Miracle-dz/UniFAR-FTUs huggingface dataset:
Homogeneous hydrolysis rate constants for selected chlorinated methanes, ethanes, ethenes, and propanes

Hydrolysis rate constants of 18 chlorinated methanes, ethanes, ethenes, and propanes were measured in dilute aqueous solutions within the temperature range of 0 to 180 C and at pH values of 3 to 14. Arrhenius parameters were determined for both neutral and alkaline hydrolysis reactions. Reactivity of these compounds in basic solutions increases in accord with the expected acidity of the most reactive hydrogen atom in the molecule. Neutral hydrolysis appears to depend on both the C-Cl bond strength and the degree of steric hindrance at the reaction site. Only a neutral hydrolysis process occurs for CCl{sub 4}, 1,1,1-trichloroethane, and 2,2-dichloro-propane. The chlorinated ethenes and hexachloroethane react only with hydroxide under severe conditions and exhibit no neutral hydrolysis. Some of these compounds eliminate HCl, whereas others substitute OH for Cl to form alcohols that may react further to give aldehydes or carboxylic acids as products. Environmental hydrolysis half-lives (25 C, pH 7) range from 36 h for 2,2-dichloropropane to 1850 years for CHCl{sub 3} and to more than 1,000,000 years for C{sub 2}Cl{sub 6} and the ethenes.
pH-sensitive spectrophotometric control of nilutamide in an automatic micro-flow system

The drug nilutamide belongs to the pharmacological group of antiandrogens, clinically used to prevent tumor development observed in the first phase of the administration of analogues of gonadotrophin-releasing hormone in patients with prostate cancer. Due to the high toxicity of this drug, the chemical control in pharmaceutical formulations is extremely important. The aim of this work was to develop an automatic procedure, based on flow analysis, for the quantification of the drug nilutamide that could constitute a simpler alternative for routine quality control in industry that is normally performed by a chromatographic method. A new, very simple and high-throughput methodology was developed based on the spectrophotometric monitoring of the drug at the wavelength of 438 nm in a solution of sodium hydroxide, the only reagent used in this method. It was verified through spectrophotometric studies that by varying the pH conditions, electronic transitions from bonding orbitals π to anti-bonding orbitals π* occur in the molecular structure of nilutamide. In this work, the potentialities of the pulsed flow in the multipumping methodology were exploited taking into account the high viscosity of the sodium hydroxide solutions that impaired the flow of reagents and the development of reaction was expedited through a stopped-flow approach. The developed flow system allowed us to perform 24 determinations per hour, and the limit of detection was 2.26 mg L−1.
One-Step Growth and Field Emission Properties of SnO2-Capped Silicon Nanowires: A Sn-Catalyzed Approach

SnO2-capped Si nanowires have been reproducibly fabricated via a simple one-step chemical vapor deposition (CVD) method, in a high yield and uniform distribution. The Sn-catalyzed reaction is determined by a process of combined vapor−liquid−solid (VLS) and oxide-assisted growth (OAG) mechanism. Detailed microstructures of the nanowires have been investigated using scanning electron microscopy (SEM), transmission electron microscopy (TEM), together with X-ray diffraction (XRD) analysis and Raman spectroscopy. Field emission (FE) measurements revealed that the SnO2-capped nanowire structure can significantly reduce the turn-on field value of silicon nanostructures to ∼3.7 V/μm and even lower. A dual-component model for the motion of electrons in the unique heterojunction architecture has been proposed, in comparison with the classical Fowler−Nordheim (FN) theory. Furthermore, adsorption effects have also been confirmed in the actual course of field emission, which can play an important role in the realizati.
GIAO Calculations of Chemical Shifts of NMR Spectra of 1H and 13C of the Hexahydroindoles Products

Isotropic 1 H and 13 C nuclear magnetic shielding constants of hexahydroindoles products of intramolecular Diels-Alder of the triene-amide reaction have been calculated by employing the gauge-including-atomic-orbital (GIAO), Continuous Set of Gauge Transformations (CSGT) and a slight variation on the CSGT (IGAIM) methods at the B3LYP/6-311(d,p) density functional level of theory. Geometry of each compound has been optimized employing 6-31G(d,p) basis sets. The comparison of the theoretical results to the experimental results of the Ha compound shows that the GIAO method is the most reliable. On the other hand we calculate the chemicals shifts of the carbon ( 13 C) and hydrogen ( 1 H) of the Hb and Hc compounds. This calculation was performed using the B3LYP functional, using the GIAO method at the level of the following bases: 6-31G, 6-31 G(d), 6-31G(d,p), 6-311G, 6-311G(d). The theoretical trends are compared with experimental data taken from the literature. The least squares regression analyses of the results indicate R-square values greater than 0.90 in the range for total data set.
Development of an air removal system for dissolved air flotation

Dissolved Air Flotation (DAF) is often used as a separation step in drinking water treatment. An increasing use of high rate processes has become a trend in chemical treatment. When increasing the loading rate for a flotation process, an increasing head loss built up occurs in the following filter process due to dispersed air carry over. This paper describes the development of an air removal system by using a lamella plate separation system for the dispersed air. Pilot plant experiments showed that the surface load for the combination Lamella Dissolved Air Flotation, the LDAF-unit can be considerably increased in comparison with a conventional DAF-unit.
ENVASES ACTIVOS ANTIOXIDANTES Y SU EFECTO SOBRE LA CALIDAD SENSORIAL Y LOS COMPUESTOS VOLÁTILES EN LECHE ENTERA DESHIDRATADA

El sabor de la leche esta estrechamente relacionado con su composicion, especialmente con su contenido graso. Factores como la luz, los materiales de envase y las condiciones de almacenamiento pueden favorecer la oxidacion de la grasa y alterar las caracteristicas sensoriales del producto. El presente estudio busco evaluar el efecto de los envases activos multicapa con diferentes antioxidantes en su capa mas interna: butil hidroxitolueno, butil hidroxianisol, α-tocoferol y una mezcla de butil hidroxianisol-α-tocoferol, sobre la calidad sensorial de la leche entera deshidratada. El entrenamiento de un panel sensorial permitio la evaluacion del atributo de sabor oxidado en la leche y la correlacion de estos resultados con la produccion de pentanal, hexanal y heptanal, cuantificados mediante cromatografia gaseosa usando microextraccion en fase solida. Los analisis sensoriales revelaron cambios en las caracteristicas de sabor oxidado en las muestras de leche. La correlacion general de estos datos y las concentraciones de volatiles cuantificadas permitieron encontrar una correlacion moderada pero significativa entre el sabor oxidado y los volatiles pentanal, hexanal y heptanal. En general, los envases activos con butil hidroxianisol-α-tocoferol y α-tocoferol obtuvieron una menor calificacion en cuanto a su sabor oxidado y, en consecuencia, representan una alternativa viable para la conservacion de las propiedades sensoriales de la leche.
Reactions on Atmospheric Dust Particles: Surface Photochemistry and Size-Dependent Nanoscale Redox Chemistry

Mineral dust aerosol is indisputably an important component of the Earth’s atmosphere and provides a reactive surface for heterogeneous chemistry to occur. These reactions can alter concentrations of key trace atmospheric gases as well as change the physicochemical properties of the dust particles. The focus of this Perspective article is on several new mechanisms and reaction pathways identified in laboratory studies on components of mineral dust and on nanodust, a potentially new source of metal-containing dust from engineered nanomaterials. These reactions include surface photochemical mechanisms for renoxification and sulfur dioxide oxidation and size-dependent redox chemistry of metal-containing dusts in low-pH environments including naturally occurring iron oxides and engineered metal nanoparticles. These newly identified reactions have the potential to play an important role in atmospheric chemistry.
Mg Desolvation and Intercalation Mechanism at the Mo6S8 Chevrel Phase Surface

In this work, we examine the Mg-ion desolvation and intercalation process at the Chevrel phase Mo6S8 cathode surface from first principles. It is reported that in electrolytes based on chlorides in tetrahydrofuran (THF), Mg2+ is strongly coordinated by the counterion Cl– and can form singly charged MgCl+ and Mg2Cl3+ species in solution. During cell discharge, intercalation of Mg into the Chevrel phase requires breaking the strong, ionic Mg–Cl bond. Our simulation results indicate that the stripping of Cl– is facilitated by the existence of another cationic species, Mo on the Chevrel phase surface. Once Mg is intercalated, it leaves the counterion, Cl–, on the surface, bound to Mo. It is found that the chlorinated surface presents higher activation barriers to further intercalate Mg. Instead, the chlorinated surface continues to interact with incoming MgCl+ species and form various MgCly surface adsorbates. With certain energy costs, the neutral MgCl2 unit may be released from these surface adsorbates to r.
The Efficacy of Short-Duration Polyethylene Glycol plus Electrolytes for Improving Bowel Preparation of Colonoscopy in Patients with Chronic Constipation

Materials and Methods This multicenter retrospective study was conducted from September 2019 to September 2020 at 5 related institutions among patients ≥ 20 years old diagnosed with chronic constipation whose previous colonoscopic BP had had a fair or poor Aronchick score. Two or four sachets of PEG+E (13.7 or 27.4 g/day) were prescribed for 1 week before colonoscopy. We analyzed the rate of improvement in BP, effect-related factors, spontaneous bowel movements (SBMs), stool consistency, improvement of constipation symptoms, and adverse events. Results We evaluated 106 cases (56 males) with an average age of 69.5 ± 9.4 years old (≤74 years old: 68 cases, ≥75 years old: 38 cases). The improvement rate of BP was 72.6%, and the insertion time and pain score also improved. A performance status of 1 or 2 was associated with poor BP. SBMs (times/week) increased from 4.0 ± 1.9 to 6.1 ± 2.6 (p < 0.001). The overall improvement rates of SBMs, stool consistency, symptoms of constipation, and rate of adverse events were 58.5%, 90.6%, 59.4%, and 6.6%, respectively, showing no significant differences with regard to age or gender. Conclusions Short-duration PEG+E was effective for improving poor BP and chronic constipation.
Spontaneous Activity Induced by Gaussian Noise in the Network-Organized FitzHugh-Nagumo Model

In this paper, we show some dynamical and biological mechanisms of the short-term memory (the fixed point attractor) through the toggle switch in the FitzHugh-Nagumo model (FN). Firstly, we obtain the bistable conditions, show the effect of Gaussian noise on the toggle switch, and explain the short-term memory's switch mechanism by mean first passage time (MFPT). Then, we obtain a Fokker-Planck equation and illustrate the meaning of the monostable and bistable state in the short-term memory. Furthermore, we study the toggle switch under the interaction of network and noise. Meanwhile, we show that network structure and noise play a vital role in the toggle switch based on network mean first passage time (NMFPT). And we illustrate that the modest clustering coefficient and noise are necessary to maintain memories. Finally, the numerical simulation shows that the analytical results agree with it.
Investigations on the growth of manifold morphologies and optical properties of ZnO nanostructures grown by radio frequency magnetron sputtering

The growth of ZnO nanostructures under various combinations of argon and oxygen pressures by radio frequency magnetron sputtering has been reported. The anisotropic transformation of nanostructures from the vertical standing nanorods to self branched lateral nanowires has been observed due to the change in the migration length of the adatoms owing to the deposition pressure and temperature. A dominant (002) reflection having narrow full width at half maximum of the vertical standing nanorods depicts the preferential orientation along c-axis of wurtzite ZnO with high crystalline nature. It is further substantiated by a sharp E2high phonon mode of ZnO nanorods at 437.2 cm−1. A broad green emission at 2.28 eV pertaining to oxygen vacancies that quenches with increasing the oxygen pressure due to the compensation of oxygen vacancies while zinc vacancy mediated emission at 3.01 eV is enhanced.
Overexpression of P4HA1 Is Correlated with Poor Survival and Immune Infiltrates in Lung Adenocarcinoma

Lung adenocarcinoma (LUAD) is a major pathological type of lung cancer. Understanding the mechanism of LUAD at the molecular level is important for a clinical decision. In this study, we use bioinformatic analysis to explore the prognostic value of P4HA1 in lung adenocarcinoma (LUAD) and the relationship with prognosis and tumor-infiltrating immune cells (TIICs). The results showed that the expression of P4HA1 was significantly higher in tumor tissues than in normal tissues for LUAD patients. Upregulated P4HA1 was related to stage and T classification. Kaplan-Meier analysis indicated that upregulation of P4HA1 was significantly related to worse overall survival (OS). Univariate and multivariate Cox analysis indicated P4HA1 remained to be an independent prognostic factor. GSEA showed that several cancer-related and immune-related signaling pathways exhibited prominently differential enrichment in P4HA1-high expression phenotype. In addition, the expression of P4HA1 was significantly correlated with proportion of several TIICs, particularly B cells and CD4+ T cells. In conclusion, our study confirmed that P4HA1 is a promising biomarker of poor prognosis and relates to immune infiltrates in LUAD.
Salmonella

Handling or coming into contact with animals such as amphibians, reptiles and birds is another way salmonella bacteria is spread to humans. These animals also leave behind the bacteria that can potentially infect humans who clean their aquariums or terrariums. The infectious bacteria can be found on healthy animals and doesn’t usually make the animals sick. It’s best to be cautious. Thoroughly wash your hands after handling these animals. Proper handling of animals and their living spaces will significantly reduce your chance of becoming infected with salmonella.
Novel Fibers Prepared from Cellulose in NaOH/Urea Aqueous Solution

Novel regenerated cellulose fibers have been successfully spun from the cellulose dope in NaOH/urea aqueous solution, which could rapidly dissolve cellulose. The fibers possess circular cross-sections as well as relatively high molecular weight, and a crystallinity index with cellulose II family crystal structure, leading to good mechanical properties. This technology is simple, cheap, and environmentally friendly, promising to substitute for viscose rayon production having hazardous byproducts.
Impact of Organic Production Practices on Soil Quality Indicators

The impact of organic production practices on soil quality indicators, for selected farms in Nebraska and North Dakota, were evaluated to better understand their effects on soil quality and sustainability. Conventional production practices were the standard to which the effects of organic production were compared. Five organic and conventional farms, matched by soil type, were chosen for the study. Soil properties recognized as basic soil quality indicators were measured on each farm at depths of 0 to 7.6 and 0 to 30.5 cm. Averaged across locations, there was 22% more organic C (12 571 kg ha -1 ) and 20% more total N (970 kg ha -1 ) on organic farms than conventional farms in the surface 30.5 cm. At four of five locations, organic farms had soil pH closer to neutral, lower bulk density, and higher available-water holding capadty, microbial biomass C and N, and soil respiration as compared with conventional farms. Nutrient levels above crop needs were observed in both organic and conventional farms indicating the potential for negative environmental impacts. Despite this, organic farms often had more potentially mineralizable N (anaerobic incubation) relative to NO 3 -N in the surface 30.5 cm. For conditions of this study, the capacity of organic production practices to improve soil quality was mainly due to use of more diverse crop sequences, application of organic amendments, and less frequent tillage.
Application of NSSC pulping to sugarcane bagasse

The NSSC pulping process was investigated to produce pulp from bagasse for corrugating board manufacture. The chemical contents including cellulose, lignin, ash, and extractives soluble in alcohol-acetone measured 55.75, 20.5, 1.85, and 3.25, respectively. The average fiber length, fiber diameter, lumen width, and cell wall thickness of bagasse were 1.59 mm, 20.96, 9.72, and 5.64 μm, respectively. The optimum conditions, with a yield of 74.95%, were achieved using 20 percent chemicals on the basis of sodium oxide, cooking temperature of 170 °C, and cooking time of 30 minutes. Pulp was refined to freeness 345 and 433 mL CSF according to Canadian standards. 127 g m-2 handsheets from both pulps were made and strength properties measured. Statistical analysis of results indicated that paper derived from freeness 345 and 433 mL CSF had better strength properties in all indices in comparison with NSSC pulp from hardwoods produced at Mazandaran Pulp and Paper factory, Iran.
Sulfate-reducing Bacteria and Their Activities in Oil Production

This paper presents an overview of the microbiology of sulfate-reducing bacteria (SRB) and their detrimental effects in oil technology and summarizes a study on SRB in an oil field. SRB are a group of specialized microorganisms that occur in aqueous environments in the absence of oxygen. The main nutrients for SRB are simple organic acids and molecular hydrogen (H//2) from decomposing natural organic matter. The nutrients are oxidized, with sulfate being reduced to sulfide (hydrogen sulfide, H//2S). The formed H//2S is the principal agent in the disastrous effects caused by SRB. It contaminates gas and stored oil, precipitates ferrous sulfide that plugs injection wells, and promotes corrosion of iron and steel in the absence of oxygen (anaerobic corrosion). Another principal mechanism by which SRB are involved in corrosion is their ability to depolarize iron surfaces by consumption of cathodically formed hydrogen.
Mesomorphic phase transitions of tetraphenylporphyrins with four long aliphatic chains

Abstract Studies of 5,10,15,20-tetrakis(4-n-alkylphenyl)porphyrins revealed that the homologues with longer alkyl chains than hexyl were mesomorphic, in contrast to the non-mesomorphic alkoxy derivatives. Metal complexes (Co, Ni, Cu, Zn, and Pd) of the dodecyl derivative were also shown to exhibit mesophases. These mesophases were assigned as discotic lamellar (DL) phases by X-ray diffraction studies.
Dithienylthienothiadiazole-based organic dye containing two cyanoacrylic acid anchoring units for dye-sensitized solar cells

A new dithienylthienothiadiazole-based organic dye (D) was synthesized by a seven-step synthetic route for use as a sensitizer in dye sensitized solar cells (DSSCs). The dye contains a dithienylthienothiadiazole central unit and two cyanoacrylic acid anchoring side groups. Optical and electrochemical properties of D were evaluated. In addition, density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were carried out. A favorable electronic excitation from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) indicated that the dye can be used as a sensitizer for DSSC applications. The photovoltaic properties of laboratory scale optimized DSSCs sensitized with D showed a power conversion efficiency (PCE) of 4.22%, which was further improved to 5.47% upon the addition of chenodeoxylic acid (CDCA) as a coadsorbant.
Modeling Hydrophobic Effects at different lengthscales

MODELING HYDROPHOBIC EFFECTS AT DIFFERENT LENTHSCALES By Jihang Wang, Ph.D A dissertation submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy at Virginia Commonwealth University. Virginia Commonwealth University, 2010. Major Director: Alenka Luzar Ph.D, Professor, Department of Chemistry Understanding hydrophobic effects at different length scales is relevant to many complex and poorly understood everyday phenomena in materials science and biology. In this thesis, a variety of theory/computational methods in statistical physics and statistical mechanics are used to address three separated, but interconnected problems: (1) How solvation free energy scales with a partical size that is charged? This problem has never been attempted to solve before despite its immense importance in colloidal and protein solutions (J. Wang, D. Bratko, K. Leung and A. Luzar, Hydrophobic hydration at different length-scales: manipulating the crossover by charges, to be submitted to J. Stat. Phys. (Special issue on Water and Associated Liquids)); (2) Can onset to capillary evaporation, seen in some protein complexes with large hydrophobic areas be predicted in a simple way? A simple coarse-grained model of water/protein system, which is developed here shows the conditions for wet
Clinical Named Entity Recognition from Chinese Electronic Medical Records Based on Deep Learning Pretraining

Background Clinical named entity recognition is the basic task of mining electronic medical records text, which are with some challenges containing the language features of Chinese electronic medical records text with many compound entities, serious missing sentence components, and unclear entity boundary. Moreover, the corpus of Chinese electronic medical records is difficult to obtain. Methods Aiming at these characteristics of Chinese electronic medical records, this study proposed a Chinese clinical entity recognition model based on deep learning pretraining. The model used word embedding from domain corpus and fine-tuning of entity recognition model pretrained by relevant corpus. Then BiLSTM and Transformer are, respectively, used as feature extractors to identify four types of clinical entities including diseases, symptoms, drugs, and operations from the text of Chinese electronic medical records. Results 75.06% Macro-P, 76.40% Macro-R, and 75.72% Macro-F1 aiming at test dataset could be achieved. These experiments show that the Chinese clinical entity recognition model based on deep learning pretraining can effectively improve the recognition effect. Conclusions These experiments show that the proposed Chinese clinical entity recognition model based on deep learning pretraining can effectively improve the recognition performance.
Role of gut microbiota in metabolic syndrome: a review of recent evidence

Abstract The metabolic syndrome is a complex entity comprised of multiple cardiovascular risk factors grouped in a single individual, contributing to an increased rate of cardiovascular events which goes beyond what would be expected given the impact of each individual risk factor. It is a multifactorial condition whose complete pathogenesis is not yet fully understood. Several studies have shown that not only the intestinal microbiota and dysbiosis may play a role in its pathogenesis, but also that modulating said microbiota may play a role in treating or at least ameliorating the metabolic syndrome. The purpose of this article is to review some of the most recent evidence linking the gut microbiome and the metabolic syndrome to help further understand this relationship and try to identify further research directions.