Miracle-dz/UniFAR-FTUs huggingface dataset:
Docetaxel‐Loaded Nanoparticles of Dendritic Amphiphilic Block Copolymer H40‐PLA‐b‐TPGS for Cancer Treatment

A dendritic amphiphilic block copolymer H40‐poly(d,l‐lactide)‐block‐d‐α‐tocopheryl polyethylene glycol 1000 succinate (H40‐PLA‐b‐TPGS) is synthesized, which is then employed to develop a system of nanoparticles (NPs) loaded with docetaxel (DTX) as a model drug for cancer treatment due to its higher drug‐loading content and drug encapsulation efficiency, smaller particle size, faster drug release, and higher cellular uptake in comparison to the linear PLA polymer NPs and PLA‐b‐TPGS copolymer NPs. The drug‐loaded NPs are prepared by a modified nanoprecipitation method and characterized in terms of size and size distribution, surface morphology, drug release profile, and physical state of DTX. Cellular uptake of coumarin 6‐loaded NPs by MCF‐7 cancer cells is determined by flow cytometry and confocal laser scanning microscopy. The antitumor efficacy of the drug‐loaded NPs is investigated in vitro by MTT assay and in vivo by xenograft tumor model. The 72 h IC50 of the drug formulated in the PLA, PLA‐b‐TPGS, and H40‐PLA‐b‐TPGS NPs is found to be, 1.5 ± 0.3, 0.9 ± 0.1, and 0.15 ± 0.06 μg mL−1, which are 7.3, 12.2, and 73.3‐fold effective than 11.0 ± 1.2 μg mL−1 for Taxotere, respectively. Such advantages are further confirmed by the measurement of the tumor size and weight.
Electronic structure of tin oxides: High‐resolution study of XPS and Auger spectra

High-resolution core and valence band photoemission as well as photoinduced Auger spectra of metallic Sn, polycrystalline SnO and SnO2 ((110) natural single-crystal cassiterite and polycrystalline) samples were measured in order to give information on local electronic and geometric structures around the core-ionized atoms and far providing data for facilitating quantitative analysis of systems containing these species, The SnO surfaces were obtained without the use of ion sputtering by using a special preparation procedure based on in vacuo surface scraping, The respective experimental valence land spectra could be utilized in quantitative analysis of layered tin oxide structures. Valence band spectral shapes are compared to spectra calculated by using a cluster-type (DV-X alpha) MO model. From the Sn Auger parameter measurements, using a simple electrostatic model, the similarity of the initial-state effects for the two oxides was deduced, while the oxygen Auger parameter values indicated large polarizability and the respective final-state hole-hole repulsion energies were determined.
Limiting photovoltaic efficiency under new ASTM International G173‐based reference spectra

Efficiency limits upon photovoltaic energy conversion are re‐evaluated under the new ASTM International G173‐based reference spectra. Peak terrestrial efficiency for a single‐junction device increases to 33.8% under the new air mass 1.5G spectrum, whereas overall and time‐symmetric limits increase to 74.0% and 68.0%, respectively. Copyright © 2011 John Wiley & Sons, Ltd.
Chemical composition of essential oil of Calendula officinalis L. (pot marigold)

The essential oil of Calendula officinalis L. was obtained in low yield (0.3 %) by steam distillation with cohobation from flowers and whole plants. Sixty-six components were identified by GC-MS, mainly sesquiterpene alcohols: α-cadinol was the main constituent (about 25%). The essential oil from the whole plant differed from that of the flowers by the presence of monoterpene hydrocarbons in addition to the alcohols.
Hydrogen Atom Transfer in Ribonucleotide Reductase (RNR)

The communication between the cysteine, Cys439, at the substrate site and the tyrosyl radical, Tyr122, in ribonucleotide reductase is studied by quantum chemical models at the DFT-B3LYP level. Recent theoretical and experimental studies have indicated that an electron transfer between these sites is highly unlikely. Instead, a model based on the hydrogen atom transfer (HAT) mechanism is investigated. In this mechanism both the proton and electron are moved in each step to avoid a costly charge separation. It is found that the hydrogen atom transfer steps required for communication between Cys439 in R1 and Trp48 in the region of the iron dimer in R2 all have quite low energy barriers. The radical transfer between Tyr731 and Tyr730 has a barrier of 4.9 kcal/mol, while the one between Tyr730 to Cys439 has a barrier of 8.1 kcal/mol. An interesting aspect of these transfers is that the dielectric contribution from the protein is very small, indicating very small charge separations. The radical transfer from Ty.
Design of stirred vessels with gas entrained from free liquid surface

In this review, the literature on surface aerators is critically analysed. In a number of studies, the critical speed for the onset of surface aeration has been correlated with the geometry of the system and the operating conditions. The studies on the rate of surface aeration, gas hold-up, mass transfer coefficients are inadequate for the design and scale-up. A comparison of the available designs, in terms of gas hold-up, and mass transfer coefficient is presented. A mathematical model has been proposed for surface aeration. Guidelines have been given for the selection of impeller configuration and overall design of surface aerators. Suggestions have been made for future studies in this area.
Potential influence of poorly crystalline minerals on soil chemistry in Podzols of southwestern Canada

Concepts of soil chemistry were established, in the main, for agricultural soils with a fine texture and near‐neutral pH. These concepts often need to be modified when considering acidic forest soils. For example, studies conducted in northeastern US forests challenged the idea of a universal positive relationship between base saturation (Bsat), effective cation exchange capacity (CECe) and pH. The objective of this study was to measure soil chemistry variables in Podzols of southwestern Canada and determine their interrelationships as well as the potential influence of surface‐active iron (Fe) and aluminium (Al) species. We measured exchangeable cation concentration in each pedogenic horizon and investigated their relation to pH, soil organic carbon, silt and clay and pyrophosphate‐extractable, oxalate‐extractable and dithionite‐extractable Al and Fe. We found that the chemistry of the forest floor was different from that of the mineral soil because of the limited extent of mixing between the two layers. In the forest floor, biological cycling maintained a large Bsat and large calcium saturation but a low pH. In the subsoil, pH had a positive correlation with Bsat but a negative correlation with CECe. The formation of organo‐mineral complexes between soil organic matter and short‐range order Al and Fe phases could explain the anomalous relationship between pH and CECe. This study provides new insight into mechanisms controlling forest soil chemical properties and should hence contribute to our ability to manage forests for long‐term productivity.
Effect of Compression and Expansion on Instantaneous Heat Transfer in Reciprocating Internal Combustion Engines

Instantaneous heat flux at the surface of a cylinder head in a motored diesel engine has been measured, at various speeds, using a fast-response surface thermocouple. Heat flux during compression was found to be much larger than heat flux during expansion, the maximum heat flux occurred about 8° before top dead centre and there was a significant heat flux even when gas temperature and wall temperature were equal. During expansion, heat flowed from the surface to the gas even though the bulk gas temperature was greater than the surface temperature. These effects are predicted by solutions of the equation of thermal energy and are shown to be related to the volumetric rate of compression or expansion. A simple modification of Annand's equation gives good results and is recommended for general cycle calculations.
Mechanism of Pitting Corrosion of Copper in Supply Waters

AbstractDetailed examination of a large number of copper water tanks and pipes showing pitting corrosion (taken from certaind is districts to which pitting is confined) revealed features that could not be reconciled with the conventiona1 explanation based on the presence of large cathodic areas surrounding small anodic corrosion Sites. A new theory of pitting corrosion of copper is proposed which explains the features observed Pitting arises when a pocket of cuprous chloride forms beneath a porous electrically conducting membrane (usually cuprous oxide). The anodic and cathodic processes occur on the inner andouter surfaces of the memberane. Dissolution of copper occurs by reaction with the anodic product beneath the membrane and deposition of calcium carbonate occurs by reaction of hardness salts in the water with the cathodic product above the membrane.Pockets of cuprous chloride capable of developing into corrosion pits can only form if the potential of the copper rises above 90mV EH during the period .
Incorporation of sodium, chloride and sulfate with calcium carbonate

Calcite and/or aragonite were formed from calcium bicarbonate solutions containing sodium sulfate, sodium chloride and magnesium chloride of various concentrations. Sodium, chloride and sulfate contents of synthetic calcite or aragonite were measured. Sodium and chloride ions are incorporated into aragonitic calcium carbonate more easily than into calcitic calcium carbonate, although sodium and chloride ions in the parent solution favor the formation of calcitic calcium carbonate. On the other hand, sulfate ions are incorporated into calcitic calcium carbonate more easily than into aragonitic calcium carbonate, although sulfate ions in the parent solution favor the formation of aragonitic calcium carbonate. Sodium content of aragonite, which is precipitated from calcium bicarbonate solution containing sodium sulfate, sodium chloride and magnesium chloride, exhibits a maximum value together with sulfate content of aragonite.
Formation of Hydroxysulphate Green Rust 2 as a Single Iron(II-III) Mineral in Microbial Culture

Although GR2(SO4 2-) can be easily formed by abiotic synthesis, the biotic formation of hydroxysulphate as a single iron(II-III) mineral in microbial culture and its characterization was not achieved. This study was carried out to investigate the sole formation of GR2(SO4 2-) during the reduction of γ-FeOOH by a dissimilatory iron-respiring bacterium, Shewanella putrefaciens CIP 8040T. Reduction experiments were performed in a non-buffered medium devoid of organic compounds, with 25 mM of sulphate and with a range of lepidocrocite concentrations with H2 as the electron donor under nongrowth conditions. The resulting biogenic solids, after iron-respiring activity, were characterized by X-ray diffraction (XRD), transmission Mössbauer spectroscopy (TMS) and electron microscopy (SEM and TEM). The sulphate has been identified as the intercalated anion by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). In addition, the structure of this sulphate anion was discussed. Our experimental study demonstrated that, under H2 atmosphere, the biogenic solid was a GR2(SO4 2-), as the sole iron(II-III) bearing mineral, whatever the initial lepidocrocite concentration. The crystals of the biotically formed GR2(SO4 2-) are significantly larger than those observed for GR2(SO4 2-) obtained through abiotic preparation, < 15 μ m diameter as against 0.5–4 μm, respectively.
Fracture cleavage analysis of PVAc latex adhesives: Influence of phenolic additives

Abstract Mode I fracture cleavage testing was conducted on wood bonded with poly(vinyl acetate-co-NMA) latex adhesive containing two types/degrees of cross-linking: (1) cross-linking through AlCl3 catalysis of N-methylolacrylamide (NMA) comonomer; and (2) additional cross-linking using a phenol-formaldehyde resol additive, in addition to AlCl3 catalysis. The formulation lacking the phenolic additive performed well under dry conditions; but it completely failed during testing as a result of accelerated weathering. In contrast, fortification with the phenolic additive provided durability against accelerated weathering. In an effort to understand the effects of accelerated weathering, parallel-plate dynamic mechanical analysis was applied to freestanding neat adhesive films and to wood-bonded films (composites). Accelerated weathering dramatically altered the viscoelastic response of films and composites that lacked the phenolic additive; weathering caused a second, broad and reversible relaxation near 100°C, which might be because of softening of the poly(vinyl alcohol) interfacial agent used during emulsion polymerization. In contrast, samples formulated with the phenolic additive only displayed the typical base-polymer glass transition. Correlation of the fracture testing and the rheological analysis suggests that the phenolic additive promotes adhesive durability by cross-linking the interparticle boundaries, where poly(vinyl alcohol) is believed to reside.
COMPARISON OF METHODOLOGIES FOR NITRATE DETERMINATION IN PLANTS AND SOILS

ABSTRACT Several procedures have been described for the determination of nitrate by biological reduction, cadmium reduction, and salicylic acid electrophilic substitution. However, all are subject to interference by constituents of soil and plants. The aim of this work is to compare the results obtained using these methods with those obtained by ion chromatography. Because most of the interferences to which these methods are subject are due to organic matter, three pretreatments to reduce the presence of organic matter in the sample extracts were compared: 1 – adding activated charcoal; 2 – filtering through a 0.45 μm filter; and 3 – ultra-filtering through a 10 kDa membrane. A method and respective pretreatment were considered acceptable for measurement of nitrate in a particular soil or plant extract if: (i) nitrate added to the extraction medium used (without the soil or the plant material) was quantitatively recovered, and an acceptable reference curve could be established; (ii) between 95% and 105% of the nitrate added to the sample was recovered; and (iii) replicates agreed within 10%. Method recommendation for future analysis was based on: 1 – simplicity; 2 – accuracy; 3 – interferences; 4 – equipment needed; and 5 – cost of analysis. Application of these criteria to the results indicated that the biological reduction of nitrate with nitrate reductase (NR) from E. coli is the most suitable method for nitrate determination in laboratories that are not equipped with an ion chromatograph.
Influence of compost amendment and maize root system on soil CO 2 efflux: A mesocosm approach

Changes of the soil CO 2 efflux in response to compost addition were investigated for 64 days by a mesocosm-style experiment located in a greenhouse. Each mesocosm was divided internally into four equal sectors and then filled with quartz sand or a soil/perlite mixture amended with increasing doses of orange waste compost (corresponding to 0, 18 and 36 t ha -1 ). Planted (with a maize plant grown in the central core space) and unplanted mesocosms allowed to separate basal respiration from the rhizosphere-derived CO 2 efflux. Soil disturbance due to initial physical mixing promoted an extra release of soil organic matter-derived CO 2 thus leading to an overestimation of the heterotrophic flux component: this "tillage effect" lasted for as long as 40 days. It was found that compost addition stimulated soil basal respiration. Whereas soil respiration increased with higher compost rates in soil-plant mesocosms due to the increasing contribution of the rhizosphere-derived CO 2 efflux. The total CO 2 efflux was statistically affected by soil temperature, but not by water content. Care is needed when using quartz sand as a reference substrate for calibrating closed dynamic chamber systems.
Ab-initio study of dynamical properties of two dimensional MoS2 under strain

In this paper, we report the biaxial strain induced modifications in the phonon dispersion curves of monolayer MoS2 using first principles calculations in the framework of density functional perturbation theory. We have used the ultrasoft psedopotentials and the exchange correlation energies have been approximated by the local density approximation. There are significant changes in the phonon dispersion curves under strain. A systematic decrease in the optical phonon modes is observed with strain percentage. The longitudinal and transverse acoustic phonon modes of monolayer MoS2 show linear dependency for both without and with strain cases. However, the out of plane acoustic mode (ZA) which behaves quadratically with wave vector k- turns linear under strain. We have also linked ripple in single layer (SL) MoS2 by ZA mode with strain using shell elasticity theory. The strain induced softening of linear behaviour of ZA mode with strain indicates the absence of rippling under strain. At a very high strain th.
In vitro effects of phlorotannins from Ascophyllum nodosum (brown seaweed) on rumen bacterial populations and fermentation

BACKGROUND: Use of brown algae (seaweed) in ruminant diets is increasing, but the effects of its phlorotannins (PT) on rumen microbial ecology have not been determined. Mixed forage (50:25:25 ground barley silage–alfalfa hay–grass hay) was used as substrate in a batch culture ruminal incubation that included PT extracted from Ascophyllum nodosum, with and without polyethylene glycol. Principal ruminal bacteria were quantified using real-time polymerase chain reaction. RESULTS: At 500 µg mL−1, PT reduced growth of Fibrobacter succinogenes by 78%, 83% and 65% at 6, 12 and 24 h (P < 0.001), Ruminococcus albus at 24 h only (P < 0.01) and did not affect R. flavefaciens. Non-cellulolytic bacteria Selenomonas ruminantium, Ruminobacter amylophilus and Prevotella bryantii were increased (P < 0.001) by PT at 12 and 24 h. Effects of PT on fermentation products (gas production, volatile fatty acid profiles and ammonia accumulation) were consistent with alterations in rumen microbial populations. CONCLUSION: The effects of PT on ruminal bacteria were species-dependent, which suggests that diet may mediate PT effects on animal performance. The variation in sensitivity of ruminal bacteria to PT reflects previously reported effects of condensed tannins from terrestrial plants on microbial populations. Copyright © 2009 Crown in the right of Canada. Published by John Wiley & Sons, Ltd
Freely Receding Evaporating Droplets

The evaporation rate of drops of pure, completely wetting liquids is investigated experimentally and theoretically in the situation where no pinning of the contact line is occurring. It is shown that the observed dynamics is controlled by the volatility of the liquid, as expected, but also by the properties of the wetting film left on the substrate. Contact line instabilities, and nonmonotonic behavior of the receding contact angle may be observed and are accounted for. However, the water still needs further investigations.
THE RATE OF WASHING OF PAPER

Abstract Conservation washing of paper involves the removal of water-soluble materials. In order to study the factors which influence the rate and extent of washing, a model discoloured paper was made in the laboratory by immersing filter paper in a concentrated extract from old mounting board. The washing kinetics of this paper were studied by subjecting samples to various treatments performed for different times, and measuring the visible reflectance of samples. It was discovered that the treated paper became more difficult to wash as it aged and that a residue of the stain remained in the paper even when washed immediately after treatment. This observation may help to explain why stains such as ‘tide-marks’ are difficult to remove. It was demonstrated that increasing the temperature increased both the rate and the extent of washing. Seven different washing processes used in paper conservation were studied to determine the water content of the paper during the processes, and the rate and extent of washing at intervals during a two-hour washing period. Ultraviolet fluorescence revealed the uniformity of washing. The implications for conservation are discussed.
Transient Negative‐Ion States in Alicyclic and Aromatic Fluorocarbon Molecules

The formation of short‐lived (lifetime ∼10−15 − 10− 13 sec) and long‐lived (lifetime ∼10 − 6−10−3 sec) temporary negative‐ion states in 12 cyclic fluorocarbon molecules is studied in the gas phase with monoenergetic electron beams. The long‐lived molecular ions exhibit a systematic increase of autoionization lifetime from 7 μsec for C4F6− possessing 24 vibrational degrees of freedom to 800 μsec for C7F14− having 57 vibrational degrees of freedom. This 100‐fold increase of lifetime with increasing number of degrees of freedom qualitatively conforms to the previous theoretical model describing nondissociative electron attachment in polyatomic molecules. All of the long‐lived ions (C4F6−, C6F6−, C4F8−, C5F8−, C7F8−, C6F10−, and C6F12−) have a maximum attachment cross section at some energy less than 0.05 eV, and the widths of the attachment resonances observed in the beam experiments were instrumental with the exception of C7F14−, whose width at 12 maximum was approximately 0.2 eV. The SF6 scavenger techniq.
Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

A major complication in hybrid QM/MM methods is the treatment of the frontier between the quantum part, describing the reactive region, and the classical part, describing the environment. Two approaches to this problem, the “link atom” method and the “local self-consistent field” (LSCF) formalism, are compared in this paper. For this purpose, the LSCF formalism has been introduced into the CHARMM program. A detailed description of the two approaches is presented. The results of semiempirical calculations of deprotonation enthalpies and proton affinities of propanol and a tripeptide with different treatments of the frontier bond are compared. Particular emphasis is placed on the effect of an external charge. It is shown that the choice of the QM/MM electronic interactions included in the frontier region is of considerable importance in determining the electron distribution of the QM region and the overall energy. The link atom and LSCF methods are generally of similar accuracy if care is taken in the choic.
Compatibility of Li7La3Zr2O12 Solid Electrolyte to All-Solid-State Battery Using Li Metal Anode

Electrochemical properties of Li 7 La 3 Zr z O 12 (LLZ) were investigated to reveal its availability as a solid electrolyte for all-solid-state rechargeable batteries with a Li metal anode. After calcination at 1230°C, a well-sintered LLZ pellet with a garnet-like structure was obtained, and its conductivity was 1.8 × 10 ―4 S cm ―1 at room temperature. The cyclic voltammogram of the Li/LLZ/Li cell showed that the dissolution and deposition reactions of lithium occurred reversibly without any reaction with LLZ. This indicates that a Li metal anode can be applied for an LLZ system. A full cell composed of a LiCoO 2 /LLZ/Li configuration was also operated successfully at expected voltage estimated from the redox potential of Li metal and LiCoO 2 . Simultaneously, an irreversible behavior was observed at the first discharge and charge cycle due to an interfacial problem between LiCoO 2 and LLZ. The discharge capacity of the full cell was 15 μA h cm ―2 . These results reveal that LLZ is available for all-solid-state lithium batteries.