Miracle-dz/UniFAR-FTUs huggingface dataset:
Computing thermodynamic and transport properties of room temperature ionic liquids and molten salts from atomistic simulations

by Saivenkataraman Jayaraman Ionic liquids and molten salts are being considered for many novel applications including for use as heat transfer fluids in thermal energy generation cycles. Thermodynamic and transport properties like melting points, heat capacities, viscosities and thermal conductvities were computed for some ionic liquids and molten salts. Melting points were computed using a novel thermodynamic integrationbased procedure. Apart from computing melting points, relative thermodynamic stabilities of crystal polymorphs can be obtained using this method. The melting point and the relative stabilities of two polymorphs of the ionic liquid 1-n-butyl3-methylimidazolium chloride were computed and were found to be comparable to experimental data. Melting points were computed for lithium, sodium and potassium nitrate salts, which are being considered as candidates for heat transfer media in solar thermal applications. Viscosities, thermal conductivities and heat capacities were also computed for these salts. The numbers were comparable to experimental data. The difference between the experimentally determined properties, and the values obtained from simulations can be attributed to the parameterization of the Saivenkataraman Jayaraman force field model used for these salts. In addition to pure component properties, transport properties such as self-diffusivities, viscosities and thermal conductivities were computed for ionic liquid and alkali nitrate salt mixtures. Various mixing rules were fit to these properties. The results of these studies suggest that accurate melting points are a sensitive test of force field accuracy. Also, powerful molecular simulation methods are capable of computing properties useful in the design of fluids targeting a particular application. In addition, the thermodynamic integration-based procedure is modified to compute solid phase free energies which is used to calculate solubilities of solids in liquids. Enthalpies of vaporization of ionic liquids were also computed and this data will be used to verify vaporization enthalpies measured experimentally. To my Parents, who were not afraid to let go and let me explore and experience!
Molecular Structure Analyses of Asymmetric Hydrocarbon Liquid Compounds in the Gas Phase Using Chirped-pulse Fourier Transform Microwave Spectroscopy: Acyl Chlorides and Perfluorinated Acyl Chlorides

Examinations of the effects of (a.) alkyl carbon chain length and (b.) perfluorination of acyl chlorides; propionyl chloride, butyryl chloride, valeroyl chloride, and perfluorinated acyl chlorides; perfluoropropionyl chloride and perfluorobutyryl chloride, are reported and compared using CP-FTMW spectroscopy. All of these molecules are already published in various journals except for valeroyl chloride. The chapters are organized by molecule alkyl chain length and include some background theory. Conformational stability, internal rotation, helicity, and ionic character of the C-Cl bond via the nuclear electric quadrupole coupling constant (χzz) are analyzed. Results show syn, syn-anti/syn-gauche, and syn-anti-anti/syn-gauche-anti stable conformations. Internal rotation was only seen in propionyl chloride. Helicity was not observed. (χzz) was observed to be inert to alkyl chain length, ~ 60 MHz and ~ 65 MHz for the nonfluorinated and fluorinated acyl chlorides. Partial fluorination and varying functional groups are recommended.
PHARMACOKINETICS, BIOAVAILABILITY, AND METABOLISM OF 2,3,5,4′-TETRAHYDROXYSTILBENE-2-O-β-D-GLUCOSIDE IN RATS BY ULTRA-PERFORMANCE LIQUID CHROMATOGRAPHY–QUADRUPOLE TIME-OF-FLIGHT MASS SPECTROMETRY AND HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY-ULTRAVIOLET DETECTION

2,3,5,4′-tetrahydroxystilbene-2-O-β-D-glucoside (THSG), a natural product purified from the Chinese medical herb Polygoni multiflori Radix, has been demonstrated to possess many pharmacological activities, including antioxidant, anti-inflammatory, hepatoprotective, and antitumor properties. Ultra-performance liquid chromatography–time-of-flight mass spectrometry (UPLC-Q-TOF/MS) and high-performance liquid chromatography-ultraviolet detection (HPLC-UV) methods were developed for the pharmacokinetics, bioavailability, absorption, and metabolism studies of THSG in rats following a single intravenous or oral administration. The metabolites (M1 and M2) were identified in plasma by UPLC-Q-TOF/MS. The concentrations of the THSG in rat plasma, and bile, urine, or feces samples were determined by HPLC-UV. The results show THSG was rapidly absorbed within 30 min in plasma. Absolute bioavailability of THSG was 40%. Total recovery of unchanged THSG within 24 hr were low (0.041% in bile, 0.06% in feces), whereas the amount of unchanged THSG excreted in the urine within 24 hr was lower than LLOQ.
EVALUATION OF YIELD AND QUALITY ASPECTS OF INDIAN MUSTARD (BRASSICA JUNCEA L. CZERNJ & COSSON) UNDER INTEGRATED NUTRIENT MANAGEMENT

Field experiment was carried out during rabi seasons of 2001-02 and 2002-03 to evaluate the response of Indian mustard cv. RH-30 to farmyard manure (2.5 and 5 t/ha), inorganic N (0,40,80 kg/ha) in combination biofertilizers (Azotobactor chroococcum and Azospirillum). Branches, siliquae/plant, seeds/ siliquae, 1000-seed weight seed oil content and oil yield of Indian mustard and yield of seed and stover. Increased significantly with the application of farmyard manures (5 t/ha + Azotobactor chroococcum + Azospirillum) over the control. Application of N showed liner increase of the characters up to 80 kg/ha.
Investigation of the distribution of organochlorine and polycyclic aromatic hydrocarbon compounds in the Lower Columbia River using semipermeable-membrane devices

The authors used semipermeable membrane devices (SPMDs) to sample water, and achieved sub-parts-per-quintillion detection limits. They deployed SPMDs during 1997 low-flow conditions and 1998 high-flow conditions at nine main-stem sites and seven tributary sites, spanning approximately 700 miles of the Columbia River. They also collected streambed sediment from three sites. SPMD extracts and sediments were analyzed for polychlorinated dibenzo-p-dioxins, polychlorinated dibenzo-furans, polychlorinated biphenyls, organochlorine pesticides and related transformation products, and polycyclic aromatic hydrocarbons.
Eco-friendly superabsorbent composite based on sodium alginate and organo-loess with high swelling properties

A novel superabsorbent composite with high swelling properties was synthesized by the grafted co-polymerization of partially neutralized acrylic acid (AA) onto a sodium alginate (NaAlg) backbone in the presence of organo-loess. The FTIR spectra, XRD patterns and SEM micrographs prove that the AA monomers were grafted onto the NaAlg backbone, and the organo-loess dispersed into the polymer matrix that improved the porous structure, which was verified by element mapping. TGA and DSC results indicate that the incorporation of loess enhances the thermal stability of the superabsorbent. Swelling results confirm that proper amount of organo-loess in the superabsorbent can enhance the swelling capability and salt-resistant performance. The maximum equilibrium water absorbency of the superabsorbent composite incorporated with 10 wt% organo-loess in distilled water and 0.9 wt% NaCl aqueous solution were 656 g g−1 and 69 g g−1, respectively. Furthermore, the superabsorbent composite exhibited good buffer ability to external pH in the range from 4 to 10 and water retention ability. According to the performance of the eco-friendly superabsorbent composite, it can be used as a promising candidate for applications in various fields.
Through-Plane Permeability for Untreated and PTFE-Treated Gas Diffusion Layers in Proton Exchange Membrane Fuel Cells

The through-plane permeability has been experimentally measured for untreated and polytetrafluoroethylene-treated (PTFE-treated) gas diffusion layers (GDLs), as used in proton exchange membrane fuel cells. Contrary to what the literature has previously shown, the results suggest that there exists an optimum value for the wet-proofing agent, PTFE, at which the though-plane permeability of the GDL is a maximum. The analysis that is undertaken to investigate the effect of the air compressibility shows that there is an underestimation in the through-plane permeability of the tested GDLs by of the order of 9% if the density of the air is assumed to be constant. Also, a nondimensionalisation analysis shows that ignoring the non-Darcy effects at the maximum reported flow rates result in negligible errors for the untreated and treated GDLs.
Uso de conectores y vocabulario espontaneo en la argumentación escrita: aportes a la alfabetización científica

This research assumes written argumentation as a cognitive-linguistic ability that promotes scientific literacy. The proper use of connectors and scientific data is essential for written communication in science education. This exploration concerns about the spontaneous use (without instructional intervention) of connectors and vocabulary of four students (9 to 16 years old) when they write a short story including science. The results indicate that in all four cases, students lack a varied use of words to connect ideas, which affects the writing comprehension. In addition, all four cases spontaneously use scientific terms to make a writing task. Nonetheless, a limited use of scientific data was identified. Finally, results confirm the necessity of more research in order to determine how to use spontaneous connectors and vocabulary to enrich students’ scientific literacy through written argumentation.
FTIR Study of Low-Temperature CO Adsorption on Pure and Ammonia-Precovered TiO2 (Anatase)

Low-temperature CO adsorption on TiO2 (anatase) has been investigated by FTIR spectroscopy on (i) a pure sample, (ii) a sample on which the sites for CO adsorption at room temperature are blocked by ammonia, and (iii) anatase whose surface is covered by ammonia. Adsorption of small amounts of CO at 100 K on anatase leads to the appearance of two bands at 2210 and 2192 cm-1 due to CO adsorbed on two kinds (α and β‘, respectively) of Ti4+ sites (the same species are also observed when adsorbing CO at room temperature). The increase of the introduced CO amount involves sites (β‘‘-sites) that are inert at room temperature. The CO molecules adsorbed on β‘‘-sites interact with CO molecules preadsorbed on β‘ sites, as a result of which the two adsorption forms produce a common absorption band whose maximum is shifted to 2179 cm-1 at higher coverage. With increasing amount of adsorbed CO, one more kind (γ) of Ti4+ site with very weak acidity is detected, the corresponding absorption band being at 2165 cm-1. Under.
Quality changes in frozen and thawed, cooked puréed vegetables containing hydrocolloids, gums and dairy powders

Summary Freezing and thawing have been shown to adversely affect the centrifugal drip loss and maximum resistance to penetration of cooked, pureed vegetables (potatoes, carrots and turnips). Amelioration of these effects has been investigated through the addition of cryoprotectants (xanthan gum, guar gum, pectin, carrageenan, sodium caseinate, whey protein concentrate). The effect of each cryoprotectant varied with vegetable type. In general, gums (xanthan and guar) proved most effective in reducing drip losses although carrageenan and pectin exhibited some ability in this regard. Dairy powders produced no effect on drip loss but did alter maximum resistance values after thawing. Depending on the vegetable, quality maintenance or improvement after thawing may be achieved through selection of an appropriate cryoprotectant.
Two-Phase Flow Boiling Heat Transfer for Evaporative Refrigerants in Various Circular Minichannels

Global awareness of climate change has been raised in recent decades; many countries proposed to reduce carbon emissions and to control refrigerants based on the Montreal protocol. The ozone layer has become a concern for many researchers, focusing on reducing depletion. Refrigerant has been used for a long time and is still used as the principle material in refrigeration systems. The demand for new methods of refrigeration and air conditioning has promoted more effective and efficient refrigeration systems. Small refrigeration systems might be one of the solutions to reduce depletion of ozone layer indirectly. Several studies and experimental results have been issued that discussed flow patterns in horizontal tubes, two-phase flow boiling heat transfer and pressure drop using refrigerant as the observed fluid. Two-phase flow boiling heat transfer pressure drop of refrigerants in minichannels has been researched for several decades. Only a few studies in the literature report on the two-phase flow heat transfer and pressure drop of refrigerants in minichannels. Compared with pure refrigerants in conventional channels, the flow boiling of refrigerants in minichannels has discrete characteristics due to the physical and chemical properties of the refrigerants and the dimensions of the minichannels. The greatest advantages of the minichannels are their high heat transfer coefficients, significant decreases in the size of compact heat exchangers, and lower required fluid mass. A higher heat transfer in minichannels is due to large ratios of heat transfer surface to fluid flow volume and its properties. The decreasing size also allows heat exchangers to achieve significant weight reductions, lower fluid inventories, low capital and installation costs, and energy savings. Despite those advantages, pressure drop within minichannels is higher than that of conventional tube because of the increase of wall friction. Chisholm (1967) proposed a theoretical basis for the Lockhart–Martinelli correlation for twophase flow. The Friedel (1979) correlation was obtained by optimizing an equation for the two-phase frictional multiplier using a large measurement database. Many studies have
FORMULASI KRIM ANTIOKSIDAN EKSTRAK ETANOL BAWANG HUTAN (ELEUTHERINE PALMIFOLIA L. MERR)

Eleutherine palmifolia L. Merr having antioxidant activity, its because of contain flavonoid, fenolat and tanin. These compounds have effect in preventing of free radical which cause premature aging. Research on ethanol extract of E. palmifolia L. Merr which formulated into antioxidant cream have been done by applying variation of TEA emulgator and stearic acid. That variation were F1 (2% : 6%), F2 (3% : 12%) and F3 (4% : 18%). Determination of antioxidant activity was done based on DPPH methode, and the Value is 98,210%. Furthermore, evaluation on physical characteristics was done based on organoleptic test, homogenity, pH, viscosity and stability of cream preparation. Observation was done during 21 days. Obtained data were then analyze by student-t test in comparing of the value between fresh and 21 days after storage. the pH of cream F1, F2 and F3 were not showed significant decrease, while DPPH reduce percent of F1, F2 and F3 were showed significant decrease. In contrast, viscosity of cream F3 was significant decrease. Antioxydant activity extract based on DPPH reduce percent value of F1, F2, F3 at the first day were 96,822%, 97,123% and 96,896%, respectively. Whereas that value at 21nd days after storage were 89,036%, 89,726% and 90,564%, respectively. Our result showed that E. palmifolia L. Merr ethanol extract can be formulated as a cream preparations. F2 physical properties was fullfill standart quality, which it was used TEA emulgator and stearic acid proportion of 3% : 12%.
Solving algae problems: French expertise and world-wide applications

This paper reviews the various methods available for removing planktonic microalgae (microstraining, direct filtration, sedimentation, flotation, polishing using ozonation and granular activated carbon [O3+GAC], membrane filtration), and discusses their comparative effectiveness, optimisation and limitations. Also described are the treatments considered most effective in the removal of odorous and/or toxic metabolites. In each case French technology and its world-wide applications are compared to those documented in the literature. The article concludes with recommendations on the most appropriate processes for treating eutrophic waters.
Alterações químicas em solos e crescimento de milho e feijoeiro após aplicação de lodo de esgoto

O lodo de esgoto obtido do tratamento das aguas servidas contem consideravel percentual de materia orgânica e de elementos essenciais para as plantas, podendo desempenhar importante papel na producao agricola e na manutencao da fertilidade do solo. O presente trabalho objetivou estudar o efeito da aplicacao de doses crescentes de lodo produzido pela Companhia Pernambucana de Saneamento (COMPESA) sobre as caracteristicas quimicas de dois solos, quantidades de metais pesados absorvidas e crescimento de plantas de milho e de feijoeiro cultivadas em casa de vegetacao, visando a futura utilizacao do lodo em ensaios de campo. Foram utilizados dois tipos de solos com diferentes teores de argila aos quais foram adicionadas seis doses de lodo de esgoto (equivalentes a 0, 10, 20, 30, 40 e 60 Mg ha-1). As aplicacoes promoveram diminuicao do pH e aumento dos teores de materia orgânica, nitrogenio total, fosforo, potassio, sodio, calcio e magnesio em ambos os solos, excecao feita aos teores de sodio e potassio de um deles. As doses de lodo de esgoto aumentaram a producao de materia seca do milho e do feijoeiro. Os teores dos metais Zn, Cu, Mn, Fe e Pb no lodo, no solo e nas plantas estiveram abaixo dos limites estabelecidos para utilizacao agricola, o que permite sua aplicacao sem maiores riscos ao ambiente.
Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies: Evaluation Number 18

This is the eighteenth in a series of evaluated sets of rate constants, photochemical cross sections, heterogeneous parameters, and thermochemical parameters compiled by the NASA Panel for Data Evaluation. The data are used primarily to model stratospheric and upper tropospheric processes, with particular emphasis on the ozone layer and its possible perturbation by anthropogenic and natural phenomena. The evaluation is available in electronic form from the following Internet URL: http://jpldataeval.jpl. nasa.gov/
Stability of the antioxidant capacity of twenty‐five commercially available fruit juices subjected to an in vitro digestion

Summary Fruit juice is known to be rich in a variety of antioxidants, which may have protective effects against certain diseases. The objective of the present study was to analyse the total antioxidant capacity of twenty-five commercially available juices [via ferric-ion reducing antioxidant power (FRAP) and 1,1-diphenyl-2-picrylhydrazyl (DPPH)] and to determine the stability of the antioxidant capacity after an in vitro digestion procedure. All of the juices analysed were a significant source of antioxidants however there was wide variation between the different types of juice (1405–10232 μmol FeII L−1, 30.5–84.8% inhibition of DPPH). Pomegranate juice had the highest antioxidant capacity compared to the other types of juice analysed (orange, apple, pineapple, grapefruit, red grape, cranberry). For many of the juices, the total antioxidant capacity was significantly (P < 0.05) enhanced after an in vitro digestion. In general, there was little difference in antioxidant capacity between premium brand and budget brand varieties of fruit juice.
The Influences of the Rank of Coal on Methane Sorption Capacity in Coals

Methane sorption capacity is of significance in the issues of coalbed methane (CBM) and depends on various parameters, including mainly, on rank of coal and the maceral content in coals. However, in some of the World coals basins the influences of those parameters on methane sorption capacity is various and sometimes complicated. Usually the rank of coal is expressed by its vitrinite reflectance R o . Moreover, in coals for which there is a high correlation between vitrinite reflectance and volatile matter V daf the rank of coal may also be represented by V daf . The influence of the rank of coal on methane sorption capacity for Polish coals is not well understood, hence the examination in the presented paper was undertaken. For the purpose of analysis there were chosen fourteen samples of hard coal originating from the Upper Silesian Basin and Lower Silesian Basin. The scope of the sorption capacity is: 15-42 cm 3 /g and the scope of vitrinite reflectance: 0,6-2,2%. Majority of those coals were of low rank, high volatile matter (HV), some were of middle rank, middle volatile matter (MV) and among them there was a small number of high rank, low volatile matter (LV) coals. The analysis was conducted on the basis of available from the literature results of research of petrographic composition and methane sorption isotherms. Some of those samples were in the form (shape) of grains and others – as cut out plates of coal. The high pressure isotherms previously obtained in the cited studies were analyzed here for the purpose of establishing their sorption capacity on the basis of Langmuire equation. As a result of this paper, it turned out that for low rank, HV coals the Langmuire volume V L slightly decreases with the increase of rank, reaching its minimum for the middle rank (MV) coal and then increases with the rise of the rank (LV). From the graphic illustrations presented with respect to this relation follows the similarity to the Indian coals and partially to the Australian coals.
Soil micronutrient availability to crops affected by long-term inorganic and organic fertilizer applications

The effects of mineral and organic fertilization on the contents of Fe, Cu, Zn, Mn, B and Mo in soil and in the soil solution as well as on availability of these elements for crops were investigated in the long-term field trial. The highest contents of Zn, Fe, Mn and Cu in soil and soil solution were observed in the treatment with the lowest pH (NPK). In this same combination the content of B and Mo was the lowest. The concentration of Zn, B and Fe in the soil solution significantly increased under farmyard manure application. Liming significantly decreased contents extractable by 1 mol/L HCl forms of Mn and Zn and significantly increase the content of Mo in the soil. Regardless of fertilization applied, microelement concentrations in the soil solution are sufficient for fulfilling nutritional needs of plants cultivated during the trial.