Miracle-dz/UniFAR-FTUs huggingface dataset:
Potential of mean force for ion pairs in non-aqueous solvents. Comparison of polarizable and non-polarizable MD simulations

Potentials of mean force (PMF) are calculated for two model ion pairs in two non-aqueous solvents. Standard non-polarizable molecular dynamics simulation (NPMD) and approximate polarizable simulation (PMD) are implemented and compared as tools for monitoring PMF profiles. For the polar solvent (dimethylsulfoxide, DMSO) the PMF generated in terms of the NPMD reproduces fairly well the refined PMD–PMF profile. For the non-polar solvent (benzene) the conventional NPMD computation proves to be deficient. The validity of the correction found in terms of the approximate PMD approach is verified by its comparison with the result of the explicit PMD computation in benzene. The shapes of the PMF profiles in DMSO and in benzene are quite different. In DMSO, owing to dielectric screening, the PMF presents a flat plot with a shallow minimum positioned in the vicinity of the van der Waals contact of the ion pair. For the benzene case, the observed minimum proves to be unexpectedly deep, which manifests the formation of a tightly-binded contact ion pair. This remarkable effect arises owing to the strong electrostatic interaction that is incompletely screened by a non-polar medium. The PMFs for the binary benzene/DMSO mixtures display intermediate behaviour depending on the DMSO content.
Mechanism of Adsorption and Desorption of Water Vapor by Homoionic Montmorillonites: 2. The Li+ Na+, K+, Rb+ and Cs+-Exchanged Forms

Methods previously used to distinguish between water adsorbed on external surfaces and in the interlamellar space of Na-montmorillonite during adsorption and desorption of water vapor have been extended to a set of homoionic Li-, Na-, K-, Rb- and Cs-montmorillonite. The textural and structural features have been investigated at different stages of hydration and dehydration using controlled-rate thermal analysis, nitrogen adsorption volumetry, water adsorption gravimetry, immersion microcalorimetry and X-ray powder diffraction under controlled humidity conditions. During hydration, the size of the quasi-crystals decreases from 33 layers to 8 layers for Na-montmorillonite and from 25 layers to 10 layers for K-montmorillonite, but remains stable around 8–11 layers for Cs-montmorillonite. Each homoionic species leads to a one-layer hydrate, which starts forming at specific values of water vapor relative pressure. Li-, Na- and K-montmorillonite can form a two-layer hydrate. By comparing experimental X-ray diffraction patterns with theoretically simulated ones, the evolution of structural characteristics of montmorillonites during hydration or desorption can be described. Using structural and textural data, it is shown that during adsorption: (1) the rate of filling of interlamellar space of the one layer hydrate increases with the relative pressure but decreases with the size of the cations; and (2) the different hydrated states are never homogeneous.
A MÖSSBAUER STUDY OF EVOLUTION OF GLAUCONITE FROM CHINESE SEAS

The formation of glauconite from the Chinese Yellow Sea and the Chinese Eastern Sea was studied by the use of Mössbauer spectroscopy. The process of glauconite formation appears to differ between the respective seas, due to different initial substances of the formation. The results show the valence states and the crystallographic sites of the iron cations, and suggest that there may be a correlation between the formation process of glauconite and Mössbauer parameters.
Novel one-pot synthesis of quaternary ammonium halides: new route to ionic liquids

Treatment of an amide with an alkyl or substituted alkyl halide in the presence of a weak base in a one-pot reaction leads to crystalline quaternary ammonium halides with reasonable chemical yields; some of the compounds show low melting points and a liquid range of over 50–100 °C before decomposition.
Preserving Data Availability in Edge Computing Systems with Diagonally Interleaved Coding

Erasure Codes are becoming increasingly popular as a means to provide fault tolerance and protect stored data from server failures. In this paper, we propose SPoraDIC (SPlit Diagonal Interleaved Codes), a middleware that implements Diagonally Interleaved Coding in Edge computing systems. SPoraDIC splits data into smaller blocks and interleaves them in diagonal order before encoding and storing them in the cloud. As an edge-side solution, the encoding and uploading of the encoded data are performed by the edge device while the server stores the encoded data and accepts client requests to transfer data to the edge device for decoding. We evaluated our framework in terms of data availability and downloading/decoding latency, utilizing several datasets. We illustrate that our solution outperforms several state of the art approaches.
On finite length nonbinary sequences with large nonlinear complexity over the residue ring ℤm

<p style='text-indent:20px;'>In this paper, we characterize all nonbinary sequences of length <inline-formula><tex-math id="M2">\begin{document}$ n $\end{document}</tex-math></inline-formula> with nonlinear complexity <inline-formula><tex-math id="M3">\begin{document}$ n-4 $\end{document}</tex-math></inline-formula> for <inline-formula><tex-math id="M4">\begin{document}$ n\geq9 $\end{document}</tex-math></inline-formula> and establish a formula on the number of such sequences. More generally, we characterize other finite length nonbinary sequences with large nonlinear complexity over <inline-formula><tex-math id="M5">\begin{document}$ \mathbb{Z}_{m} $\end{document}</tex-math></inline-formula>. </p>
Formation mechanism of micro emulsion on aluminum and lanthanum extraction in P507-HCl system

P507 solvent extraction is the main method to separate and purify the rare earth products.The emulsification may be caused by the impurities in process of extracting rare earths,and these result in huge economic loss and decrease the quality of rare earth products.In recent researches,the extractant was prone to emulsification,and aluminum content of rare earth products also increased,while aluminum concentration of feed was higher.Pointing to this problem,the structural change of saponification P507 extracting aluminum and lanthanum was investigated by infrared spectroscopy,and the results showed that Al ions exchanged with H of P-O-H to become P-O-Al.Because aluminum held the characteristic of hydrophilic after extracted in the form of hydroxyl polymer ions and this provided conditions for the formation of micro emulsion.The organic phase and aqueous phase were investigated by polarizing microscope after aluminum was extracted.The results showed that the organic phase was clear when the extraction capacity of Al was less than 5 g/L.If the extraction capacity of Al exceeded 5 g/L,it formed W/O of ME(micro emulsion),leading to form emulsion of the organic phase.When Al concentration of feed was less than 1 g/L,the aqueous phase would form O/W of ME.If aluminum was extracted by saponification P507 firstly,then the the organic phase loading aluminum extracted rare earth continually,the organic and aqueous phase formed emulsification easily.
Solubility of o-hydroxybenzoic acid in supercritical carbon dioxide

The experimental equilibrium solubilities of o-hydroxybenzoic acid in supercritical carbon dioxide were measured at temperatures between 35 and 55 o C and for pressures from 80 to 205 bar. Negligible solubility of m- and p-hydroxybenzoic acid was observed over the same range of temperature and pressure investigated. The solubility data was correlated by use of the thermodynamic model relating the solubility to the solvent density, an empirical model relating the enhancement factor to the density of the solvent, and a semiempirical correlation, based partly on regular solution theory and the van der Waals equation of state
Photocatalytic Oxidation of Alcohols on TiO2

The reaction mechanisms of the photocatalytic oxidation of several different alcohols on TiO2 were investigated by three experimental techniques: spin trapping, photocurrent measurement, and product analysis. The results are interpreted according to the band model of a semiconductor and current doubling. It was found that alcohols with α-hydrogens gave low concentrations of spin adducts since their photoproduced radicals have short lifetimes on TiO2 due to a current-doubling process. Also, it was found that oxygen participated in a radical chain mechanism in the photocatalytic oxidation of ethanol to acetaldehyde.
Multi-Sites Multi-Variables Forecasting Model for Hydrological Data using Genetic Algorithm Modeling

A two time step stochastic multi-variables multi-sites hydrological data forecasting model was developed and verified using a case study. The philosophy of this model is to use the cross-variables correlations, cross-sites correlations and the two steps time lag correlations simultaneously, for estimating the parameters of the model which then are modified using the mutation process of the genetic algorithm optimization model. The objective function that to be minimized is the Akiake test value. The case study is of four variables and three sites. The variables are the monthly air temperature, humidity, precipitation, and evaporation; the sites are Sulaimania, Chwarta, and Penjwin, which are located north Iraq. The model performance was checked by comparing it's results with the results of six forecasting models developed for the same data by Al-Suhili and khanbilvardi, 2014.The check of the performance of the new developed model was made for three forecasted series for each variable, using the Akaike test which indicates that the developed model is more successful, since it gave the minimum (AIC) values for (91.67 %) of the forecasted series. This indicates that the developed model had improved the forecasting performance. For the rest of cases (8.33%), other models gave the lowest AIC value, however it is slightly lower than that given by the developed model. Moreover the t-test for monthly means comparison between the models indicates that the developed model has the highest percent of succeed (100%).
The Mixing method for Maxcut-SDP problem

We propose a fast, simple low-rank method for solving the SDP relaxation of Maxcut problem, in which the complexity per iteration is linear in the number of edges. Experiments suggest that it always converges to global optima and is orders of magnitude faster than existing state-of-the-art low-rank methods. Specially, the proposed method is capable of solving problems involving millions of vertices.
AN APPLICATION OF FAB MASS SPECTROMETRY IN ANALYSIS OF A COMPOSITION OF ATMOSPHERIC WATER

ABSTRACT The possibilities of FAB mass spectrometry to analyze the composition of the tropospheric cloud droplets are discussed. As a model for atmospheric water, aqueous solutions of sulfuric acid over a wide range of concentrations were used (10−1 ÷ 10−6 M). The parameters examined were: intensity of positive and negative ions sputtered from the working samples and their dependencies on (H2SO4) or pH measured in aqueous phase. A detection limits of (H2SO4)aq was ∼10−5 M (pH ≤ 5). The correlation observed between the mass spectra and thermodynamic properties of the solutions studied supports the applicability of the proposed approach to quantitative determination of sulfuric acid concentration encountered in atmospheric water.
Impression Management and Non-GAAP Reporting in Earnings Announcements

We study the market’s reaction to the disclosure of non-GAAP earnings measures that are combined with high impression management. We construct an impression management score that captures several communication techniques that managers often use to positively bias investors’ perceptions of firm’s performance. We hand-collect and code both quantitative and qualitative information from earnings announcement press releases of large European firms. Our results indicate that non-GAAP measures are informative to capital markets. However, non-GAAP adjustments are more persistent when accompanied by higher levels of impression management. This evidence is consistent with managers attempting to distort users’ perceptions when non-GAAP adjustments are of lower quality. Market reaction tests suggest that investors are able to see through managers’ intentions and discount non-GAAP information that is accompanied by high impression management. Moreover, investors in more sophisticated markets penalize non-GAAP measures communicated with high impression management. Our results are robust to a battery of sensitivity tests, including using a machine-coded tone measure.
The Effects of Weather Shocks on Crop Prices in Unfettered Markets: The United States Prior to the Farm Programs, 1895-1932

This paper uses a 37-year panel of state information to identify the effects of weather fluctuations on different types of agricultural commodities. Using information from the United States Department of Agriculture and National Climatic Data Center, we estimate these effects for the staple crops cotton, corn, and wheat. We also analyze the effects for hay, an important crop in local agronomic production. Corn and hay are crops with high transport costs and are used in local productive activities, while cotton and wheat are crops with relatively low transport costs and are primarily exported to non-local markets. The results indicate that for crops sold primarily in international markets, changes in local weather have little effect on farm-gate prices, while changes in weather affecting the aggregate market play an important role. Crops with strong local markets such as corn and hay are much more sensitive to changes in state-level temperature, precipitation, and drought conditions. 2
Monte-Carlo Simulation of γ-ray and Fast Neutron Radiolysis of Liquid Water and 0.4 M H 2 SO 4 Solutions at Temperatures up to 325 o C

Monte-Carlo simulations were used to study the radiolysis of liquid water at 25-325 o C when subjected to low linear energy transfer (LET) of 60 Co γ-ray radiation and fast neutrons of 2 and 0.8 MeV. The energy deposited in the early stage of 60 Co γ-ray irradiation was approximated by considering short segments (~150 μm) of 300 MeV proton tracks, corresponding to an average LET of ~0.3 keV/μm. In case of 2 MeV fast neutrons, the energy deposited was considered by using short segments (~5 μm) of energy at 1.264, 0.465, 0.171, 0.063 and 0.24 MeV. 0.8 MeV fast neutrons were approximated by 0.505, 0.186, 0.069 and 0.025 MeV protons. The effect of 0.4 M H 2 SO 4 solution on radiolysis was also studied by this method for both 60 Co γ-rays and 0.8 MeV fast neutrons. The simulated results at the time of 10 -7 s after irradiation were obtained and compared with the available experimental results published by other researchers to be in excellent agreement with them over the entire temperature ranges and radiation sources studied. Except for g(H 2 ) that increase with temperature rises, the general behaviors of higher radical products and lower molecular products at higher temperatures were obtained. The LET effect is also validated by this study, showing that the increase in LET would yield higher molecular and lower radical products. Studies on 0.4 M H 2 SO 4 solutions also show good agreement between the computed and experimental data for γ-ray irrradiation: the presence of 0.4 M H + , except for g(H 2 ) that gives lower value at 25 o C and higher value at 325 o C, gives the higher values for radicals and g(H 2 O 2 ) at 25 o C and lower values at 325 o C, compared with that for neutral water. The computed data show good agreement with the experimental data for 0.4 M H 2 SO 4 solutions induced by 0.8 MeV fast neutrons, except for g(H 2 ) and g(H ● ) that gives good agreement up to 50 o C, then the opposite tendencies with the further temperature rises. However, the simulated fast neutron radiolysis on acidic demonstrates similar tendencies on temperature dependence with that for simulated 60 Co γ-radiolysis, but in different magnitude. For better understanding, more experimental data for fast neutrons are needed, especially under the acidic conditions. Received: 20 November 2009; Revised: 06 April 2011; Accepted: 12 April 2011
Solid state synthesis of 2-aroylbenzo[b]furans, 1,3-thiazoles and 3-aryl-5,6-dihydroimidazo[2,1-b][1,3]thiazoles from α-tosyloxyketones using microwave irradiation†

The expeditious solventless syntheses of 2-aroylbenzo[b]furans, 1,3-thiazoles and 3-aryl-5,6-dihydroimidazo[2,1-b][1,3]thiazoles are described from readily accessible α-tosyloxyketones and mineral oxides in processes that are accelerated by exposure to microwaves. The 2-aroylbenzo[b]furans are readily obtained from salicylaldehydes and α-tosyloxyketones in the presence of solid potassium fluoride doped alumina (KF–Al2O3) whereas montmorillonite K-10 clay provides 1,3-thiazoles from thioamides and α-tosyloxyketones. Similarly, ethylenethiourea and α-tosyloxyketones provide bridgehead nitrogen heterocycles, 3-aryl-5,6-dihydroimidazo[2,1-b][1,3]thiazoles, in excellent yields which are not easily obtainable under classical heating conditions.
Review on the Use of Ionic Liquids (ILs) as Alternative Fluids for CO2 Capture and Natural Gas Sweetening

The capture of CO2 from flue gases derived from fossil-fueled power plants and the absorption of CO2/H2S for natural gas sweetening purposes are two relevant industrial problems closely related to very important environmental, economical, and technological problems that need to be solved. Amine-based technologies are widely used in the industry for these purposes, but they lead to several problems that have led many researchers to pose new alternatives. Ionic liquids (ILs) have emerged in the last few years as promising new acid gas absorbents, and thus, this remarkable interest, in both industry and academia, has led to a large collection of experimental and theoretical studies in which the most important aspects of the absorption process are analyzed. In this review, we show the most relevant conclusions obtained from the analysis of the literature, analyzing the state-of-the-art results, trying to infer the viability of ILs as an alternative to the available amine-based absorption processes, and showin.
A simple way to encapsulate small samples for processing for TEM

A variation of the technique of encapsulating samples in agar cubes is presented. The samples are enclosed by bubbles in the agar. The hollow space is occupied by the specimen and a drop of melted agar is used to fill the remainder of the cavity and to cover it. The solidified agar is cut into a small cube containing the bubble, and is processed for TEM in the usual way.
Distribution of Aluminum Fractionation in the Acidic Rhizosphere Soils of Masson Pine (Pinus massoniana Lamb)

The modified Tessier’s sequential extraction procedure and rhizobox cultivation were employed to investigate the distribution of aluminum (Al) fractions in the acidic rhizosphere soil of Masson pine (Pinus massoniana lamb) seedlings. The results showed that the Al in soils was fractionated into five operationally defined fractions. Three sets of soil samples used in the rhizoboxes were collected from the three forest sites in the southeast of China: Sichuan, Zhejian, and Jiangsu. At the end of 100-day cultivation, the rhizosphere Al fractions for the original or bulk soils were in the order of residual > iron-manganese (Fe-Mn) oxides > organic > carbonate > exchangeable. However, in rhizosphere soil, the Al fraction follows the order of residual > organic > Fe-Mn oxides > carbonate > exchangeable. On average, the rhizosphere experienced significant increase in organically bound Al and slight decrease in exchangeable Al contents, but had decreases in contents for the other three Al fractions compared to the nonrhizosphere. The correlation analysis indicated that the Al contents accumulated in roots were significantly and positively correlated with exchangeable Al contents in the rhizosphere, and also characterized by the major portion of organically bound Al, which exhibited a bioavailable transformation of Al fractions. Results indicated that decreases in both redox potential and soil pH, as well as increase in dissolved organic carbon (DOC), were observed in the rhizosphere. Exchangeable Al and organic Al fractions were dependent mainly on soil pH (hydrogen ion concentration) and DOC, accordingly. Decreasing rhizosphere pH from 5.93 to 3.42 accelerated the secretion of organic carbon. These data are helpful for understanding the mobility and bioavailability of Al fractions in the acidic rhizosphere soils of Masson pine.
Optical saturation of intersubband absorption in GaAs‐AlxGa1−xAs quantum wells

We have investigated intersubband absorptions between the conduction ground state and the first excited state of two AlxGa1−xAs/GaAs/AlxGa1−xAs multiple quantum well structures with x=0.3 and 85 A well width, and with x=0.57 and 96 A well width. Small‐signal measurements show absorption peaks at 10.45 and 10.15 μm, respectively. Under an intense resonant excitation from a pulsed CO2 laser, saturation of the intersubband absorption occurred. The saturation intensity is estimated to be 340±120 kW/cm2 for the first sample and 375±120 kW/cm2 for the second. From these values, we have deduced subband decay times of the order of 10.6±3.5 ps for the first sample and 15.5±5 ps for the second.
Semiflexible bundle model explains the elasticity of fibrin networks

The nonlinear elastic properties of fibrin networks are crucial for normal blood clotting. Here, we show that the extraordinary strain-stiffening response of fibrin clots reflects the hierarchical architecture of the fibrin fibers, which are bundles of wormlike protofibrils. We measure the rheology of networks of unbundled protofibrils, and find excellent agreement with an affine model of extensible wormlike polymers. By direct comparison with these data, we show that physiological clots of thick fibers can be modeled as networks of tight protofibril bundles. At high stress, the protofibrils contribute independently to the network elasticity, which may reflect a decoupling of the tight bundle structure. The hierarchical architecture of fibrin fibers can thus account for the enormous elastic resilience characteristic of blood clots.
Demo: Towards Battery-free Radio Tomographic Imaging

Radio Tomographic Imaging (RTI) enables novel radio frequency (RF) sensing applications such as intrusion detection systems by observing variations in radio links caused by human actions. RTI applications are, however, severely limited by the requirement to retrofit existing infrastructure with energy-expensive sensors. In this demonstration, we present our ongoing efforts to develop the first battery-free RTI system that operates on minuscule amounts of energy harvested from the ambient environment. Our system eliminates the energy-expensive components employed on stateof-the-art RTI systems achieving two orders of magnitude lower power consumption. Battery-free operation enables a sustainable deployment, as RTI sensors could be deployed for long periods of time with little maintenance effort. Our demonstration showcases an intrusion detection scenario enabled by our system.