing bacteria (9, 41strains, and no bacteria) in sub-plots and three sowing densities (2, 6 and 10 kg ha−1) in sub-sub plots. The highest seed yield resulted from 60 and 90 kg P ha−1. Application of bacteria strain 41 was more efficient than bacteria strain 9 in seed yield and 1000-seed weight. Seed yield at 6 seed kg ha−1 treatment was higher than 10 kg ha−1, although there was no significant difference between them. Based on the results of this experiment the triple application of P60, B41 and SD6 could be recommended as the best treatment for seed production of alfalfa (Cultivar ‘Nikshahri’) under the semi-saline condition.