Miracle-dz/UniFAR-FTUs huggingface dataset:
Determination of Henry's Law Constants for Organosilicones in Acutal and Simulated Wastewater

The organosilicone compounds hexamethyldisiloxane (HMDS) and decamethylcyclopentasiloxane (D5) are used in consumer products that are disposed of down the drain and may be released to municipal wastewater treatment facilities. In such systems, their fate is determined largely by partitioning between air and water, which is affected by components of the aqueous phase. The Henry's law constant (H) is a commonly used expression for a compound's air−water partitioning behavior. The Equilibrium Partitioning in Closed Systems (EPICS) method of determination of H (dimensionless) was used to assess the fate of HMDS and D5 in wastewater systems. Three chlorinated hydrocarbons and toluene were used to validate the method. The pure water H is measured and reported for D5 and estimated for HMDS, which proved too volatile to be accurately determined using the EPICS technique. The apparent Henry's law constants (Ha) for all compounds were measured in raw wastewater and simulated wastewater solutions of KCl, humic acid,.
Determination of Bend to Splay Elastic Constant Ratio (K 3 /K 1) of Several Nematogens and Applicability of Spherocylindrical Model

Abstract In the present work we have tried to test the theory of elastic constants of nematogens given by Priest, assuming Spherocylindrical shape of the molecules. The bend (K 3) to splay (K 1) elastic constant ratios of four closely related nematic liquid crystals, having cyclohexane carboxylate core, have been determined by us using Freedericksz transition in a magnetic field. The length and width of the molecules and the order parameters P 2 and P 4, required for the theoretical calculations, have been estimated from our earlier X-ray studies on these compounds. The experimental values of the ratio K 3 /K 1 for three of these compounds agree quite well with those calculated from the Spherocylindrical model. The fourth nematogen, for which the agreement is poor, shows anomalous temperature variation of density and hence the rigid Spherocylindrical model is not probably applicable to it. We have also measured K 3 /K 1 for n-pentyl cyanobiphenyl (5CB), and have shown that the X-ray experimental data impl.
Chemical characteristics of new nanopowder of titania doped with nitrogen atoms

Chemical characteristics of new nanopowder of titania doped with nitrogen atoms Characteristics of new nitrogen doped TiO2 prepared in an one-pot synthesis where titania (IV) complexes with ligands containing nitrogen atoms were used as a precursor are presented in this paper. The pale yellow nanopowder with crystallite size of 9 - 12 nm is obtained as a product of calcination at 310°C and repeated washing procedure. Elemental analysis shows that nitrogen (1.087 at. pct.) is present in obtained material. The morphology and microstructure of samples were examined by XRD, AFM, UV-VIS and FTIR-ATR techniques. These studies confirm that obtained powder demonstrates a significant decrease in the band gap energy value (Eg = 2.83 eV) comparing to pure TiO2 (Eg 3.22 eV). Presence of N-Ti-O bonds was confirmed via FTIR ATR. Products of the powder thermal decomposition were detected using TG-DSC technique coupled with mass spectrometry (MS). The report presents electrochemical studies which allow estimation of a flatband potential Efb on the basis of the Mott-Schottky relation.
Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water

In this paper, we present theory and implementation of the first method which combines coupled cluster and molecular mechanics (CC/MM) theory. By introducing the interactions between the solute (QM) and the solvent (MM) molecules into a coupled cluster Lagrangian, we calculate interaction and solvation energies of condensed phase molecules. Also, we derive a hierarchy in the coupling between the two subsystems and thereby study the importance of including the solvent polarization directly into the optimization conditions of the solute wave function for calculation of energies. The method is tested on the water dimer. Furthermore, calculations of the interaction and solvation energies of liquid water are presented.
A Coarse-Grained Model for Molecular Dynamics Simulations of Native Cellulose

We have constructed a coarse-grained model of crystalline cellulose to be used in molecular dynamics simulations. Using cellobiose from the recently published MARTINI coarse-grained force field for carbohydrates [Lopez, C. A. et al. J. Chem. Theory Comput. 2009, 5, 3195−3210] as a starting point, we have reparameterized the nonbonded interactions to reproduce the partitioning free energies between water and cyclohexane for a series of cellooligomers, cellobiose through cellopentaose. By extrapolating the model to longer cellooligomers, and by assigning special cellulose−cellulose nonbonded interactions, we obtain a model which gives a stable, ordered structure in water that closely resembles the crystal structure of cellulose Iβ. Furthermore, the resulting model is compatible with an existing coarse-grained force field for proteins. This is demonstrated by a simulation of the motion of the carbohydrate-binding domain of the fungal cellulase Cel7A from Trichoderma reesei on a crystalline cellulose surface.
The Synthesis of Graphene Sheets Using Sodium Dodecyl Sulfate (SDS) as a Surfactant; An Electrochemical Process

In this work a simple electrochemical approach was performed for the production of graphene sheet. SDS was used as a surfactant. Raman spectroscopy proved the existence of graphene and the quality of the product was further verified. The morphology of the graphene sheets were analyzed with scanning field emission electron microscope, indicating the crumpled nature of graphene sheets. In addition, atomic force microscopy was employed to determine the thickness of the graphene sheets which varied from monolayer graphene to the stack of a few graphene sheets. The current versus time graph indicated the possibility of achieving a higher exfoliation rate by applying higher voltages.
Modeling of Closed-Vessel Experiments and Ballistic Parameter Estimation

ABSTRACT Closed vessels have been used for the regression of lumped ballistic parameters for decades. If material and energy balances are coupled with burning rate empirical correlations, uncorrelated parameters can be adjusted, describing accurately the thermochemical behavior of the generated gases, even if the chemical composition of the propellant is unknown (aging of the propellant). This work presents a system of differential Equations integrated to produce pressure profiles within the vessel that are highly dependent on the choice of empirical parameters. Such parameters are manipulated via maximum likelihood statistical procedures, leading to the best set of parameters to describe the propellant.
An on‐line determination of chlorine dioxide using chlorophenol red by gas diffusion flow‐injection analysis

An on-line determination of chlorine dioxide (ClO2) in potable water using chlorophenol red (CPR) by gas diffusion flow-injection analysis (FIA) was investigated in the presence of various chlorinated species that can occur under normal water-treatment conditions. A gas diffusion membrane is used to separate the donor (sample) stream from the acceptor (detecting) stream (the donor stream transports the sample stream to the membrane separate device, and the acceptor stream collects all of the penetrated analytes and transports quantitatively to the detector) and makes it possible for this method to eliminate interference from metal ions, as well as other oxychlorinated compounds such as chlorite and chlorate. The system is more selective for chlorine dioxide than chlorine. The linear range of ClO2 concentration is 0–0.5 mg·mL−1 with a detection limit of 0.02 μg·mL−1 (S/N = 3) and a sampling frequency of 50 h−1. © 1999 John Wiley & Sons, Inc. Lab Robotics and Automation 11: 157–161, 1999
Radiolytic degradation of a crown ether for extractability of strontium

ABSTRACT Dicyclohexano- 18-crown-6 (DC18C6), dissolved in chloroform, 1-octanol, toluene or cyclohexane, was irradiated by 60Co γ-rays. Radiolytic destruction of DC18C6, measured by gas chromatography, decreased in the order: chloroform > cyclohexane > 1-octanol > toluene. Distribution coefficients in the solvent extraction of strontium from nitric acid solution were measured. These distribution coefficients were minimally affected by γ-irradiation in toluene solution, but decreased with the absorbed dose in chloroform solution. It was suggested that the distribution coefficient for the liquid-liquid extraction system was influenced by radiolytic products. The effect of radiolytic products on the distribution coefficients was evaluated by considering DC18C6 remaining in the organic phase after irradiation. The distribution coefficient measured for the organic phase with radiolytic products was larger than that without radiolytic products. The radiolytic products were thus shown to contribute to the increa.
One-Pot Synthesis of Dinucleoside (3′,5′)-Methylphosphonothioates and their Seleno Congeners via the Phosphonotriazolidite Approach

An efficient method for large laboratory scale synthesis of dinucleoside (3',5')-methylphosphonothioates and their methylphosphonoselenoate congeners is presented. Bis-(1,2,4-triazoloyl)methylphosphonite generated in situ from methyldichlorophosphine is used as a phosphitylating agent and the preparations are performed as one-pot-reactions without isolation of the reactive PIII intermediates.
Assembly of 2Fe-2S and 4Fe-4S Clusters in the Anaerobic Ribonucleotide Reductase from Escherichia coli

Escherichia coli contains a specific ribonucleotide reductase for deoxyribonucleotide synthesis and growth under anaerobiosis. The α2β2 enzyme contains an iron−sulfur center on its small β2 subunit that is involved in the one-electron reduction of S-adenosylmethionine and in the generation of a glycyl radical on the large α2 subunit. By a variety of spectroscopic methods (light absorption, resonance Raman, and Mossbauer spectroscopy) and metal and sulfide analysis, it is shown that the metal center is a (2Fe-2S)2+ cluster. Reduction by photoreduced deazaflavin or dithionite converts these centers mostly into (4Fe-4S) clusters, in both the (4Fe-4S)1+ and (4Fe-4S)2+ states, as is unambiguously demonstrated by Mossbauer spectroscopy at 4.2 and 77 K, in the presence of small (10 mT) or high (5.3 or 7 T) fields. The structure and the function of the iron−sulfur center of the anaerobic ribonucleotide reductase are discussed in relation with other members of a class of enzymes with similar metal centers and func.
Gas temperature and electron density profiles in an argon dc microdischarge measured by optical emission spectroscopy

Optical emisssion spectroscopy was employed to study a high pressure (100 s of Torr), slot-type (600 μm interelectrode gap), argon dc microdischarge, with added traces of nitrogen. Spatially resolved gas temperature profiles were obtained by analyzing rovibrational bands of the N2 first positive system. The gas temperature peaked near the cathode and increased with current. The contribution of Stark broadening to the hydrogen Hβ emission lineshape was used to extract the electron density. The axial distribution of electron density as well as visual observation revealed that the microdischarge positive column was highly constricted. The electron density near the sheath edge increased with both pressure and current.
FT-IR Optical Fiber Remote Detection of Aluminum Hydroxide by Evanescent Wave Absorption Spectroscopy

Remote detection of very small amounts of aluminum hydroxide has been achieved with the use of evanescent wave absorption spectroscopy. Aluminum hydroxide is a principal corrosion product of aluminum. Five absorption bands have been recorded in the spectral range from 3350 to 3650 cm−1. The recorded positions, transition strengths, and widths of the absorption bands are in qualitative agreement with reference spectral data. A four-wavenumber-resolution Michelson interferometer and decoated 200-μm-core-diameter multimode chalcogenide optical fibers were combined to make the evanescent wave absorption measurements. One-to four-meter lengths of fiber were used with 15 to 25 cm of the fibers decoated. The technique is very sensitive and can detect a very small amount of aluminum hydroxide in contact with the decoated fiber core. This study is a valuable step in the development of a technique for monitoring industrial corrosion of aluminum alloys.
Determination of Aristolochic Acids I and II in Herbal Medicines by High-performance Liquid Chromatography with Electrochemical Detection

A high-performance liquid chromatography with electrochemical detection (HPLC-ECD) system has been developed for determining aristolochic acids I and II (AA1 and AA2). HPLC using an octadecylsilica (ODS) column and a mobile phase of methanol-water-phosphoric acid (65:35:0.5, v/v/v) was conducted for the separation of the AA1 and AA2. Both of the chromatographic peak heights for AA1 and AA2 at the detection potential of −0.7V vs. Ag/AgCl were found to be linearly related to the concentrations injected, ranging from 10ngmL−1 to 50μgmL−1 (r > 0.997). The detection limits (S/N = 3) of AA1 and AA2 were 3.4 and 3.1ngmL−1, respectively. Considering the detection limits, the present method makes it possible to be a purity test of the quantity of AA1 and AA2 contained as impurities in herbal medicines. The present HPLC-ECD was applied to determine AA1 and AA2 content in Radix et Rhizoma Asari and Radix Aristolochiae Fangchi. © The Electrochemical Society of Japan, All rights reserved.
Spray processable ambipolar benzotriazole bearing electrochromic polymers with multi-colored and transmissive states

In the context of low cost flexible display device technology, requirements can be fulfilled with accessible multi-colored electrochromic polymers. Here, we report the synthesis and electrochromic properties of two spray processable, ambipolar, fluorescent and multi-color to transmissive electrochromic polymers. Polymers, PTBTPh and PTBTTh, have multi-colored oxidation states and easily accessible n-doped states, which allowed us to achieve transmissive films in a low working potential. Electrochemical and spectral results showed that both polymers are potential materials for electrochromic display devices.
N,N-DIALKYLAMINOALKYL SUBSTITUTED QUINOBENZO[1,4]THIAZINES AND DIQUINO[1,4]THIAZINES#

Abstract 12-(N,N-Dialkylaminoalkyl)quino[1,4]benzothiazines 2c-2g were obtained by alkylation of 12H-quino[1,4]benzothiazines 2a and 2b with N,N-dialkylaminoalkyl chlorides in dioxane. 14H-Diquino [1,4]thiazine 4a was unreactive in the same conditions. 14-(N,N-Dialkylaminoalkyl)diquino[1,4]thiazines 4b-4d were synthesized in the annulation of 4,4′-dichloro-3,3′-diquinolinyl sulfide 3 with alkanediamines in hot phenol.
CTACl as Catalyst for Four-Component, One-Pot Synthesis of Pyranopyrazole Derivatives in Aqueous Medium

Abstract An environmentally benign four-component reaction in aqueous medium in the presence of cetyltrimethylammonium chloride (CTACl) has been developed for the synthesis of 6-amino-3-methyl-4-aryl-/1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile. The method presented is mild, environmentally friendly, inexpensive, and functionality tolerant and gives the products in good to excellent yields. GRAPHICAL ABSTRACT
Recent Developments in the Use of Layered Double Hydroxides as Host Materials for the Storage and Triggered Release of Functional Anions

An extensive and systematic study of the intercalation of a number of commercially important anions into a range of layered double hydroxides (LDHs) has been undertaken. A pseudo-combinatorial approach was employed to determine rapidly the ideal reaction conditions for the intercalation of each guest. Over 50 LDH nanohybrids are reported, the vast majority of them having never previously been synthesized. Guest anions include key drugs, important agrochemicals, vitamins, fragrances, a dye, and a color fixant. The immense potential of LDH systems as reservoirs and to remove agrochemical pollutants from effluvium flows was demonstrated. The release of the guest anions was studied in representative conditions. Some of the thiosulfate intercalates show temperature programmable release characteristics which have not be observed previously.
Processes affecting the CO2 concentrations measured in Greenland ice

Detailed CO 2 measurements on ice cores from Greenland and Antarctica show different mean CO 2 concentrations for samples at the same gas age. The deviation between Antarctic and Greenland CO 2 records raises up to 20 ppmv during the last millennium. Based on the present knowledge of the global carbon cycle we can exclude such a high mean interhemispheric difference of the CO 2 concentration between high northern and southern latitudes. Diffusive mixing of the air in the firn smoothes out short term variations of the atmospheric CO 2 Concentration. Nevertheless, we observe short term CO 2 variations in Greenland ice in the range of 10–20 ppmv, which cannot represent atmospheric CO 2 variations. Due to the low temperature at Summit, meltlayers can be excluded for most of the ice and they cannot account for the frequent anomalous short term CO 2 variations and the elevated mean CO 2 concentration in the Greenland ice. In this work we give some clues, that in situ production of CO 2 in Greenland ice could build up excess CO 2 after pore close of. Possible chemical reactions are the oxidation of organic carbon and the reaction between acidity and carbonate. We conclude that the carbonate-acidity reaction is the most probable process to explain the excess CO 2 in the bubbles. The reaction could take place in very small liquid-like veins in cold ice, where the mobility of impurities is higher than in the ice lattice. At present, there exists no technique to measure the carbonate concentration in the ice directly. However, a comparison of CO 2 analyses performed with a dry- and a wet-extraction technique allows to estimate the carbonate content of the ice. This estimate indicates a carbonate concentration in Greenland ice of about 0.4 ± 0.2 µ mol/l and a much lower concentration in Antarctic ice. DOI: 10.1034/j.1600-0889.47. issue4.6. x
The bi-polar resource-allocation problem under uncertainty and conflict: A general methodology for the public decision-maker

This paper presents a general methodology for bi-polar allocation of a scarce resource under uncertainty and conflict. Conflict is represented by competing objectives, while uncertainty accrues due to imprecision in the estimation and prediction of resource-allocation consequences, to disagreement among experts about those consequences, and to unpredictable future environments of the system. The method uses cognitive maps to examine the sources of expert disagreement, scenarios to represent key uncertainties about future management contexts, criterion hierarchies to represent the various dimensions of the decision, multiattribute value functions to measure the effects of different allocations on those dimensions under different scenarios and viewpoints, and multigoal programming to design compromise allocations. The method allows one to vary the degree of aggregation and commensuration and to employ alternative preference structures, thus reflecting different degrees of commensuration of and trade-offs (compensation) across objectives. These options enable decision-makers to use a model that accords well with their views of the most appropriate social choice logic for the situation at hand. We illustrate the methodology with an application to the controversy over the reallocation of Waiahole Ditch water on Oahu, Hawaii, and conclude by highlighting the innovations of this methodology and relating it to broader issues of social choice.
The possibilities of particle analysis demonstrated by the measurement of the colloidal stability of filtered beer.

Long-term stability is one of the most important quality criteria of beer. Three groups of measuring methods are available for its determination: real time tests, predictive tests and indicative tests. One of the most common methods is the predictive forcing test, which is a time-consuming method for accelerating beer ageing, e.g., at 0°C and 60°C. Two ways exist to perform this test: (1) follow-up of haze development and determination of the lag phase or (2) the measurement of haze values after several days. The first option was evaluated by performing a long-term Forcing test over a period of 4 months by analyzing a bottom-fermented beer. It was shown that the haze curve followed a typical course with a lag phase, an increase phase and a stationary phase. Significant differences between the measurement after the cooling and the warm period were shown. In search of quicker methods and more accurate predictive indicators, the charge titration method was developed as an alternative to determine the particle charge of filtered beers, whereupon the relationship was elucidated between the increase in hazing and decrease of potential along with the advanced aging of beer. The results showed that with increased particle size due to agglomeration, the total charge decreased. In this array of trials, two differently stabilized beers were examined. Although both beers showed different haze values in the beginning (0.32 EBC and 1.30 EBC), the less stabilized beer had only 10 warm days and in contrast the beer with the good stabilization had over 20 warm days. With the help of the total charge, predictions were possible regarding the long-term stability of the beer.
Functional Study of Plant SABATH Methyltransferases in the Biosynthesis of Methyl Cinnamate, Juvenile Hormone III and Methyl Gibberellins

Methyl (E)-cinnamate is a specialized metabolite that occurs in a variety of land plants. In flowering plants, it is synthesized by cinnamic acid methyltransferase (CAMT) that belongs to the SABATH family. While rarely reported in bryophytes, methyl (E)-cinnamate is produced by some liverworts of the Conocephalum conicum complex, including C. salebrosum, which produces methyl (E)-cinnamate as the dominant compound. To characterize methyl (E)-cinnamate biosynthesis in C. salebrosum, six full-length SABATH genes, which were designated CsSABATH1-6, were cloned. These six genes showed different levels of expression in the thallus of C. salebrosum. Next, CsSABATH1-6 were expressed in Escherichia coli to produce recombinant proteins, which were tested for methyltransferase activity with cinnamic acid and a few related compounds as substrates. Among the six SABATH proteins, CsSABATH6 exhibited the highest level of activity with cinnamic acid. It was renamed CsCAMT. The apparent Km value of CsCAMT using cinnamic acid as substrate was determined to be 50.5 μM. In contrast, CsSABATH4 was demonstrated to function as salicylic acid methyltransferase and was renamed CsSAMT. Interestingly, the CsCAMT gene from a sabinene-dominant chemotype of C. salebrosum is identical to that of the methyl (E)cinnamate-dominant chemotype. Structure models for CsCAMT, CsSAMT and one flowering