Miracle-dz/UniFAR-FTUs huggingface dataset:
Re-investigation of the spin crossover phenomenon in the ferrous complex [Fe(HB(pz)3)2]

The temperature dependence of the magnetic susceptibility, optical reflectivity and electrical conductivity of [Fe(HB(pz)3)2] (pz = pyrazolyl) revealed irreversible changes in the material during the low-spin to high-spin transition when the “as-prepared” sample was heated above ∼400 K for the first time. During this first heating sequence, the initially fine powder sample became coarse, and its crystal structure changed from tetragonal to monoclinic. Single-crystals of the monoclinic form suitable for X-ray analysis could be isolated after the first thermal cycle, and their structure was resolved in the P21/n (Z = 4) space group. Successive cooling and heating cycles did not lead to further modification of the crystal structure, and the temperature dependence of the physical properties remained invariable. Remarkably, the electrical conductivity of the sample measured at 293 K dropped from 6.1 × 10−8 to 2.1 × 10−11 S m−1 following the first thermal cycle—suggesting possible applications of this material in read-only memory devices (ROM).
Temperature dependence of the lattice constants and the structure of Mn11Ge8 at 295 and 116 K

A 295 K, cristallisation dans Pnam avec a=13,214, b=15,880 et c=5,0905 A, Z=4; affinement jusqu'a R=0,0326. La structure a ete affinee egalement a 116 K. La variation en fonction de la temperature des parametres cristallins montre l'apparition d'une discontinuite a 160 K, temperature de la transition magnetique etat ferromagnetique faible→etat antiferromagnetique. Bien que la symetrie cristalline ne change pas, les parametres de position au-dessus et en dessous de 160 K montrent des modifications non uniformes des distances interatomiques. Les densites de deformation le long de la liaison Mn−Mn varient considerablement de 295 a 116 K
Evaluation of Docking Accuracy and Investigations of Roles of Parameters and Each Term in Scoring Functions for Protein-Ligand Docking Using ArgusLab Software

We evaluated the docking accuracy of ArgusLab, which is a freely available software program for computational docking, using experimentally determined protein-ligand complex structures. Investigations of the roles of parameters used for docking calculations in ArgusLab were carried out in addition to evaluation of the software. The results indicate that one docking engine of ArgusLab, GADock, is superior in terms of accuracy, and that another docking engine, ArgusDock, is advantageous in terms of the computational time it provides. In a pose construction step, larger population sizes generated more accurate poses using GADock. The docking poses constructed by GADock were easier to evaluate than those of ArgusDock in the pose-selection step. Reliable docking calculations are expected to be carried out with ArgusLab using results of this study.
On the Meyer–Botschwina–Burton potential energy surface for H3+

The 87GTO/corrected H3+ potential energy surface of Meyer, Botschwina, and Burton [J. Chem. Phys. 84, 891 (1986)] has been widely used for studies of the H3+ system. It transpires that two slightly different implementations of this surface are in common use. This observation accounts for a number of small discrepancies noted in studies of the higher vibrational states of the ion.
NIST F1 and F2

Abstract : The National Institute of Standards and Technology operates a cesium fountain primary frequency standard, NIST-F1, which has been contributing to International Atomic Time (TAI) since 1999. During the intervening 11 years, we have improved NIST-F1 so that the uncertainty is currently delta integral/integral(sub 0) approximately 3x10(exp -16), dominated by uncertainty in the blackbody-radiation-induced frequency shift. In order to circumvent the uncertainty associated with the blackbody shift, we have built a new fountain, NIST-F2, in which the microwave interrogation region is cryogenic (80 K), reducing the blackbody shift to negligible levels. We briefly describe here the series of improvements to NIST-F1 that have allowed its uncertainty to reach the low 10-16 level and present early results from NIST-F2.
Trace metal interactions with microbial biofilms in natural and engineered systems

Trace metal adsorption and desorption are important processes in natural aquatic systems and in designed treatment systems. Adsorption of metals onto particulate matter and humic substances has been documented in fresh water and marine systems. Although biofilms coating surfaces are well documented, the chemical mechanisms concerning metal removal have not been investigated thoroughly. Biofilms consist predominantly of bacterial cells enmeshed in a network of negatively charged extracellular polymers. The biofilms are assumed to contain ferromanganese deposits which can play an important role in trace metal absorption. Microorganisms have developed resistance to metal toxicity, especially since the Industrial Revolution. Detoxification mechanisms include biomethylation, biosynthesis of intracellular traps, cellular efflux, synthesis of chelating agents, and surface precipitation. Mathematical models have been developed to describe various aspects of trace metal interaction with surfaces: (1) cellular growth, attachment, and polymer production; (2) metal binding to inorganic surfaces; (3) metal binding to cellular surfaces; and (4) biofilm model integrated with a metal-binding model.
Bifunctional TiO2 Catalysts for Efficient Cr(VI) Photoreduction Under Solar Light Irradiation Without Addition of Acids

Bifunctional TiO2 photocatalysts co-doped with nitrogen and sulfur were prepared by the controlled thermal decomposition of ammonium titanyl sulfate precursor. They have both photocatalytic activity and Bronsted acidity, and thus are active in the photoreduction of Cr(VI) under solar light irradiation without the addition of acids. The activity is superior to that of Degussa P25 in the acidified suspension at the same pH adjusted by H2SO4.
Evaluation of stacking faults and associated partial dislocations in AlSb/GaAs (001) interface by aberration-corrected high-resolution transmission electron microscopy

The stacking faults (SFs) in an AlSb/GaAs (001) interface were investigated using a 300 kV spherical aberration-corrected high-resolution transmission electron microscope (HRTEM). The structure and strain distribution of the single and intersecting (V-shaped) SFs associated with partial dislocations (PDs) were characterized by the [110] HRTEM images and geometric phase analysis, respectively. In the biaxial strain maps exx and eyy, a SF can be divided into several sections under different strain states (positive or negative strain values). Furthermore, the strain state for the same section of a SF is in contrast to each other in exx and eyy strain maps. The modification in the strain states was attributed to the variation in the local atomic displacements for the SF in the AlSb film on the GaAs substrate recorded in the lattice image. Finally, the single SF was found to be bounded by two 30° PDs. A pair of 30° PDs near the heteroepitaxial interface reacted to form a Lomer-Cottrell sessile dislocation loca.
Polyaniline Nanotubes Prepared Using Fiber Mats Membrane as the Template and their Gas-response Behavior

A route for producing polyaniline nanotubes using the inner eggshell membrane as a template is demonstrated. Because the template substitutes the inner eggshell membrane with the outer eggshell membrane in the same reaction process, the resulting morphology of polyaniline correspondingly changes. A series of experimental results indicate that the pore size of the template plays a key role in the formation of the polyaniline nanotubes. By imaging the template before, during, and after the polymerization, a possible formation condition and process of polyaniline nanotubes is proposed. Meanwhile, fiber mats imitating an eggshell membrane—electrospun poly(vinyl alcohol) (PVA) fiber mats—are successfully used as a template for synthesizing polyaniline nanotubes in the same polymerization process. Using the PVA fiber mats as the template for different pore size and using an electrospinning method for different hours, respectively, the resulting morphology of the polyaniline correspondingly changes. When the por.
Grazing incidence diffraction of cadmium arachidate multilayers at the solid-liquid interface

Abstract Using complementary X-ray reflectivity (XR) and grazing incidence X-ray diffraction (GIXD), we report structural studies of supported thin-organic layers in contact with water and air. Using a monochromatic synchrotron beam to penetrate 10 mm of liquid, we have characterized buried films composed of 12.5 repeating bilayers of arachidic acid (C20H40O2) complexed with cadmium ions (cadmium arachidate, CdAr2). We found that the layered structure of the CdAr2 multilayers do not exhibit rearrangement after exposure to water with negligible water penetration into the inner layers when compared to their dry state. These findings are consistent with the formation of extremely robust CdAr2 multilayers that can withstand multiple rinses in strong organic solvents, acid, and mechanical wear. The second goal was to demonstrate the feasibility of similar experiments to study much thinner single bilayer bio-membranes. These studies are the first successful GIXD experiments of ultra thin-organic film composed of a few layers at the solid-liquid interface.
Root responses of sterile-grown onion plants to iron deficiency

Abstract Onion (Allium sativum) plants grown without iron (Fe) in sterile nutrient solutions readily developed chlorosis symptoms. Iron deficiency in the sterile‐grown plants stimulated the rates of root extracellular reduction of Fe3+, copper (Cu2+), manganese (Mn4+), and other artificial electron acceptors. While rapid reduction occurred with the synthetic chelate Fe3+HEDTA, no short‐term reduction occurred with the fungal siderophore Fe3+ferrioxamine B (FeFOB). In addition to the increased rate of extracellular electron transfer at the root surfaces, the Fe‐deficient plants showed greater rates of Fe uptake and translocation than the onion plants grown with Fe. The rates of uptake and translocation of Fe were sharply higher for the Fe‐deficient plants supplied with FeHEDTA than for similar plants supplied with FeFOB. Inhibition by BPDS of the Fe uptake by the Fe‐deficient onion plants further supported the importance of Fe3+ chelate reduction for the uptake of Fe into the roots. Rates of Fe uptake and .
Synthesis of ZnO Complex Structures at Different Molar Ratio of Zn (NO3)2 and KOH by Precipitation Method

ZnO as a semiconductor with wide direct band gap (3.37 eV) and high exciton binding energy of 60 meV. It has attracted in several applications such as solar cells, field emission, sensor, etc. In this study, different ZnO complex structures were prepared by precipitation method at different molar ratio. Zinc nitrate as zinc source, potassium hydroxide as precipitating agent and sodium dodecly sulphate as surfactant were used to synthesis the ZnO. The effect of different molar ratio on the morphology and size of final product have been investigated. The final products were characterized by X-ray diffraction (XRD) with Cu Kα radiation, field emission scanning electron microscopy (FESEM) with an attached energy dispersive x-ray spectroscopy (EDS) and photoluminescence spectrofluorophotometer (PL). From XRD patterns, all synthesized ZnO shows good crystallinity. Different morphologies of synthesized ZnO were obtained from FESEM including flower composed flakes, flower composed radial rods and single straight rods while the EDS result demonstrates elements Zn and O obtained in the product. A very strong UV emission at ~390 nm observed in PL spectra indicated that the ZnO are of high crystal quality.
Decolorization of Pulp-Paper Mill Effluents by White-Rot Fungi

ABSTRACT: Phenolic effluents are waste products of pulp and paper, coal conversion, dying, textile, and olive oil industries. Such effluents impose coloration and toxicity problems in the receiving waters, causing serious environmental hazards. The pulp and paper mill effluent is highly colored, imparting black/brown color to the water body. The color is mainly due to lignin and its derivatives released during various stages in the paper-making process. The complex nature of such lignin compounds and their phenolic nature make them extremely resistant to microbial degradation. Conventional treatment methods such as aerated lagoons and activated sludge process are ineffective in removing color. However, physical and chemical treatment methods, including ultrafiltration, ion-exchange, and lime precipitation, are expensive and less efficient. Therefore, alternate low-cost biotreatment processes are now being considered, most of which are based on lignin-degrading fungi. Depending on the treatment process, th.
Methane emissions from five paddy fields with different amounts of rice straw application in central Hokkaido, Japan

Abstract Rice paddy fields are a major source of methane (CH4) emissions, a potent greenhouse gas. We assessed CH4 emissions from five existing paddy fields farmed in a snowy temperate region in central Hokkaido, Japan. All fields had continuous flooding and a paddy–fallow–paddy (rice) crop rotation system, but with different amounts of rice straw application. The rice straw application rate in the fields ranged from 0 to 219 g dry matter m−2. CH4 emission increased with increasing amounts of rice straw. A peak in CH4 emission at the end of the reproductive stage was observed in all fields receiving rice straw. When continuous flooding was interrupted by drainage for harvesting, emissions from all fields also dropped quickly. Total CH4 emissions ranged from 4.04 to 40.8 g CH4-C m−2 per growing season. We found that CH4 emissions (g CH4-C m−2 per g dry matter) as per unit (dry matter) of rice straw applied in this study were significantly (P < 0.05) higher than those of calculated reported values, presumably because of the retardation of straw decomposition rates during the winter fallow. There was a significant correlation between rice straw carbon application (SCA) rate and total CH4 emission in continuously flooded fields (CH4 emission [g C m−2 per growing period] = 0.486 × SCA [g C m−2] − 1.644, r 2 = 0.884, P < 0.05), and emissions were 2–10-fold greater than from fields with no rice straw. The results indicate that the presence of rice straw has a significant influence on CH4 emissions from paddy fields.
Assessment of hemoglobin dynamics in traumatic bruises using temperature depth profiling

Perceived color of traumatic bruise depends strongly on depth of the spilled blood, natural skin tone, ambient light conditions, etc., which prevents an accurate and reliable determination of the time of the injury. Pulsed photothermal radiometry (PPTR) allows noninvasive determination of the laser-induced temperature depth profile in human skin. We have applied this technique to characterize dynamics of extravasated hemoglobin in the bruise. Next, we use simple model of mass diffusion and biochemical transformation kinetics to simulate bruise dynamics. By applying Monte Carlo simulation of laser energy deposition, comparison with measured temperature profiles is possible. However, parameters of the model were previously not determined directly. Instead, biologically plausible values were assumed. We show how temperature depth profiling enables accurate monitoring of hemoglobin diffusion and degradation. Parameters of the model, hemoglobin mass diffusivity, hemoglobin degradation time, and skin geometry, can be estimated rather accurately. Derivation of bruise evolution parameters will be a valuable addition to existing bruise age determination techniques.
HOW LIQUIDS SPREAD ON SOLIDS

A theory of the wetting of solids by liquids is put forward. The theory accounts for capillary pressure gradient, gravitational potential gradient, surface tension gradient, disjoining pressure gradient driving forces of flow in thick thin-films and of surface diffusion in thin thin-films. Disjoining pressure stems from the way intermolecular forces aggregate in submicroscopically thin films. For thick thin-films of slowly varying thickness the lubrication approximation to velocity distributions is appropriate. With this approximation the spontaneous, unsteady, two-dimensional spreading of liquid is shown to be governed by a nonlinear convective-diffusion equation for the evolution of the film thickness profile. The predictions of the theory agree with Marmur and Lelah's (1980, 1981) observations of water drops spreading on glass and with Bascom, Cottington and Singleterry's (1964) and Ludviksson and Lightfoot's (1971) observations of oils spreading on high energy surfaces. The theory is used to analyze D.
Fiber optic biosensor using aptamer as receptors

Reagentless biosensor that can directly transducer molecular recognition to optical signal should potentiate the development of sensor array fora wide variety of analytes. Nucleic acid aptamer can bind ligand tightly and specifically with conformational change of aptamer, and can be used as a receptor in biosensor. We have therefore developed a fiber-optic biosensor by aptamer connected with molecular beacon. Molecular beacons consist of an oligonucleotide sequence containing complementary sequence sections at either end. These two sequence containing segments base pair with each other to form a hairpin shaped loop structure, the fluorophore and quencher were attached at 5 foot- and 3 foot-end of molecular beacon respectively. When thrombin binding to the stem-loop of molecular beacon aptamer, the pseudoknot structure was interrupted, resulting a release of fluorescence from quenching and a increase in fluorescence emission. This novel biosensor system in this project has a large potential and is specific and sensitivity. A similar strategy could be used to study other analytes such as protein and small molecules.
Conformational dependence of the penultimate unit effect in free-radical copolymerization

The reaction barriers for the addition of various gamma-substituted propyl radicals to alkenes were obtained via ab initio molecular orbital calculations. The reactions studied were the additions of 3X-propyl (X = H, F) to CH2CHF, 3X-propyl (X = H, CN) to CH2CHCN, and 3X-propyl (X = H, CN) to CH2CHNH2. The results indicate that the gamma substituent effect (i.e., penultimate unit effect) on the reaction barrier is strongly dependent on the conformations of the reacting radical and transition structure. The implications of these results for the penultimate unit effect in free-radical copolymerization are discussed.
Screening of different hydrocolloids for improving the quality of fried papad

Papads prepared from cereals, legumes and combinations thereof are India's contribution to the international menu. They are specially relished as snacks in fried form. In the present study hydrocolloids amounting to 0.25-1.00% of fried papads prepared from black gram were investigated. The hydrocolloids chosen were guar gum, carrageenan, carboxymethyl cellulose, hydroxypropylmethyl cellulose, gum tragacanth, gum karaya, gum ghatti and gum arabic. It was observed that carboxymethyl cellulose was the most effective in increasing the diametrical expansion of the papads at a concentration of 1.00%, while gum arabic at 1.00% caused a maximum reduction in oil content (26.19% as compared to control). Gum tragacanth at 0.5% gave the best texture, measured as crispness using Steven's LFRA texturimeter. Les pappadums sont des galettes indiennes croustillantes a base de cereales et/ou de legumineuses consommees en aperitif ou en accompagnement d'un repas. L'ajout d'hydrocolloides ayant une concentration comprise entre 0,25 et 1% est etudie sur des pappadums frits a base de lentille noire. La gomme arabique a 1% conduit a une diminution maximale de la teneur en graisses des pappadums tandis que la gomme karaya et la carboxymethyl cellulose a 1% produisent des pappadums de diametre maximal. Les hydrocolloides incorpores n'alterent pas la qualite gustative des pappadums.
Determining the role of hydration forces in protein folding

One of the primary issues in protein folding is determining what forces drive folding and eventually stabilize the native state. A delicate balance exists between electrostatic forces such as hydrogen bonding and salt bridges, and the hydrophobic effect, which are present for both intramolecular protein interactions and intermolecular contributions with the surrounding aqueous environment. This article describes a combined experimental, theoretical, and computational effort to show how the complexity of aqueous hydration can influence the structure, folding and aggregation, and stability of model protein systems. The unification of the theoretical and experimental work is the development or discovery of effective amino acid interactions that implicitly include the effects of aqueous solvent. The authors show that consideration of the full range of complexity of aqueous hydration forces such as many-body effects, long-ranged character of aqueous solvation, and the assumptions made about the degree of protein hydrophobicity can directly impact the observed structure, folding, and stability of model protein systems.
Crystal Morphology and Phase Identifications in Poly(aryl ether ketone)s and Their Copolymers. 1. Polymorphism in PEKK

Poly(ether ketone ketone) (PEKK) with all-para linkages in phenylene groups is one member of the poly(aryl ether ketone) family. This polymer has been reported to exhibit two polymorphisms (forms I and II) bred on WAXD experiments. The form I crystal structure has been determined to have two-chain orthorhombic packing with a= 0.161 nm, b= 0.606, and c= 1.008 nm. For form II, however, two different structures have been proposed: both are orthorhombic, but with different size and symmetry. 1,2 Through our morphological observations, two different crystal forms have been isolated
Nitrogen removal from returned liquors

During recent years it has become clear that, particularly to protect the quality of sea waters, nitrogen and phosphorus discharges have to be substantially reduced. Nitrogen reduction can take place by conventional biological treatment. However, the problem can be partly, or perhaps completely, resolved by treating the returned liquors resulting from sludge dewatering. These normally create a substantial load on sewagetreatment works; in fact the nitrogen in the returned liquors can contribute 15–25% of the total nitrogen load entering the works. It therefore seems appropriate, particularly with a view to future nitrogenreduction requirements, to treat the returned liquors before they are returned to the works’inlet. Since 1987, Watergroup has been working on these problems, and the company now has full-scale plants at Frederikshavn, Denmark (population equivalent 130 000) and Eslov, Sweden (population equivalent 250 000). Normally this treatment can be carried out at a considerably lower cost, per kg nitrogen removed, than when applying traditional methods. An additional advantage is that the method makes it possible to reuse the nitrogen content of the returned liquor, e.g. in the form of ammonium sulphate which is an excellent fertilizer.
Optical endpoint detection for plasma reduction of graphene oxide

The plasma reduction process for the production of reduced graphene oxide (rGO) requires precise process control in order to avoid the degradation of electrical characteristics. We report that the reduction status of the graphene oxides could be determined by monitoring the optical emission intensity at 844.6 nm. Properties of the rGO samples processed with various plasma exposure times were characterized by X-ray photoelectron spectroscopy, Raman spectroscopy, atomic force microscopy, and 4-point probe measurements. Optimum electrical performance and surface morphology were obtained from the sample for which the reduction process was stopped when the emission intensity at 844.6 nm began to decrease.