Miracle-dz/UniFAR-FTUs huggingface dataset:
Effect of Anneal Conditions on Electrical Properties of Mn-Doped (Na0.85K0.15)0.5Bi0.5TiO3 Thin Films Prepared by Sol–Gel Method

Mn-doped (Na0.85K0.15)0.5Bi0. 5TiO3 (NKBT-Mn) thin films were fabricated on Pt(111)/Ti/SiO2/Si substrates via an aqueous sol–gel method and annealed at different temperatures from 550° to 800°C. Two different crystallization processes, i.e., single crystallization and multiple crystallizations, were used. The structures of the films were analyzed using X-ray diffraction, which shows that the NKBT-Mn thin film prepared by multiple crystallizations crystallize into the pure perovskite phase, while pyrochlore phase formed in the film prepared by the single crystallization. Ferroelectric and dielectric properties of NKBT-Mn thin films are quite dependent on the anneal temperature. The Pr value was a maximum for the 700oC-annealed thin film and decreased with both decreasing and increasing anneal temperature. The NKBT-Mn thin film annealed at 700°C had the largest ɛr of 426 and the lowest tan δ of 0.061. At the same time, the temperature-dependent ferroelectric property was also investigated from room temperature to −150°C. It is found that Pr of the film sample increases as temperature decreases, which can be well explained by a temperature-dependent charged carriers–domain wall interaction. Current density measurement indicates that the change in morphology with increasing anneal temperature and the volatility of Bi and Na/K at high temperature may responsible for the change in leakage current density and the NKBT-Mn thin film annealed at 700°C has the lowest leakage current of 7.6 × 10−5 A/cm2.
Evolution of Concise and Flexible Synthetic Strategies for Trichostatic Acid and the Potent Histone Deacetylase Inhibitor Trichostatin A

(R)-(+)-Trichostatic acid and (R)-(+)-trichostatin A (TSA) are natural products that have attracted considerable attention in the field of epigenetic therapies. TSA in particular is a naturally occurring hydroxamic acid having potent activity as a histone deacetylase inhibitor (HDACi) and having significant potential for treatment of a myriad of genetically based diseases. Development of TSA and other trichostatic acid derivatives into useful small-molecule therapies has been hindered by the low natural abundance and high cost associated with these compounds. We report herein our collective efforts towards the development of concise and scalable routes for the synthesis of trichostatic acid and TSA in both racemic and enantioenriched forms. Three independent synthetic pathways were developed with varying degrees of efficiency and convergency. In the first synthesis, the key step was a vinylogous Horner-Wadsworth-Emmons condensation. A Marshall propargylation reaction was used as the key step in the second synthesis, and Pd-catalyzed a-alkenylation of a ketone zinc enolate by using various functionalized alkenyl or dienyl halides was developed for the third synthesis. The second pathway proved to be readily amenable to an enantioselective modification, and both the second and third pathways were straightforwardly adapted for the facile preparation of new analogues of trichostatic acid and TSA.
Combined effects of nisin, lactic acid and modified atmosphere packaging on the survival of Listeria monocytogenes in raw ground pork

Summary The individual and combined antilisterial efficiency of nisin, lactic acid and modified atmosphere packaging (MAP) was investigated. Raw ground pork was inoculated with a strain of Listeria monocytogenes and samples were distributed into twelve lots. Half of the lots were stored aerobically and the other six lots were packaged using the MAP. A different combination of nisin (N) and/or lactic acid (LA) was added to each lot (300 ppm N, 500 ppm N; 2% LA; 300 ppm N and 2% LA; 500 ppm N and 2% LA). All samples were stored at 4 °C for 21 days (samples with MAP) or 7 days (samples stored aerobically). The inactivation of L. monocytogenes in samples stored aerobically was attained mainly with the combination of 500 ppm N + LA; however, in samples with MAP, the L. monocytogenes population decreased 3.45 log with the addition of LA, and the combination N + LA increased the inactivation other 0.5 log.
Monitoring protein precipitates by in-house X-ray powder diffraction

Powder diffraction from protein powders using in-house diffractometers is an effective tool for identification and monitoring of protein crystal forms and artifacts. As an alternative to conventional powder diffractometers a single crystal diffractometer equipped with an X-ray micro-source can be used to collect powder patterns from 1 µl samples. Using a small-angle X-ray scattering (SAXS) camera it is possible to collect data within minutes. A streamlined program has been developed for the calculation of powder patterns from pdb-coordinates, and includes correction for bulk-solvent. A number of such calculated powder patterns from insulin and lysozyme have been included in the powder diffraction database and successfully used for search-match identification. However, the fit could be much improved if peak asymmetry and multiple bulk-solvent corrections were included. When including a large number of protein data sets in the database some problems can be foreseen due to the large number of overlapping peaks in the low-angle region, and small differences in unit cell parameters between pdb-data and powder data. It is suggested that protein entries are supplied with more searchable keywords as protein name, protein type, molecular weight, source organism etc. in order to limit possible hits.
Three approaches for characterizing NOM

Three research approaches to characterize natural organic matter (NOM) are available: (1) a nonperturbing approach, (2) an approach based on isolation-fractionation, and (3) an approach based on calculations. A nonperturbing approach has been used to assess the aromaticity and morphology of NOM. Characterization of isolated fractions has shown that the two main fractions-fulvic and hydrophilic acids-are in some points structurally different. Furthermore, reasonable estimates of several structural features of NOM have been obtained by analytical-constraints calculations. Each approach yields valuable insights into NOM-its source and nature in watersheds, how seasonal variations affect it, and its potential to form disinfection by-products. Each approach also yields insight into the relationship between NOM's structural and compositional properties.
Phase II clinical trial with a second generation, GM-CSF encoding, oncolytic herpesvirus in unresectable metastatic melanoma

9035 Background: OncoVEXGM-CSF is a an oncolytic HSV, encoding GM-CSF . We recently completed a phase II trial involving 50 advanced melanoma patients (stage IIIc and IV) with at least one injection accessible lesion, including by ultrasound. Methods: Patients received a single IT injection of 106 pfu/ml apportioned between 10 or less injectable tumors, followed 3 wks later by 24 or less sequential injections of 108 pfu/ml every 2 wks until clinically significant disease progression, or overall or injectable lesion complete response. Response (RECIST modified to allow progression before response and biopsy of residual masses) and survival were monitored. Results: All 50 pts have been enrolled and are evaluable (Stage IIIc, n=10; IV M1a, n=16; IV M1b, n=4; IV M1c, n=20). A median of 6 injections were administered. Adverse effects were limited and generally involved transient flu-like symptoms. Both injected and uninjected regional and distant disease demonstrated response including clearly documented respo.
ATMOSPHERIC CHEMISTRY OF BENZENE OXIDE/OXEPIN

The atmospheric chemistry of benzene oxide/oxepin, a possible intermediate in the atmospheric oxidation of aromatic hydrocarbons, has been investigated in a large volume photoreactor at 298 K and atmospheric pressure using in situ FTIR spectroscopy for the analysis. Rate coefficients of (10.0±0.4)×10 -11 and (9.2±0.3)×10 -12 cm 3 molecule -1 s -1 have been determined for the reaction of benzene oxide/oxepin with OH and NO 3 radicals, respectively. Reaction with OH radicals produces almost exclusively the (E,Z)- and (E,E)-isomers of hexa-2,4-dienedial, whereas reaction with NO 3 produces (Z,Z)-hexa-2,4-dienedial and unidentified organic nitrates. Phenol has been observed as a major product of the thermal decomposition, visible and UV photolysis of benzene oxide/oxepin. The results are discussed in conjunction with the oxidation mechanisms of aromatic hydrocarbons. The major atmospheric sinks of benzene oxide/oxepin will be reaction with OH radicals and photolysis and, under smog chamber conditions with high NO 2 concentrations, also reaction with NO 3 .
Avaliação das características físico-químicas e microbiológicas dos componentes fibrosos obtidos da moagem úmida de grãos de milho

As fibras são materiais não digeríveis pelo organismo humano e insolúveis em condições específicas. A fibra do milho tem sido utilizada como componente alternativo para enriquecer produtos alimentícios destinados ao consumo humano, com o intuito de agregar valor a esse coproduto. No presente estudo foram determinadas as características químicas e as frações componentes de fibras de milho, extraídas por moagem úmida, em laboratório (FLab), e moagem semiúmida, em processo industrial (FInd); neste último produto foi realizada análise microbiológica. A composição das fibras diferiu estatisticamente entre ambas as amostras (p < 0,05) quanto aos teores de umidade, cinzas, lipídeos, proteínas, fibra alimentar insolúvel, fibra em detergente neutro (FDN), fibra em detergente ácido (FDA), celulose e lignina. A amostra FInd demonstrou parâmetros microbiológicos em conformidade com as especificações adequadas para o consumo. As fibras de milho estudadas podem contribuir efetivamente para o aumento do aporte de fibras na dieta alimentar. Em vista da fibra obtida pelo FInd ter demonstrado parâmetros microbiológicos em conformidade com as especificações para alimentos, esse componente poderá ser incorporado na formulação de produtos alimentícios.
Moisture induced surface polarization in a poly(4-vinyl phenol) dielectric in an organic thin-film transistor

Surface polarization in a poly(4-vinyl phenol) (PVP) dielectric induced by water molecules has been qualitatively investigated in pentacene thin-film transistors. The magnitudes of drain currents from devices with PVP dielectrics subject to specific surface treatments increased with humidity, whereas the opposite responses were observed from device with SiO2 dielectrics. The increase in drain current is attributed to the accumulation of extra charge carriers induced by the surface polarization in addition to that by the vertical electric field. Such polarization effects should be carefully considered in characterizing organic and polymer thin-film transistors, particularly those with polymeric gate insulators.
Preparation of Magnetic Biomass-based Solid Acid Catalyst and Effective Catalytic Conversion of Cellulose into High Yields of Reducing Sugar

Using response surface method to determine the optimal technological conditions of biomass-based precursor preparation, magnetic Fe3O4 particles were loaded on the surface and internal channel of biomass-based precursor to prepare a magnetic biomass-based solid acid catalyst using the sol-gel method. To investigate the performance of the magnetic catalyst, it was used to hydrolyze cellulose into reducing sugar, whose structure was characterized by infrared spectrum analysis. The optimum process conditions of biomass-based precursor preparation was obtained by quadratic regression model as a carbonization temperature of 549 °C, carbonization time of 13 h, sulfonating temperature of 121 °C, and sulfonating time of 6 h. Using the biomass-based solid acid catalyst to hydrolyze cellulose, a reducing sugar yield of 57.36% was obtained. Compared with the traditional solid acid catalysts, the total reducing sugar yield was increased by 65%. The infrared spectrum analysis showed that magnetic Fe3O4 particles were combined successfully with biomass-based precursor. This magnetic biomass-based solid acid catalyst has a carbon structure layer of vermicular disorder and possesses high stability.
Molecular structure and hydrophobic solvation thermodynamics at an octane–water interface

We present results from atomically detailed molecular dynamics simulation of an octane–water liquid–liquid interface. We specifically focus on water structure, orientation, coordination numbers, and hydrogen bonding at the interface. In addition, we probe the interface through insertions of different nonpolar solutes at various locations in the system. Several interesting details of the interface emerge from our calculations. We find that the number density profiles of both water and octane vary monotonically through the interface in a sigmoidal fashion over approximately 1 nm 1-99 interfacial width. Interestingly, the overall heavy-atom density profile shows a distinct minimum in the interfacial region that reflects the hydrophobic nature of the hydration at the octane–water interface. Furthermore, calculations of excess chemical potentials of attractive Lennard-Jones and purely repulsive hydrophobic solutes display an interfacial minimum, indicating the relative ease of cavity formation at the interface.
Atoms in molecules : a quantum theory

List of symbols 1. Atoms in chemistry 2. Atoms and the topology of the charge desnity 3. Molecular structure and its change 4. Mathematical models of structural change 5. The quantum atom 6. The mechanics of an atom in a molecule 7. Chemical models and the Laplacian of the charge density 8. The action principle for a quantunm subsystem Appendix - Tables of data Index
Mercaptopyridine-substituted indium, zinc, and metal-free phthalocyanines: nonlinear optical studies in solution and on polymer matrices

In this article, the nonlinear optical characterizations and optical limiting properties of metal-free (2), zinc (3), and indium (4) tetra 4-(2-mercaptopyridine) phthalocyanines are discussed. Nonlinear optical properties of the samples were evaluated using Z-scan at 532 nm and 10 ns pulse in CHCl3, and doped on poly(bisphenol A carbonate) (PBC) thin films. Thin films for 2, 3, and 4 are represented as 2-PBC, 3-PBC, and 4-PBC, respectively. We observed two-photon absorption (2PA) and strong reverse saturable absorption as the dominant mechanisms at nanosecond laser excitation in solution and thin films. By virtue of the magnitude of absorption coefficients and other nonlinear optical parameters estimated in this work, sample 4 was found to exhibit strongest nonlinear optical properties followed by 3, while 2 is the weakest nonlinear absorber of the studied samples. Large third-order susceptibility (1.46 × 10−9 esu and 7.74 × 10−10 esu) and hyperpolarizability (2.13 × 10−28 and 8.37 × 10−29 esu) were estimated for 4-PBC and 3-PBC, respectively. Our studies show that these molecules are suitable candidates for practical passive optical limiters. Graphical abstract
Interfacial lattice-strain effects on improving the overall performance of micro-solid oxide fuel cells

Interfacial lattice-strain, typically capable of altering the energy states of electrical carriers associated with hetero-interfaces, has shown unprecedented efficiency for improving the performance of a variety of real-life devices involving heterostructure crystals, including fuel cells and batteries. In this review, we overview recent findings on interfacial lattice-strain effects on improving ionic conductivity, oxygen vacancy formation, and surface oxygen exchange kinetics at cathodes of micro-solid oxide fuel cells. Our review seeks to provide evidence of interfacial strain effects on the overall performance of solid oxide fuel cells, highlight the fundamental and technological relevance, and provide insightful guidelines to enable the operation of micro-solid oxide fuel cells at lower temperatures more efficiently by tailoring the lattice-strain.
Effect of CuCl2 on hydrothermal crystallization of calcium sulfate whiskers prepared from FGD gypsum

Using purified flue‐gas desulfurization (FGD) gypsum as raw material, effects of CuCl2 on crystal morphology, phase structure, aspect ratio and crystallization of hydrothermal products prepared via hydrothermal crystallization in H2SO4‐H2O solutions were investigated. The results show that dosage of CuCl2 has a significant effect on the morphology, aspect ratio and crystallization of calcium sulfate whiskers (CSWs), but no effect on their phase transformation. At a dosage of 15 g CuCl2/kg FGD gypsum, the produced calcium sulfate whiskers had diameters ranging from 1 to 3 μm with average aspect ratio greater than 200. Transmission electron diffraction patterns and highly magnified surface morphology of CSWs were found different from those of self‐assembly crystals. Compared to self‐assembly crystals, the produced CSWs showed a single crystal structure and their surface was very smooth.
Handbook of chemical risk assessment : health hazards to humans, plants, and animals

VOLUME 1 - Metals Cadmium Chromium Copper Lead Mercury Nickel Silver Tin Zinc VOLUME 2 - Organics Acrolein Atrazine Carbofluran Chlordane Chlorpyrifos Cyanide Diazinon Diflubenzuron Dioxins Famphur Fenvalerate Mirex Paraquat Pentachlorophenol Polychlorinated Biphenyls Polycyclic Aromatic Hydrocarbons Sodium Monofluoroacetate Toxaphane VOLUME 3 - Metaloids, Radiation, Index Arsenic Boron Molybdenum Selenium Radiation Index
Einfluss DNA-bindender Proteine auf die Hybridisierungsdynamik diagnostischer DNA-Mikroarrays

In der vorliegenden Arbeit wurde versucht, die Hybridisierungsdauer bei DNAMikroarrayexperimenten durch einen biochemischen Ansatz zu verringern. Dabei wurden Arrays mit Poly-L-Lysin beschichteten Glasobjekttragern zur SNP-Detektion im β-Lactamasegen verwendet. Durch den Zusatz des Tumorsupressorproteins p53 sollte die Hybridisierung komplementarer Sonde und Probe beschleunigt werden. Von diesem Protein ist u.a bekannt, das es einen Effekt auf die Hybridisierungskinetik von DNA-Einzelstrange in vivo und in vitro besitzt. Zur Kontrolle und Optimierung dieser p53-Aktivitat wurden Hybridisierungsversuche mit fluoreszenzmarkiertem PCR-Produkt und einzelstrangigen Oligonukleotide durchgefuhrt. Der Nachweis von DNA-Einzel- bzw. Doppelstrangen erfolgte uber deren unterschiedliches Laufverhalten in Acrylamidgelen (Band shift assay). Die Hybridisierungskinetik beider Ansatze konnte durch den Einsatz von p53 beschleunigt werden. Die in den Band shift Experimenten ermittelten Reaktionsbedingungen wurden nachfolgend auf Mikroarray-Versuche ubertragen. Auch fur dieses heterogene System mit festphasengebundener Sonden-DNA konnte eine Verkurzung der Hybridisierungsdauer mit p53 gezeigt werden. Bereits nach 30-minutiger Inkubation wurden deutliche Hybridisierungssignale nachgewiesen. Gegenuber Hybridisierungsversuchen mit reinem Puffer, ist dies ein deutlicher Zeitgewinn. Um den Bedarf an p53 nachfolgender Arrayexperimente decken zu konnen, wurden initiale Klonierungs- und Expressionsversuche in E.coli durchgefuhrt. In this work the hybridization time of DNA-microarrayexperiments should be decreased by a biochemical approach. Therefore poly-L-lysine coated glass-slides for SNP-detection in the β-lactamasegene were used. Accelerated hybridization of DNA-probe with target should be achieved by the addition of the tumor supressor protein p53. This protein is known to have an effect on the hybridization kinetics of DNA-single strands in vivo and in vitro. To verify the p53-activity hybridization experiments with fluorescence labeled PCRproduct and single stranded oligonucleotides were performed. DNA-single and double strands were detected by their different migration in polyacrylamide gels (band shift assay). The hybridization kinetics for both approaches was accelerated by the use of p53. The experimental conditions of band shift experiments were transfered to microarray tests. The reduction of hybridization with p53 could also be shown in this heterogenous system with bound probe-DNA. Even after 30 min of incubation a clear hybridization signal could be detected. This was a clear shortening compared to attempts with pure buffer. To assure a continous supply of p53 for coming array experiments initial cloning and expression experiments in E.coli were performed.
Infrared Absorption Probing of the Cl + C3H6 Reaction: Rate Coefficients for HCl Production between 290 and 800 K

The reaction of Cl with propylene, C3H6, has been investigated as a function of temperature (293−800 K) and pressure (3−10 Torr) using the laser photolysis/infrared long-path absorption (LP/IRLPA) technique. The measured rate coefficient for HCl production is well-described by a simple Arrhenius expression (4.9 ± 0.5) × 10-11 exp[−(90 ± 50)/T] cm3 molecule-1 s-1 (all error estimates ± 2σ). At T ≤ 400 K biexponential time behavior of the HCl production is observed, arising from excited C3H6Cl adduct dissociation, but at higher temperature single-exponential behavior is seen. Comparison of measurements in CO2 buffer, where HCl vibrational relaxation is rapid, and in Ar buffer allows extraction of the HCl(v=1) + C3H6 vibrational relaxation rate and the fraction of vibrationally excited HCl produced in the reaction. The measured rate coefficient for HCl(v=1) vibrational relaxation by C3H6 is (3.7 ± 0.7) × 10-12 cm3 molecule-1 s-1, and the fraction of vibrationally excited HCl produced in the reaction is 0.48 .
Disordered local moment state of magnetic transition metals: a self-consistent KKR CPA calculation

The authors perform self-consistent KKR CPA calculations for the disordered local moment (DLM) state of Fe, Co, Ni and Cr at different temperatures. The DLM state is a model for the metals above their Curie temperatures, in the paramagnetic state. They find the dependence of the local magnetic moment on temperature and determine the Stoner temperature. For Fe, they obtain the magnitude of the local moment above the Curie temperature to be about 85% of the ground-state value, whereas for Co and Ni it is about 50% of the ground-state value. For Cr they find that no self-consistent local magnetic moment exists in this DLM state. With slightly increased lattice spacing the sizes of the local moments are found to increase for both Fe and Ni.
A model for ion-irradiation induced hydrogen loss from organic materials

In the study of interfacial diffusion processes in polymer light-emitting diodes, the use of high-energy ion-scattering techniques can be of great value due to the possibility of quantitative elemental depth profiling. However, ion irradiation of polymers is known to cause various degradation effects, including the loss of hydrogen. Since the hydrogen loss determines the accuracy of depth profiling, it is an interesting subject for study in order to define experimental conditions in which the degradation is suppressed. The loss of hydrogen from porphyrins (organic solar cells) has been measured by means of elastic recoil detection analysis with 2, 4, and 7.6 MeV He+ beams. A theoretical model is proposed in which the hydrogen loss is described through the formation and recombination of free hydrogen radicals. A distinct difference is introduced between direct recombination processes and the diffusion of radicals out of the ion track.
Energy Conservation and Storage Systems

In response to increasing electrical energy costs and the desire for better lad management, thermal storage technology has recently been developed. Storage of thermal energy in the form of sensible and latent heat has become an important aspect of energy management with the emphasis on efficient use and conservation of the waste heat and solar energy in industry and buildings. Thermal storage has been characterized as a kind of thermal battery.