Miracle-dz/UniFAR-FTUs huggingface dataset:
Hydrogen bonding in liquid methanol

Molecular‐dynamics simulations of liquid methanol have been carried out at two temperatures (T=300 and 200 K) to investigate the dynamics of hydrogen bonding. The mean lifetime of hydrogen bonds (defined in terms of a time‐averaged pair energy) is calculated and found to be 5–7 ps at 300 K, through the results depend on the averaging time used in the hydrogen bond definition. At 200 K the lifetime becomes much longer, by one order of magnitude or more. A bonding state is defined for each molecule according to the number of hydrogen bonds, and the mean lifetime of the states and the rate constants of transition between states are calculated. Molecules with two hydrogen bonds have much longer lifetimes than expected from the assumption that forming and breaking of hydrogen bonds occur randomly. Bonding autocorrelation and state autocorrelation functions are calculated, which enable us to have another definition of lifetimes and to discuss the way in which local diffusion occurs near molecules.
Impact of ion class and time on oral drug molecular properties

Using databases of oral drugs and recent compounds from the patents of major pharmaceutical companies, trends in molecular properties over time are identified. It is shown that the physical property profiles of oral drugs are not absolute, but depend on both ion class and the time of the drug invention. Properties examined include lipophilicity, molecular weight, hydrogen bond donors and acceptors, polar surface area, aromaticity, chirality and tetrahedral (sp3) carbon atom count. Lipophilicity is increasing over time in oral drugs that are neutral or acidic, but not in basic drugs, and has been converging in all ion classes towards a common constant range since the 1960s. In contrast, molecular weight is increasing over time in all ion classes. Hydrogen bond donors (OH + NH group count) are stable over time but hydrogen bond acceptors (O + N atom count) are increasing over time. It is shown that measures using sp3 atom and aromatic atom counts are inversely related and a new parameter, Ar atom count – sp3 atom count (Ar-sp3), describing shape or aromatic/aliphatic balance, is introduced. Ar-sp3 is constant over time in oral drugs, but is higher in patented compounds, independently of molecular weight and lipophilicity. The ion classes in patent compounds occupy distinct molecular weight/lipophilicity/shape chemical space. These properties are significantly increased versus oral drugs, with the exception of the most recently discovered acidic drugs, and occur in most, but not all target classes. While ceilings for lipophilicity in acids and neutral compounds may not have been reached, the design of potential drug molecules with reduced ADMET risk is indicated by a seeking a better balance between lipophilicity, 3-dimensionality and aromaticity.
Polycyclic aromatic hydrocarbons and molecular equilibria in carbon-rich stars

Thermal equilibrium (TE) molecular concentrations are computed for several carbon-rich elemental compositions and various total gas pressures. Such calculations may be used to estimate the molecular abundances in a carbon-rich stellar photosphere and its vicinity. The six elements and seventy molecules considered include observed molecules and radicals, polycyclic aromatic hydrocarbons (PAHs) up to the size of coronene, long-chain hydrocarbons, the cyanopolyyne group, and complex ring compounds. The thermodynamic data used are from the recent literature or are estimated. Condensations of graphite, silicon carbide, and quartz are also considered
Quantitative structure activity relationship and toxicity mechanisms of chlorophenols on cells in vitro

Abstract3-(4,5-dimethylthiazd-2-yl)-2,5-diphenylentrazolium bromide (MTT) reduction assay was used to investigate the acute toxicity of 8 different chlorophenols (CPs) on rat connective tissue fibroblast L929 cells and human liver cancer HepG2 cells. Combined with the data from Quantitative Structure Activity Relationship (QSAR) approach of CPs by using the octanol-water partition coefficients (Kow), an effective model was deduced to evaluate the cytotoxicity of these chemicals. Furthermore, the relationship between the structures of CPs and their cytotoxicity was proposed. The results show that 2-chlorophenol (2-CP), 4-chlorophenol (4-CP), 2,6-dichlorophenol (2,6-DCP), 2,4-dichlorophenol (2,4-DCP), 2,4,6-trichlorophenol (2,4,6-TCP) and 2,3,4-trichlorophenol (2,3,4-TCP) induced apoptosis, whereas, 2,3,5,6-tetrachlorophenol (2,3,5,6-TeCP) and pentachlorophenl (PCP) demonstrated more characteristic of necrosis than apoptosis. These results establish a good experimental base both for developing the comparative evaluation of toxicity of CPs in vitro and for elucidating the toxicity mechanisms of them.
The Verification of 3 Dimensional Nodal Kinetics Code ANCK Using Transient Benchmark Problems

Three-dimensional (3D) neutronics and thermal-and-hydraulics (T/H) coupling code, ANCK/MIDAC, has been developed. ANCK/MIDAC consisted of the 3D nodal kinetic code ANCK and the 3D drift flux T/H code MIDAC. In order to verify the adequacy of ANCK that is a kinetics engine of this coupling code, several international benchmark problems have been performed. The calculation results of LMW (Langenbuch, Maurer and Werner) benchmark problems, PWR rod ejection benchmarks and PWR benchmarks on uncontrolled withdrawal of control rods at zero power are shown in this paper. The comparison of the results with the reference solutions shows very good agreements with the main core parameters.
Effects of pH and phosphate competition on the transport of arsenate

The effects of pH and phosphate (PO 4 ) competition on arsenate (AsO 4 ) sorption by soils and aquifer materials have been previously investigated in batch studies, however, little has been reported on processes that influence AsO 4 transport through porous media. Consequently, the objective of this study was to determine the effects of pH and PO 4 on the transport of AsO 4 under conditions where reaction and mass transfer rates may be controlling pore-water AsO 4 concentrations. Saturated column transport experiments (pore water velocity = 1 cm h -1 ) were performed using a sand containing free Fe oxides in which a pulse of 73 AsO 4 (133 μM ) was applied in the presence of 0, 13.4, 134, and 1340 μM PO 4 at pH values of 4.5, 6.5, and 85. Breakthrough curves (BTCs) of AsO 4 exhibited low recovery and significant tailing at pH values of 4.5 and 65 in the absence of PO,. Competition between PO 4 and AsO 4 for sorption sites resulted in increased AsO 4 mobility; however, even in the presence of PO 4 levels representing more than 100% of maximum sorption capacity for the columns, significant amounts of AsO 4 remained sorbed to the sand. Application of a continuous PO, pulse to a column containing sorbed AsO 4 resulted in an increase in AsO 4 recovery (>35%); however, even after total PO, loading exceeded the column capacity by more than two orders of magnitude, approximately 40% of the applied AsO 4 remained sorbed to the sand indicating that rates of AsO 4 desorption play an important role in transport of AsO 4 through porous media.
Molecular Structure of Isotactic Polypropylene Formed from Homogeneous Solution. Gelation and Crystallization

The molecular structure and morphology grown from isotactic polypropylene (iPP)/o-dichlorobenzene solution were investigated by thermal analysis and high-resolution solid-state 13C NMR. The morphology varied depending on incubated temperature. A gelation occurred below 70°C, while the crystallization took place over 80°C. The crystal obtained was identified with the α-form, which is the most stable crystalline modification of iPP. In CP/MAS 13C NMR spectrum, the chemical shift of methylene, methine, and methyl carbons provided almost the same shift for both the gel and α-form, but the characteristic doublet for methylene and methyl signals of the gel was different in intensity ratio with the α-form. These results indicate that the gel-forming crystal is identified with α1-form, being the disordered α-form. Indeed, the lower melting temperature and smaller melting enthalpy than the crystal were observed by thermal analysis. This result connects to the incompleteness of crystal formed in the gel.
Effects of Zeolite on Soil Nutrients and Growth of Barley Following Irrigation with Saline Water

ABSTRACT Soil salinity is a major abiotic factor limiting crop production but an amendment with synthetic zeolite may mitigate effects of salinity stress on plants. The objective of the study was to determine the effects of zeolite on soil properties and growth of barley irrigated with diluted seawater. Barley was raised on a sand dune soil treated with calcium type zeolite at the rate of 1 and 5% and irrigated every alternate day with seawater diluted to electrical conductivity (EC) levels of 3 and 16 dS m−1. Irrigation with 16 dS m−1 saline water significantly suppressed plant height by 25%, leaf area by 44% and dry weight by 60%. However, a substantial increase in plant biomass of salt stressed barley was observed in zeolite-amended treatments. The application of zeolite also enhanced water and salt holding capacity of soil. Post-harvest soil analysis showed high concentrations of calcium (Ca2 +), magnesium (Mg2 +), sodium (Na+), and potassium (K+) due to saline water especially in the upper soil layer but concentrations were lower in soils treated with zeolite. Zeolite application at 5% increased Ca2 + concentration in salt stressed plants; concentrations of trace elements were also increased by 19% for iron (Fe2 +) and 10% for manganese (Mn2 +). The overall results indicated that soil amendment with zeolite could effectively ameliorate salinity stress and improve nutrient balance in a sandy soil.
Effect of dehydrated-attapulgite nanoinclusions on the thermoelectric properties of BiSbTe alloys

Dehydrated-attapulgite (D-ATP) is a kind of oxide possessing nanorod structure; its major component is SiO2 with Mg2+ and Al3+ cations. Here, we fabricated p-type BiSbTe alloys with D-ATP nanoinclusions by zone melting method and investigated their thermoelectric performance. Both the electrical and thermal transport properties have been optimized by adding D-ATP, especially the lattice thermal conductivity was decreased significantly. The maximum thermoelectric figure of merit ZT reached 1.3 at 420 K, which is a very profitable value for commercial applications.
Study of liquid injection impact on the performance of new refrigerant mixtures

In this paper, the test results of liquid injection impact on the performance of new alternative refrigerant mixtures such as: R‐410A, R‐507, R‐407C and R‐404A are discussed, analysed and presented. The test results were obtained using an air‐source heat pump set‐up with enhanced surface tubing under various liquid injection ratios. Performance tests were conducted according to the ARI/ASHRAE standards.
Genetic linkage studies of the functional psychoses

Applying linkage analysis to diseases with complex inheritance presents special problems, and it is necessary to give due consideration to the implications of uncertainties in diagnosis and mode of transmission. The methodology chosen was to apply genetic linkage analysis using DNA markers to a number of moderate to large pedigrees containing multiple cases of schizophrenia or manic depression (but not both). Special databases were developed and computer programs written to facilitate the efficient and reliable management of the large amount of data generated. In addition two new techniques were developed and validated: a method for obtaining rapid approximations to the multipoint lod score based on supplied two-point lod scores, and a method for using a dummy quantitative variable to code for different degrees of affection. New and highly polymorphic markers were typed in the cohort of schizophrenia pedigrees which had originally yielded positive lod scores with chromosome 5q markers. These resulted in lod scores which were much more negative than previously. A significant exclusion was obtained over much of the region, although a positive lod score of 2.4 remained in one of the pedigrees using the DOMSS (schizophrenia spectrum) affection model. The same region was examined in two new cohorts of pedigrees, and significantly negative lod scores were obtained. Markers on the long arm of chromosome 11 in the region of the gene for the dopamine D2 receptor yielded strongly negative lod scores. Five manic depression pedigrees were studied and a segregation analysis was performed to determine an appropriate transmission model. The best-fitting model incorporated an autosomal dominant gene with incomplete penetrance predisposing to both bipolar and unipolar affective illness in these pedigrees. Linkage analysis with markers on 5q, Xq and 9q yielded negative results, though not conclusively so for F9 on Xq27.
Analysis of modified free vascularized fibular grafting for the treatment in patients with avascular necrosis of femoral head (AVNFH)

Objective To evaluate the clinical efficacy and its complications in patients with avaseular necrosis of femoral head (AVNFH) by modified free vascularized fibular grafting. Methods 50 patients(75 hips) with AVNFH ，the disease was caused by trauma in 20 cases(30 hips)，use of steroids in 15cases (23 hips)，consumption of alcohol in 11 cases (16 hips) and especially condition in 4eases (6 hips). Of 75 hips，27 were classified as stage Ⅱ;38 as stageⅢ，10 as stageⅣaccording to Steinberg system; the Harris hip scores were 78.5，65.4 and 57.4 before treatment respectively. Results The duration of the fibular osteotomy was 10 to 35 min( 18 min on average). The duration of the total operation was 80 to 130 min(95 min on average). After operation，Harris hip scores in most cases were improved. According to postoperative X-ray，60 hips ( 80.0% ) were improved to different extents and 13 hips ( 17.3% ) had no significant changes. Deterioration occurred in 2 hips(2.7% ). Conclusion The modified free vascularized fibular grafting is an effective methods for the treatment in patients with avascular necrosis of femoral head Key words: Femoral head; Bene transplantation
STUDIES ON FLOWDYNAMICS OF FALLING FILMS OF WATER AND ITS EFFECT ON CLEANING OF STAINLESS STEEL

SUMMARY— Factors such as inclination angle of the test surface, flow rate and temperature and composition of cleaning solutions were examined for their influence on cleaning an 18-in. -wide sheet of No. 4 finish stainless steel by gravity flow of falling films of water and detergent solutions. A suspension of B. subtilis spores was used to contaminate the test surface. After a cleaning treatment, the percentage of spores remaining as measured by a direct surface agar plate method IDSAPI was used to calculate cleaning efficiency. Flows of water and cleaning solutions ranged from 50 to 250 lb/min. After detergent solutions, a post-rinse with water at 100°F for 5 min was used. Another setup with a smaller plate and a constant flow rate of 45 lb/min was used to study the effect on cleaning of varying plate angle between the limits of 60 degrees either side of vertical. Washing time was standardized at 10 min for the large plate and 15 min for the smaller one. Results indicated that cleaning improved with temperature, flow rate and with the presence of acid or alkaline cleaning agents. Cleaning was most effective when the plates were in the vertical position.
A comparison of the properties of various preparations of sodium alginate

Fifteen specimens of sodium alginate from various brown algae, including species of Laminaria, Fucus and Ascophyllum, have been prepared in the laboratory or obtained from commercial sources. Tests on these samples included measurements of optical rotation, ionic mobility, rate of sedimentation, viscosity and content of sulphated ash. Most specimens were homogeneous by electrophoresis and in the ultracentrifuge. The content of alginate of the samples varied from 61.7 to 99.6%. Rate of sedimentation was strongly dependent on concentration. Electrophoretic mobilities varied only slightly. Viscosity varied much more widely than other physical properties and was the best criterion of state of polymerization. Fucoidin was detected as impurity in some preparations. From the best preparations examined the following values were obtained: [α]d20° = −133°to −140°; μ = 2.9 to 3.1 × 10−4 cm.2 sec. −1 volt−1 at 25°, pH 5.5, I 0.05; s40 = 1.3 to 1.6 S (c = 0.5%); sulphated ash = 34.0 to 35.9%. Viscosity varied from 2 to 20 centistokes at 25°in 0°1n-NaCl (c = 0.25% w/w). Values for [η] varied from 3.6 to 19.2 corresponding to a degree of polymerization of 210 to 1,100 and particle weight of 42,000 to 222,000. The specific refractive increment of sodium alginate was found to be 0.160 g. −1 cm.3.
Molecular Interactions of Surfactants in Mixed Monolayers at the Air/Aqueous Solution Interface and in Mixed Micelles in Aqueous Media: The Regular Solution Approach

Experimental area/molecule data (Aexpt) at the air/aqueous solution interface after mixing, ideal mixing area/molecule data (Aideal), based upon area/molecule data at that interface before mixing, and regular solution theory have been used to explain the values of surfactant molecular interaction (β) parameters observed in mixed monolayers and mixed micelles. The value of the β parameter reflects the difference in surfactant−surfactant interactions before and after mixing. In ionic−nonionic surfactant mixtures, when surfactant−surfactant interactions are weak, reduction in electrostatic self-repulsion interaction energy of the ionic surfactant, due to the dilution effect upon mixing, is suggested as a major contributor to the negative β values observed for mixed monolayers and mixed micelles. Steric effects appear when surfactant molecular structure varies in the size of the headgroups and in the branching of the hydrophobic groups. It is suggested that the effect of an increase in the size of the hydroph.
Analgesic Properties of Umbellatine from Psychotria umbellata

Interesting analgesic activity has been previously identified in alkaloids isolated from the genus Psychotria (Rubiaceae). We here report the analgesic activity of umbellatine, a new glycoside indole monoterpene alkaloid isolated from Psychotria umbellata. Umbellatine produced a dose-dependent (100-300 mg/kg) analgesic effect, partially reversed by naloxone, in the tail-flick and hot-plate models. These results suggest an analgesic effect at least in part associated with the activation of opioid receptors. In the formalin- and capsaicininduced pain models, umbellatine (100-300 mg/kg) elicited significant and dose-related antinociception. Umbellatine acts synergistically when co-administered with the NMDA antagonist MK-801. These results indicate the involvement of NMDA receptors in the umbellatine mechanism of action. Such a combined mode of action can be of relevance for developing analgesics useful in neurophatic pain.
The effects of future supersonic aircraft on stratospheric chemistry modeled with varying meteorology

The potential impact of a future fleet of high-speed civil transports (HSCTs) on the year 2015 atmosphere is examined using the three-dimensional stratospheric chemical transport model, SLIMCAT. The model scenarios performed are identical to those used by the recent Intergovernmental Panel on Climate Change [1999] aircraft assessment. The importance of the background meteorological conditions in determining the potential impact of HSCTs is assessed by forcing the model with U.K. Meteorological Office analyses for the years 1992–1998. The use of annually varying meteorological analyses leads to an interannual variability in the modeled transport of aircraft-emitted NOx and H2O from the North Atlantic flight corridor. The resulting calculated O3 perturbation exhibits an interannual variability of ∼50 ppbv in the middle stratosphere, which is of a magnitude similar to the differences between the O3 perturbations calculated by models within Intergovernmental Panel on Climate Change [1999], This result highlights both the importance of the chosen background meteorological conditions in aircraft assessments and the extent to which differences in meteorology contribute to differences between model calculations.
INTERACTION OF METHYL- AND ETHYL‐AMMONIUM IONS AND PIPERIDINIUM IONS WITH SOILS

We measured exchange equilibria between A+ (NH4+, AA+ = CH3NH3+, (CH3)2NH2+, (CH3)3NH+, (CH3)4N+, and (C2H5)4N+ and Pip+ = (CH2)5NH2+) and Ca2+ for eight soil and clay samples at pH 5.7 to 7.5 and at the total cation concentration of 0.10 N. The adsorption capacity for A+ is equal to or smaller than that for Ca2+, depending on the kind of ion-exchange materials, and is very much affected by their selectivity for A+. Smectite in bentonite showed high selectivities for large AA+ and Pip+, whereas smectite in a Red-Yellow Soil and halloysite in weathered andesite did not show these high selectivities for large AA+. Ando soils containing imogolite and allophane showed low to extremely low selectivities for large AA+ and Pip+, and humus in an Ando soil and a Chernozem soil showed low selectivities similarly for different AA+ and relatively high selectivity for Pip+. Generally, the high and low selectivity sites for A+ can be associated with constant and variable charge sites, respectively. In addition, the “coverup” by large A+ and its “exclusion” from the exchange sites can also affect its adsorption by the soil.
Effect of temporary calcium deficiency on tomato growth and mineral nutrition

Abstract The effects of temporary calcium deficiency on the growth and mineral nutrition of whole tomato (Lycopersicon esculentum All. cv. Rondello) plants were investigated at the 22–23 leaf stage. Three deficiency period durations (5, 8, and 10 days or ‐Ca5, ‐Ca8, and ‐Ca10, respectively) were tested during the two series of hydroponic experiments in a greenhouse. At the end of the calcium deficiency period, the plants were supplied again with a standard nutrient solution. In the plants subjected to a 5‐day calcium deficiency, stem growth and new leaf formation were slowed 10–12 days after the onset of the treatment. The effect was rapidly attenuated and no visual symptom was observed thereafter. The stem growth slow‐down induced by treatments ‐Ca8 and ‐Ca10 8–10 days after the onset of calcium deficiency was followed by the rapid appearance of visual symptoms and by the death of the apical meristem. Thus, beyond five days, even though the plant was supplied again with calcium, the appearance of visual .
Formas de manganês e ferro em solos de referência de Pernambuco

Benchmark soils are a collection of soil orders that represents a particular geographical region. Knowledge on their properties and behavior may be applied to solve management problems of other soils with similar properties. The present study was carried out to determine the Mn and Fe available concentration by different extractants and their distribution among soil fractions in benchmark soils of Pernambuco State, Brazil. It was also aimed at studying the relationship between routine extractants and micronutrient forms in the soils. Manganese and iron concentrations were determined in the first two soil horizons by Mehlich-1, Mehlich-3, DTPA, and EDTA extractants. In addition, the soil samples were sequentially extracted to determine the elements conten in exchangeable, organic matter and amorphous and crystalline iron oxides fractions. The results showed that the exchangeable and organic matter fractions were were mostly responsible for the retention and availability of Mn in the soils, while the organic matter fraction was mainly related to Fe available contents due to its low concentration in the exchangeable fraction. In general, available concentration of Mn and Fe in most benchmark soils of Pernambuco are medium to high, and deficiencies are not expected in short and medium terms. Mehlich-1 and DTPA presented the best correlations with most bioavailable forms of Mn and Fe and, as a result, they may be properly used for an assessment of the availability of such elements in soils of Pernambuco.