Miracle-dz/UniFAR-FTUs huggingface dataset:
The Tension of Composite Fluid Surfaces and the Mechanical Stability of Films of Fluid

The tension of a composite surface composed of a fully separated layer of one fluid (say oil) spread over a mass of another fluid (say water) is given by the equation T = TA+TAB, where A and B denote respectively the oil layer (exterior layer) and the water (interior mass). If z be the depth of the exterior layer, then, for a given temperature θ , the quantity TA will reach a constant value when z is either > twice the range of action of the oil molecules on each other, or > the sum of two values, namely, the range of action of oil molecules on each other, and of the oil molecules on the water molecules. Let Z be the lowest value of Z for which T θ is constant: ½Z is equal to the greater of two quantities, the range of action of the molecules of oil, or the mean of this value plus the range of action of these molecules upon the molecules of water.
Ground‐state properties of alkali dimers XY (X, Y=Li to Cs)

Pseudopotential configuration interaction (CI) calculations using large basis sets have been performed for all homonuclear and heteronuclear alkali dimers XY (X,Y=Li to Cs). Results are given for ground‐state spectroscopic constants. The maximum deviations from accurate experimental data are 0.03 A for Re, 0.02 eV for De, 4 cm−1 for ωe, 0.02 eV for ionization energies, and 0.1 D for dipole moments. Predictions are made for a number of experimentally uncertain or unknown values.
Passivity-Based Dual-Loop Vector Voltage and Current Control for Grid-Forming VSCs

This letter proposes a passivity-based dual-loop vector voltage and current control method for grid-forming voltage-source converters (GFM-VSCs). A passive output impedance of GFM-VSC is guaranteed in both the voltage control mode and the current-limiting mode with a wide range of time delay. The frequency-domain analysis, simulation and experimental tests validate the effectiveness of the approach.
Synthesis and purification of poly(L-lactic acid) using a one step benign process

In this study, supercritical carbon dioxide (scCO2) was used as an alternative solvent for the synthesis and purification of poly(L-lactic acid) (PLLA) with a control on molecular weight. The synthesis of low molecular weight PLLA is desirable for applications such as drug delivery, resorbable implant applications and copolymerization of injectable polymer. Polymerizations were carried out in the presence of tin(II) 2-ethylhexanoate (Sn(Oct)2) and diethylene glycol (DEG) as catalyst and initiator, respectively. The resultant polymers were characterized and analysed by GPC, 1H NMR, ATR-FTIR, TGA and DSC. In particular, the effects of temperature, reaction time and pressure on polymer number average molecular weight (Mn), yield and polydispersity index (PDI) were investigated. Statistical analysis showed that temperature had the most significant effect on Mn, yield and PDI; this was followed by time and then pressure. An increase in temperature led to a significant increase in Mn, yield and PDI due to enhanced reactants solubility in CO2. Time and pressure had considerable effect on Mn and yield but not PDI. The optimum conditions for synthesising low molecular weight PLLA was 80 °C, 160 bar and 17 hours. Similar conditions were also tested and found to be efficient for removing the impurities. The results of this study demonstrated the feasibility of using a one pot process for the synthesis and purification of PLLA. We achieved high yield, very low PDI and tuneable Mn ranging from 1200 to 13 700 g mol−1 within the range examined. The process allowed eliminating the use of toxic organic solvent, stabilizer and esterification promoting agent. The synthesis of low molecular weight PLLA is desirable for applications such as drug delivery, resorbable implant applications and copolymerization of injectable polymer.
Screening the structural space of bicyclo-DNA: Synthesis and thermal melting properties of bc4,3-DNA

In attempts to screen the structural and functional properties of bicyclo-DNA, in which the ribose C(3′) and C(5′) centers are integrated into an additional five-membered carbocyclic ring ([3.3.0]-series) we have now synthesized and investigated a ring enlarged analogue in which C(5′) and C(3′) are spanned by a six-membered carbocyclic ring ([4.3.0]-series). The synthesis of the corresponding bc4,3-T nucleoside 13 was performed in 12 steps by starting from known allyl furanose 1. X-ray analysis of its benzyl protected precursor 12 showed the cyclohexane ring to adopt a chair conformation with the O(5′) substituent in an axial position. The furanose part shows clearly S-type sugar pucker. This nucleoside was converted into the corresponding phosphoramidite building block 15 and incorporated into oligodeoxynucleotides by standard phosphoramidite chemistry. The thermal stabilities of oligonucleotides with single or double incorporations of bc4,3-T residues, paired to complementary DNA or RNA, were found to be similar to those of unmodified oligonucleotides (–2.3 to +0.7 °C per modification) and to those with the known bc-T modifications. We also found that mismatch discrimination in the bc4,3-T series was similar to that of the natural series but less discriminative in comparison to the known bc-T series. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
Liquid-liquid equilibria for binary and ternary polymer solutions with PC-SAFT

Two algorithms for evaluating liquid−liquid equilibria (LLE) for binary and ternary polymer solutions are presented. The binary algorithm provides the temperature versus concentration cloud-point curve at fixed pressure, whereas the ternary algorithm provides component 1 versus component 2 concentration coexistence curves at fixed pressure and temperature. The algorithms automatically trace the entire liquid−liquid coexistence curves in steps by adjusting the step size, generating initial estimates, and subsequently solving the phase-equilibrium problem by a second-order method. The algorithms are used for investigating the correlative and predictive capabilities of the thermodynamic model PC-SAFT. The investigation shows that the model correlates well experimental LLE data for binary as well as ternary systems but further predicts the behavior of the ternary systems with reasonably good accuracy, even by using interaction parameters obtained from binary vapor−liquid equlibrium data.
International Union of Crystallography Commission on Crystallographic Apparatus Accuracy of Structure Factors from X-ray Powder Intensity Measurements*

The accuracy of the determination of the structure factors from a powder diffraction measurement is studied in light of a representative example: nickel with Cu Kct radiation. Various sources of error in the absolute measurement and methods of sample characterization are discussed. The contributions of various extraneous scattering mechanisms are assessed. From these considerations it is possible to separate the Bragg scattering, providing measurements are made through virtually the entire angular range. Results are given in detail for a standard sample, a duplicate of which can be made available to interested workers. The relationship of these results to the structure factors of the sample is discussed in terms of a model calculation, in terms of line shape analysis, and in terms of some comparative measurements on various samples of Ni and MgO. All these analyses indicate the impossibility of preparing a single sample which is ideally mosaic. Thus it is incorrect to relate the measured integrated reflection to the structure factor with the customary simple formula when high accuracy is required.
Biological and biomimetic oxygen electro-reduction by enzymes

National Science Foundation DGE-0549500: Integrative Graduate Education and Research Traineeship in Integrating Nanotechnology with Cell Biology and Neuroscience; Department of Defense/Air Force Office of Scientific Research Multidisciplinary University Research Initiative FA9550-06-1-0264: Fundamentals and Bioengineering of Enzymatic Fuel Cells; the Academy of Finland; the Alfred Kordelin Foundation.
Characterization of Photoactive Centers in N-Doped In2O3 Visible Photocatalysts for Water Oxidation

N-doped In2O3 films and powders were synthesized, characterized, and evaluated for photoelectrochemical water splitting. The synthetic process was followed in detail by FTIR and UV−vis spectroscopy and the In complex was characterized by X-ray crystallography. NMR, XPS, and EPR were combined in an effort to track the N speciation at each step of the synthesis. The structural, optical and photoelectrochemical properties of the final products (films and powders) were analyzed. Compared to undoped In2O3, N-doped In2O3 showed an increased absorption in the 350−500 nm range with a red shift in the band gap transition. Electrodes prepared from NH4Cl exhibit higher photoactivity compared to the electrodes prepared from urea. NMR, XPS, and EPR results showed that inert amino- and nitrate-type species adsorbed on the surface were produced from urea and NH4Cl, which count toward the N atomic percent but do not increase the activity of In2O3. However, a nitrate-type species in interstitial sites and a paramagnetic s.
CONSUMPTION OF NON-COW’S MILK BEVERAGES AND HEIGHT IN CHILDHOOD

Background: Non-cow’s milk beverages among children are increasingly being consumed due to perceived health benefits. However, non-cow’s milk contains less protein and fat than cow’s milk and may not have the same effect on height. I hypothesized that consumption of non-cow’s milk beverages would be associated with lower childhood height. Methods: A cross-sectional analysis of TARGet Kids! data on healthy children 2-5 years of age was conducted. Multivariate linear regression models were used to test the association between daily volume of non-cow’s milk beverage consumption and height-for-age z-scores. Results: Higher non-cow’s milk consumption was associated with lower childhood height. Each daily cup of non-cow’s milk was associated with a lower height-for-age z-score of 0.11 (95% CI: 0.16, 0.05, P<0.001) or 0.42cm (0.61, 0.19cm) which was predominantly driven by soy beverage consumption. Conclusion: Consumption of non-cow milk beverages, specifically soy beverages, were associated with lower childhood height. Consumption of Non-Cow’s Milk Beverages and Height in Childhood
A grand ensemble Monte Carlo study of krypton adsorbed on graphite

Computer simulations have been carried out along the 90·2 K isotherm for the adsorption of Kr on graphite. The grand ensemble Monte Carlo technique was used and the adsorbate and adsorbent were represented by widely accepted two body potentials. Additional runs were also carried out in which the third body force, due to the adsorbent substrate was introduced into the Kr-Kr potential. In agreement with earlier work, no stable commensurate phase could be found, and it is concluded that a further development of intermolecular potentials is required in order to achieve agreement between simulation and experiment. The analysis of the data from MC runs employed conventional examination of distribution functions, the use of free energies as in earlier work, and also new methods, developed in the course of this work, for the examination of lateral distributions and snapshots.
GROWTH-DEPENDENT CHANGES IN BLOOD UREA NITROGEN LEVELS IN LINCOLN AND SOUTHDOWN LAMBS

The concentration of blood plasma urea nitrogen (BUN) was measured at bi-weekly intervals in four groups of growing Lincoln and Southdown lambs which received the same ration throughout their growth period. BUN increased with age and weight in each group. Although all groups showed similar changes in BUN with age, BUN concentration increased at 0.73 × 10−2, 0.88 × 10−2, 0.91 × 10−2, and 1.23 × 10−2 mg per kg of body weight gained in the case of Lincoln males, Lincoln females, Southdown males, and Southdown females, respectively. The average rates of gain for these groups were 0.33, 0.28, 0.26 and 0.20 kg per day, respectively. It appeared from these studies that at any given weight, the more mature animals at that weight tended to have higher BUN concentrations and a higher rate of increase of BUN with weight.
A SIMPLE GRADIENT RP-HPLC METHOD FOR THE QUANTIFICATION OF HYDROCHLOROTHIAZIDE, AMLODIPINE BESYLATE AND NEBIVOLOL HYDROCHLORIDE IN PHARMACEUTICAL DOSAGE FORMS

Reverse phase HPLC method has been developed for the simultaneous quantification of Hydrochlorothiazide, Amlodipine besylate and Nebivolol in pharmaceutical dosage forms. chromatographic test was carried out by using a Develosil C ABSTRACT Reverse phase HPLC method has been developed for the simultaneous quantification of Hydrochlorothiazide, Amlodipine besylate and Nebivolol in pharmaceutical dosage forms. chromatographic test was carried out by using a Develosil C ABSTRACT Reverse phase HPLC method has been developed for the simultaneous quantification of Hydrochlorothiazide, Amlodipine besylate and Nebivolol in pharmaceutical dosage forms. chromatographic test was carried out by using a Develosil C
Cyclic Voltammetric Investigations of Dopamine at Poly(Losartan) Modified Carbon Paste Electrode

The poly (losartan) film was prepared on the surface of carbon paste electrode by electrochemical method using cyclic voltammetric technique. The poly(losartan) film modified carbon paste electrode was calibrated with standard potassium ferrocyanide solution in 1 M KCl as supporting electrolyte. The prepared poly(losartan) film coated electrode exhibits excellent electrocatalytic activity towards the detection of dopamine at neutral pH. The effect of scan rate, concentration and pH was studied. The overall process was found to be diffusion-controlled. Keywords-Losartan, Electropolymerisation, Dopamine, Ascorbic Acid, Cyclic Voltammetry, Modified Carbon Paste Electrode
Protective action of herbal melanin against carbon tetrachloride induced Hepatotoxicity

The present study investigated the efficacy of a herbal melanin derived from Nigella sativa L. seed coats (NS melanin) on prevention of carbon tetrachloride (CCl4) induced acute hepatic injury in Wistar rats. Hepatic damage due to CCl4 intoxication was assessed by quantifying the markers of hepatic oxidative damage, aspartate transaminase (AST), alanine transaminase (ALT) and hepatic liver peroxide marker malondialdehyde (MDA). Treatment of the rats with CCl4 increased the levels of AST, ALT in the blood and MDA in liver homogenate. Pre-treatment with herbal melanin solutions resulted in significant reduction in the levels of the hepatic enzymes and peroxides in a dose related manner. Our findings provide evidence to demonstrate that Nigella sativa L. melanin has a potent hepato-protective effect on CCl4- induced liver injury in rats. It is proposed that the action of melanin is through its antioxidative and immunomodulatory activity via activation of Toll-like receptor 4 and subsequent release of IL-6. (Abstract)
COMPARISON OF THREE 3D-QSAR METHODS USING A NOVEL CLASS OF MURF INHIBITORS

MurF was considered as an attractive target for new antibacterial discovery. In this paper, three QSAR methods were employed, viz. comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram QSAR (HQSAR), to derive highly predictive QSAR models for designing novel MurF inhibitors and comparing different 3D-QSAR/alignment methods. QSAR models with high predictive ability for MurF inhibitors were successfully constructed in terms of cross-validation q2, standard error and predictive coefficient r2, which were around 0.70, 0.55 and 0.99, respectively. All the models from different methods were in good agreement with each other. Compounds with indeterminate activities were used as a test set; results showed that CoMSIA had the best predictive ability, followed by HQSAR and CoMFA. Based on these models, some key features for designing new MurF inhibitors were identified. A virtual database screen process was proposed based on the combination of these models.
Effects of respiratory settings on stroke volume variation derived from the Vigileo Flotrac system: comparison with pulse pressure variation(和訳中)

Study Objective To compare the stroke volume variation (SVV) derived from VigileoFlotrac system with the pulse pressure variation (PPV) under different ventilator settings. Design Prospective measurement study Setting Operating room in the university hospital Patients 12 patients (ASA physical status 1-2) who underwent elective surgery Methods Simultaneous readings of SVV from VigileoFlotrac system and PPV while gradually increasing and then decreasing positive end-expiratory pressure (PEEP) from 0 to 15 cm H2O in 5 cm H2O increments. Main Results SVV significantly increased with PEEP >10 cm H2O, being variously 6% ± 2% (PEEP = 0 cm H2O), 8% ± 2% (PEEP = 5 cm H2O), 11% ± 6% (PEEP = 10 cm H2O), 17% ± 10% (PEEP = 15 cm H2O), 11% ± 8% (PEEP = 10 cm H2O), 7% ± 3% (PEEP = 5 cm H2O), and 6% ± 1% (PEEP = 0 cm H2O). PPV values significantly increased at a PEEP of 15 cm H2O, being variously 7% ± 4% (PEEP = 0 cm H2O), 8% ± 4% (PEEP = 5 cm H2O), 10% ± 4% (PEEP = 10 cm H2O), 13% ± 5% (PEEP = 15 cm H2O), 10% ± 4% (PEEP = 10 cm H2O), 7% ± 4% (PEEP = 5 cm H2O), and 6% ± 3% (PEEP = 0 cm H2O). Conclusions SVV derived from VigileoFlotrac system was significantly increased under a PEEP of 10 and 15 cm H2O, although PPV values were not significantly affected at a PEEP of 10 cm H2O and below. Hence, SVV derived from VigileoFlotrac system might overestimate fluid responsiveness under PEEP > 10 cm H2O.
Perturbative perspectives on the chemical reaction prediction problem

When a molecule is in the presence of a chemical reagent, the external potential and the number of electrons in the molecule change. This leads to perturbative perspectives on chemical reactivity, wherein the response of a molecule to various “model perturbations” of the external potential and number of electrons is used to predict its reactivity. The perturbative perspective allows one to treat indices associated with conceptual density functional theory in a unified way. Here we concentrate on the implications of the perturbative perspective in describing regioselectivity and certain global properties of molecules, specifically, their electrophilicity, nucleofugality, and electrofugality. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Aqueous Phase Biodegradation Kinetics of 10 PAH Compounds

Biodegradation kinetics were individually studied for 10 polycyclic aromatic hydrocarbons (PAHs): naphthalene, 1-methylnaphthalene, 2-methylnaphthalene, 2-ethylnaphthalene, acenaphthene, fluorene, .
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule

The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squares refinement of x‐ray diffraction data from organic molecular crystals than those for the isolated hydrogen atom. It has been shown that within the spherical approximation for the bonded hydrogens in H2, a least‐squares refinement of the atomic positions will result in a bond length (Re value) short of neutron diffraction or spectroscopic values. The spherical atoms are optimally positioned 0.07 A off each proton into the bond. A nonspherical density for the bonded hydrogen atom in the hydrogen molecule has also been defined and the corresponding complex scattering factors have been calculated. The electronic density for the hydrogen molecule in these calculations was based on a modified form of the Kolos—Roothaan wavefunction for H2. Scattering calculations were made tractable by expansion of a plane wave in sph.
Crystalline Organization of a Methanofullerene as Used for Plastic Solar‐Cell Applications

Crystalline organization of a methano-fullerene, [6,6]-phenyl C-61 butyric acid methyl ester (PCBM), as achieved in various thin-film deposition techniques, is reported. Mechanically stable, and thus self-supporting, thin films obtained via fast solvent evaporation techniques are found to be composed of densely and homogeneously distributed PCBM nanocrystals with various crystallographic orientations, as shown schematically in the Figure.
Kinetics of Gas Discharging in a Glass of Champagne: The Role of Nucleation Sites

In this study, bubble production in a glass of champagne was used as a common tool to illustrate and better understand the nonclassical heterogeneous bubble nucleation from pre-existing gas cavities, referred as type IV nucleation in a recent review article (Jones et al. Adv. Colloid Interface Sci. 1999, 80, 27−50). Close-ups of nucleation sites were done during the repetitive and clockwork CO2 bubble production process. Then, by using the mass transfer equations suited to the case of rising champagne bubbles, the growth rate (dR/dt) of expanding bubbles during ascent was modeled and connected with the physicochemical parameters of the liquid medium and especially with the supersaturating ratio S of the solution. This theoretical growth rate was found to be in very good accordance with our experimental results. Several bubble trains of the glass wall were “followed”, during the gas discharging process, until bubble production stops through lack of dissolved gas. Evidence for a critical rising bubble growt.
Solvent Screening for Production of Lactic Acid by Extractive Fermentation

ABSTRACT The extraction of lactic acid from aqueous solution by a number of extractants dissolved in different organic diluents was explored over a wide range of pH values. Tri-n-octylmethylammonium chloride (TOMAC or QCI), dissolved in oleyl alcohol, butyl acetate, and a mixture of hexane and oleyl alcohol, was found to be most appropriate in terms of high extraction capacity and simplicity of operation. Biocompatibility between the extraction reagents and lactic-acid-producing microbes was also examined. The results indicated that TOMAC was highly toxic, and both butyl acetate and hexane exhibited some detrimental effects. However, oleyl alcohol exhibited no toxicity and could, therefore, be considered the most suitable diluent. During extractions with TOMAC concentrations no greater than 0.1 kmol.m−3, implementation of a cleaning column filled with oleyl alcohol seemed to effectively remove trace amounts of TOMAC dissolved in the fermented broth; extractive fermentation of lactic acid was accomplished,.
Circular dichroism of the parallel β helical proteins pectate lyase C and E

The pectate lyases, PelC and PelE, have an unusual folding motif, known as a parallel β‐helix, in which the polypeptide chain is coiled into a larger helix composed of three parallel β‐sheets connected by loops having variable lengths and conformations. Since the regular secondary structure consists almost entirely of parallel β‐sheets these proteins provide a unique opportunity to study the effect of parallel β‐helical structure on circular dichroism (CD). We report here the CD spectra of PelC and PelE in the presence and absence of Ca2+, derive the parallel β‐helical components of the spectra, and compare these results with previous CD studies of parallel β‐sheet structure. The shape and intensity of the parallel β‐sheet spectrum is distinctive and may be useful in identifying other proteins that contain the parallel β‐helical folding motif. © 1995 Wiley‐Liss, Inc.
Formation of meso-structures in colloidal monolayers

The spontaneous formation of loosely bound ordered aggregates has been observed in colloidal monolayers trapped at the air/water interface. The distance between particles in these meso-structures is of the order of the particle radius, implying that the colloidal interaction potential has a minimum at such distances. This is inconsistent with accepted theory. Possible connections with recent suggestions of hitherto unexpected attractive contributions to the pairwise interaction potential for bulk colloidal systems are discussed.