Miracle-dz/UniFAR-FTUs huggingface dataset:
A novel approach to mutation operator design for MDE languages

Due to the increasing reliance on the software of systems, such as enterprise systems, a wide array of approaches has been found to facilitate the development of software for such systems. The growth of system complexity, however, has provoked concerns about the quality of the software. One approach that copes with complexity is model driven engineering that uses models containing only essential domain concepts, in order to represent complex systems. With some level of automation, models are then maintained by programs that are prone to error, as they are man-made. In order to find errors in programs, software engineers use mutation testing to build strong test inputs by introducing faults into the tested software using mutation operators. They then study if the introduced faults are detected by the test inputs. There have been few attempts to design mutation operators for model driven languages, which have common metamodeling language models, compared with traditional programming languages. This thesis presents an effective language-agnostic approach for mutation operator design for the rapidly emerging model driven engineering languages by considering metamodeling languages. The approach produces generic operators that can be instantiated to generate concrete ones for a given language model, which can be used to mutate program models that conform to the language model. The approach and generic operators are evaluated using empirical mutation analysis experiments over programs written in the ATL and EOL languages. The results show that the generic operators generated from the approach are instantiatable over ATL and EOL metamodels and have produced low proportions of invalid and equivalent mutants that can impact negatively on any mutation testing process. Also, the generic operators have produced useful mutants such as live and not trivially detected kinds of mutants.
The Effect of Aqueous Caustic and Various Acid Treatments on the Removal of Mineral Matter in Asphaltite

Abstract In this present study, high mineral matter (ash) asphaltites from Silopi, Southeastern Anatolia, Turkey were investigated using aqueous sodium hydroxide followed by various mineral acids such as HNO3, HCl, H2SO4, and HF. The extraction with 5% NaOH followed by leaching with 10% H2SO4 plus 40% HF was the optimum approach for chemical cleaning of the asphaltite and the maximum degree of the demineralization was found as 59.56%. At the same time, the calorific value increased to 20.86% according to the original sample. In addition, the spectrometric analyses of treated asphaltite samples were performed by FTIR and X-ray diffraction.
FEATURE ARTICLE: In Situ Monitoring of Ultrafast Photopolymerizations by Real-Time Infrared Spectroscopy

Abstract The photoinitiated polymerization of multifunctional monomers has been monitored in real time by infrared spectroscopy. Conversion versus time curves have been directly recorded for polymerization occurring within seconds upon intense illumination. The influence on the polymerization kinetics of the photoinitiator, the monomer, and the functionalized oligomer has been quantified for acrylate monomers undergoing radical polymerization and for epoxy monomers undergoing cationic polymerization. Real-time infrared (RTIR) spectroscopy proved to be particularly well suited to follow the polymerization of monomer mixtures leading to the formation of either crosslinked copolymers or interpenetrating polymer networks. It was also used to study the UV curing of filled acrylate resins containing colored pigments or clay particles which generate nanocomposite materials. Up to a few millimeter thick samples were analyzed by near IR spectroscopy, by following continuously the disappearance of the acrylate doub.
Vapor Pressures and Activity Coefficients of n-Alcohols and Benzene in Binary Mixtures with 1-Methyl-3-butylimidazolium Octyl Sulfate and 1-Methyl-3-octylimidazolium Tetrafluoroborate

Vapor−liquid equilibria (VLE) of binary mixtures containing methanol, ethanol, propanol-1, and benzene in the ionic liquid [BMIM][OctS] or [OMIM][BF4] were studied by using a static method. VLE measurements were carried out over the whole concentration range at four different temperatures in the range from 298.15 K to 313.15 K. Activity coefficients γi of these solvents in the ionic liquids and osmotic coefficients φi of the ionic liquids have been determined from the VLE data and are described formally by using the NRTL equation.
Acumulação de nitrogênio e carbono no solo pela adubação orgânica e mineral contínua na cultura do milho

This study aimed to evaluate the effect of continuous use of the organic and mineral fertilization in maize crop and on the accumulation and availability of nitrogen in a Cambic Yellow Red Podzol. The maize yield was evaluated as a function of doses from 0 to 40 m3 ha-1 year-1 of the organic compost (beans and soybean straw with manure) combined with 0, 250 and 500 kg ha-1 year-1 of the formula 4-14-8 applied at the planting time, and the application of 0, 100 and 200 kg ha-1 year-1 of ammonium sulphate. The plots consisted of eight furrows (8 m length) 1.0 m apart from each other in a randomized experimental block design with four replications. The results showed that the continuous use of the organic fertilization increased maize productivity, whereas the chemical fertilization showed less expressive effects. Increases in both the total carbon and KMnO4- oxidized carbon were observed. The results also show that the continuous use of the organic fertilization provided an increase in total N reserve and availability of N, while the chemical fertilization had little influence on these characteristics.
Synthesis of alkyne‐terminated xanthate RAFT agents and their uses for the controlled radical polymerization of N‐vinylpyrrolidone and the synthesis of its block copolymer using click chemistry

Two new alkyne-terminated xanthate reversible addition-fragmentation chain-transfer (RAFT) agents: (S)-2-(Propynyl propionate)-(O-ethyl xanthate) (X3) and (S)-2-(Propynyl isobutyrate)-(O-ethyl xanthate) (X4) were synthesized and characterized and used for the controlled radical polymerization of N-vinylpyrrolidone (NVP). X3 showed better chain transfer ability in the polymerization at 60°C. Molecular weight of the resulted polymer increased linearly with the increase in monomer loading. Kinetics study with X3 showed the pseudo-first order kinetics up to 67% monomer conversion. Molecular weight (Mn) of the resulting polymer increased linearly with the increase in the monomer conversion up to around 67%. With the increase in the monomer conversion, polydispersity of the corresponding poly(NVP)s initially decreased from 1.34 to 1.32 and then increased gradually to 1.58. Chain-end analysis of the resulting polymer by 1H-NMR and FTIR showed clearly that polymerization started with radical forming out of xanthate RAFT agent. Living nature of the polymerization was also confirmed from the successful homo-chain extension experiment and the hetero-chain extension experiment involving synthesis of poly(NVP)-b-polystyrene amphiphilic diblock copolymer. Formed alkyne-terminated poly(NVP) also allowed easy conjugation to azide-terminated polystyrene by click chemistry to prepare well-defined poly(NVP)-b-polystyrene block copolymers. Resulting polymers were characterized by GPC, 1H-NMR, FTIR, and thermal study. © 2012 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013
Intermolecular photodecarboxylation of electron-deficient substrates by phthalimides in water: efficiency, selectivity and online monitoring

The intermolecular photodecarboxylation of arylacetic acids 3–5 in water by use of stoichiometric amounts of N-alkylated phthalimides 1a,b was investigated by NMR and online pH- and CO2-release sensing. Decreasing the electron donor capability of the arylacetic acids by 4-fluoro and trifluoromethyl substitution alters the efficiency of the photodecarboxylation and selectivity of the secondary reaction. A remarkable switch in reaction channel (A to B) was observed for perfluoropropionic acid.
Efficient Anaerobic Co-Digestion of Municipal Food Waste and Kitchen Wastewater for Bio-Hydrogen Production

The effect of addition of kitchen wastewater (KWW) on H2 fermentation of municipal food waste (MFW) was investigated in a mesophillic anaerobic baffled reactor (ABR). A better H2 production of 5.54 ± 0.9 lH2d−1. , and H2 yield of 164 ± 22 mlH2gCOD removed−1d−1. , was achieved for co-digestion of MFW+KWW as compared to MFW diluted with raw water at a mixing ratio of 1:2, respectively. However, co-digestion process was strongly dependent on the applied pH, COD/TKj-N ratio, and hydraulic retention time (HRT). At pH value of 5, H2 potential (P) and maximum H2 production rate (Rm) were 6912 ml and 141 mlh−1. , which were dropped with increasing pH values between 6.2 and 9.0. H2 yield increased from 93.2 ± 12 to 150.9 ± 7 mlH2gVS removed−1d−1. , when the COD/TKj-N ratio was increased from 12 to 24.1. Nevertheless, a further increase in COD/TKj-N ratio to greater than 24.1 resulted in a significant drop in H2 yield. Increasing the HRT from 1.82 to 4.6 d. , significantly (p < 0.01) increased the H2 yield from 156 ± 73 to 329 ± 131 mlH2gVSremoved−1d−1. Similar trends were observed for conversion of protein, lipids, and carbohydrate.
Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations

Two different types of classical molecular dynamics approaches, based on reactive and nonreactive force-field parametrizations, are used to investigate the adsorption process of a nanodroplet of cysteine molecules onto a perfect and a defective rutile (110) surface in the gas phase. Three molecular samples made of different cysteine species, namely, one neutral and two zwitterionic models, are tested in order to check how much the starting configurations can bias the description of the deposition onto the surface and if the initial composition of the droplet can influence the final mixture and adsorption arrangements. The present comparison between the two classical computational strategies is useful to identify and suggest the most appropriate approach to depict the behavior of hybrid materials, which cannot be treated at the quantum dynamical level because of the prohibitive computational cost. The complex interaction mechanisms between the molecules of the isolated droplet far from the slab and when it.
Analysis of chlorpyrifos and chlorpyrifos-methyl residues in multi-environmental media by cloud-point extraction and HPLC

A method based on the cloud point extraction-high performance liquid chromatography (CPE-HPLC) has been developed for simultaneous extraction and quantification of the two pesticides, chlorpyrifos and chlorpyrifos-methyl, in water, soils and food vegetables. The non-ionic PEG-6000 was employed as the extraction solvent. Parameters and variables that affected the cloud point extraction (e.g. equilibration temperature and concentration of Na2SO4) were investigated. The optimal conditions for CPE were presented with 6% (w/v) PEG 6000, 3% (w/v) Na2SO4 and equilibration temperature at 65 °C for 65 min. Under these conditions, the recoveries of chlorpyrifos and chlorpyrifos-methyl spiked in water were 83.2–90.3% (RSD, 1.0–1.7) and 83.9–95.2% (RSD, 1.1–2.1), the recoveries in cabbage vegetable were 87.2–92.2% (RSD, 1.2–2.5) and 83.4–88.2% (RSD, 1.2–4.0), and those in soil were 88.8–100.6% (RSD, 1.7–4.1) and 83.9–92.9% (RSD, 0.9–2.4), respectively. The method presented here was proved to be rapid, efficient, and green for extraction and determination of chlorpyrifos and chlorpyrifos-methyl residues from food and multi-environmental media.
Characterization of a Silver Modified PVCAc Electrode and Its Application as a Ag(I)-Selective Potentiometric Sensor

An all solid-state Ag(I) ion-selective electrode has been prepared by simply immersing a glassy carbon rod coated with PVCAc, which contained plasticizer and additive but no ionophore, into the AgNO3 solution. The response of the electrode was linear with a Nernstian slope of 60.25 mV/decade within the concentration range from 1×10−1 to 1×10−5 M and with a detection limit of 4.25×10−6 M. The stability as an effect of various cations was defined. The electrode is suitable for use in high acidic solutions (pH<1 to 7) and has successfully been applied for the determination of silver(I) concentrations in different samples.
Rheology of sludge from semi‐dry anaerobic digestion of municipal solid waste

Abstract Rheology of anaerobically digested organic fractions of municipal solid waste was studied. A wide range of total solids content (4–33%) in sludges from a plant operating at mesophilic and thermophilic conditions were examined. The rheological behaviour was described adopting a plastic model. High fluidity and low thixotropy for a content up to 10–12% of total volatile solids and an exponential correlation between rigidity coefficient or yield stress and total volatile solids were found. Significant correlations were found between rheological parameters and sludge properties or process performance.
Aptamers-on-nanofiber as a novel hybrid capturing moiety

In this study, we present a new bio-inspired hybrid capturing moiety, aptamers on a polymeric polystyrene–poly(styrene-co-maleic anhydride) nanofiber, for the purification of target protein. These novel hybrid composites were successfully fabricated by immobilizing aptamers on nanofibers synthesized by electrospinning. The advantageous characteristics of nanofibers, such as a very large surface to volume ratio and flexible modification of the surface, contributed to the greatly improved surface coverage of aptamers, resulting in the highly increased capturing capacity of the target proteins. As a result, this increased capturing capacity led to 85% of recovery yield in the protein purification. In addition to easy preparation and cost effectiveness of this system, these novel aptamers-on-nanofiber composites showed good stability with no conspicuous reduction in the purification efficiency, even after repeated use for seven months.
Determination of Quantum Capacitance and Band Filling Potential in Graphene Transistors with Dual Electrochemical and Field-Effect Gates

We report here an investigation of graphene field-effect transistors (G-FETs) in which the graphene channel is in contact with an electrolyte phase. The electrolyte and the ultrathin nature of graphene allow direct measurement of the channel electrochemical potential versus a reference electrode also in contact with the electrolyte. In addition, the electrolyte can be used to gate the graphene; i.e., a dual-gate structure is realized. We employ this electrolyte modified G-FET architecture to (1) track the Fermi level of the graphene channel as a function of gate bias, (2) determine the density of states (i.e., the quantum capacitance CQ) of graphene, and (3) separate the gate induced band filling potential δ from the electrochemical double-layer charging potential ΔϕEDL. Additionally, we are able to determine the electric double-layer capacitance CEDL for the graphene/electrolyte interface, which is ∼5 μF/cm2, the same order of magnitude as CQ. Overall, the electrolyte modified G-FETs provide an excellent.
Efficient Semiconductor-Sensitized Solar Cells Based on Poly(3-hexylthiophene)@CdSe@ZnO Core−Shell Nanorod Arrays

We evaluate an efficient semiconductor-sensitized solar cell (SSC) based on the poly(3-hexylthiophene) (P3HT)@CdSe@ZnO core−shell nanorod arrays as a photoanode. A simple and low cost electrodeposition method was applied on the whole preparation process. It has been demonstrated that coating vertical CdSe@ZnO core−shell nanorod arrays with P3HT to form p−n heterojunctions largely improves the photovoltaic performance of the CdSe@ZnO core−shell nanorod SSCs, exhibiting an energy conversion efficiency of 0.88%.
The Piecewise Two Points Autolinear Correlated Correction Method for Fourier Transform Infrared Baseline Wander

Baseline wander always blurring or even deteriorating analytical results, it is necessary to correct in order to perform further data analysis. Several correction algorithms have been proved to have some effect on this correction. However, these methods require user intervention or may be complicated and time-consuming. A novel algorithm named the autolinear correlated correction basing on piecewise was proposed. This method first divided the raw spectrum into different regions according to no absorption or nonsensitive bands which had very low or no sensitivity to target gases. And then spectrum lines were selected in every band and their means were calculated. Spectrum lines which were closest to the average were selected as the band center. According to the algorithm, the parameters of constant and autocorrelation coefficient were calculated within each band. Finally, baseline was corrected by the determined parameters. Experimental results on real spectrum demonstrated the effectiveness and high efficiency of the algorithm, making it suitable for the fully automated and online baseline correction.
Surface functionalization of Aspergillus versicolor mycelia: in situ fabrication of cadmium sulphide nanoparticles and removal of cadmium ions from aqueous solution

Xanthate functionalization of Aspergillus versicolor mycelia (AVM) was carried out to synthesize cadmium sulphide (CdS) nanoparticles and for the removal of cadmium ions from aqueous solution. The synthesized nanoparticles were characterized by spectroscopic and microscopic techniques. Fourier transform infrared (FTIR) spectroscopy and elemental detection X-ray analysis (EDXA) results confirmed the binding of cadmium with sulphur groups of the functionalized mycelia. Scanning electron and atomic force microscopic studies revealed alteration of surface morphology following binding of cadmium, while high resolution transmission electron microscopy (HRTEM) and fluorescence micrographs demonstrated formation of CdS nanoparticles on AVM surface. Formation of 3.0 ± 0.2 nm size CdS nanoparticles was confirmed from HRTEM images. The maximum adsorption capacity of the functionalized mycelia for Cd+2 was enhanced to 141.5 mg g−1 from the corresponding value of 70.5 mg g−1 for pristine mycelia. An increase in adsorption capacity was attributed to cadmium binding affinity of sulfur atoms due to soft acid–base reaction and supported by a −ΔG value. The experimental results thus suggest that xanthate functionalization of AVM provides a feasible approach for CdS nanoparticle synthesis and also for efficient removal of heavy metal ions.
Recycling Chiral Imidazolidin-4-one Catalyst for Asymmetric Diels–Alder Reactions: Screening of Various Ionic Liquids

Various imidazolium ionic liquids such as [Bmim]PF6, [Bmim]SbF6, [Bmim]OTf and [Bmim]BF4 were screened for recycling an organic catalyst [(5S)-5-benzyl-2,2,3-trimethylimidazolidin-4-one (1)] for asymmetric Diels–Alder reactions. Good yields and enantioselectivies (up to 85% yield and 93% ee) were obtained from reactions in [Bmim]PF6 or [Bmim]SbF6. However, reactions in [Bmim]OTf or [Bmim]BF4 gave racemic products in low yields. Isolation of the products by simple extraction using diethyl ether allowed recycling of the ionic liquid containing the immobilized catalyst in subsequent reactions without significant decrease of yields and enantioselectivities.
Analysis of Volatile Compounds in Shochu Koji, Sake Koji, and Steamed Rice by Gas Chromatography-Mass Spectrometry

ABSTRACT J. Inst. Brew. 116(1), 49–55, 2010 The volatile compounds in three types of koji (yellow, white, and black) and steamed rice were investigated using gas chroma-tography-mass spectrometry. The objective of this study was to characterize each koji type based on its profile of volatile com-pounds. From the steamed rice and rice koji samples examined, a total of 29 volatile compounds were identified. Butanal, hex-anal, dimethyl trisulfide and cyclohexyl isothiocyanate were detected only in steamed rice. The volatile profile of yellow koji (sake koji) was distinct from those of white and black kojis (sho-chu koji). On the basis of relative peak areas, alcohols and alde-hydes were identified as being more abundant in yellow koji. White and black kojis had similar volatile profiles, and had a greater abundance of furans than yellow koji. We assume that the different suites of volatile compounds identified in shochu and sake kojis impart the respective characteristic flavours to shochu and sake.
Novel magnetic multi-template molecularly imprinted polymers for specific separation and determination of three endocrine disrupting compounds simultaneously in environmental water samples

In order to improve the practical applied value of molecularly imprinted polymers, a novel concept of multiple templates was introduced to prepare an original type of magnetic molecularly imprinted polymers. The magnetic multi-template molecularly imprinted polymers were obtained by selecting silica-coated magnetic nanoparticles as supporters, three endocrine disrupting compounds (17β-estradiol (E2), estriol (E3), and diethylstilbestrol (DES)) as the multi-template, and two kinds of silane coupling agents (3-aminopropyltriethoxysilane (APTES) and phenyltrimethoxysilane (PTMOS)) as bifunctional monomers for simultaneously specific recognition of E2, E3, and DES. The as-synthesized polymers possessed homogeneous imprinting shells, stable crystalline phase, and super-paramagnetic properties. Meanwhile, the imprinted nanomaterials displayed not only extraordinarily fast kinetics, but also satisfactory adsorption capacity, as well as favorable selectivity. More importantly, the prepared polymers exhibited a similar recognition performance to a physical mixture of three single-template polymers, but the synthetic procedure of the former was simplified with significant reduction in both preparation time and solvent consumption. In addition, the imprinted nanoparticles were applied as a specific adsorbent coupled with HPLC-UV for rapid isolation and determination of E2, E3, and DES simultaneously. The limits of detection (LODs) of proposed method for three target estrogens of E2, E3, and DES were 0.27, 0.19, and 0.08 ng mL−1, respectively, which were lower than that obtained by some other sample pretreatment methods followed by HPLC-UV analysis. Furthermore, the developed method was successfully applied for detection of multiple aimed estrogens in environmental water samples with satisfactory recoveries in the range of 92.3–98.6%.
Thermodynamic perturbation theory of the second order: Implementation for models with double-bonded sites

Contributions of three classes of graphs contributing to the second order of the thermodynamic perturbation theory have been evaluated for two types of qualitatively different primitive models: (i) MeOH3 model of methanol, and (ii) EPM3 model of water. It is shown that the contributions of linear chains, that is the graphs satisfying the condition of steric incompatibility, bring only a marginal improvement over the first-order theory. The most significant contribution comes from the graph accounting for double bonding of the oxygen site of the models. Neglecting the linear chain diagrams and retaining only this graph, we derive general analytic expressions for the thermodynamic properties of the considered models and find that the theory within this approximation is in agreement with simulation data.