Miracle-dz/UniFAR-FTUs huggingface dataset:
Temperature and Concentration Effects on Li+-Ion Hydration. A Molecular Dynamics Simulation Study

Molecular dynamics simulations of aqueous LiCl solution have been carried out over wide concentration (from 0.1 to 11.4 mol/kg) and temperature (from −30 to 110 °C) ranges. Three different interaction potentials are investigated: the recent Li+−water effective pair potential, derived from ab initio molecular dynamics simulations [Lyubartsev, A. P.; Laasonen, K. ; Laaksonen, A. J. Chem. Phys. 2001, 114, 3120], as well as earlier potentials of Lennard-Jones type with two widely different sets of parameters [Dang, L. X. ; J. Chem. Phys. 1992, 96, 6970 and Heinzinger, K. ; Physica B 1985, 131, 196]. Hydration structure and residence times around Li+ are studied with focus on the still somewhat controversial issue of hydration structure: both tetrahedral and octahedral water coordination have been predicted from the experiments. Besides classical MD simulations, even complementary Car−Parrinello simulations were employed to investigate the stability of a possible six-coordinated hydration shell around lithium.
Synthesis and characterization of crystalline tin oxide nanoparticles

Monodisperse non-aggregated spheroidal nanoparticles of SnO2 cassiterite are prepared through hydrolysis of tin isopropoxide in the presence of acetylacetone and p-toluenesulfonic acid, followed by ageing at 60 °C. The obtained sols remain stable for several months at 4 °C. The nanoparticles have been characterized in the solid state (xerosol) by powder X-ray diffraction, TEM, FTIR, TGA-DTA, and 119Sn MAS and 13C CP-MAS NMR. The mean size of the cassiterite oxide core is about 1–2 nm. These particles do not aggregate in suspension because their surfaces are protected by an hybrid organic–inorganic layer containing acetylacetonate ligands, acetylacetone, p-toluenesulfonates and water.
Influence of substrate partition coefficient on the performance of lipase catalyzed synthesis of citronellyl acetate by alcoholysis

The enzymatic synthesis of selected low molecular weight esters such as acetate esters by direct esterification using acetic acid as acyl donor usually display low yields. The acetic acid changes the polarity of the reaction medium, which in this turn modifies the partitioning of water between the solid phase (enzyme preparation) and the liquid phase (substrate), resulting in its accumulation on the enzyme solid phase. This may reduce the enzyme´s local pH. Therefore, the enzyme active site is modified and the reaction became nearly impossible. Our previous work showed that there is a negative relationship between enzyme activity and substrate partition coefficient (Ps); that is, the higher the substrate partition coefficient the lower the amount of product formed. This work investigated the feasibility of minimizing this inhibition by replacing the esterification reaction for alcoholysis reaction using several acetate esters. This approach enhanced the reaction yields to 46%, which is about 3 times higher than that one obtained in the esterification route.
Stabilization of Oxidic Tailings and Contaminated Soils by Calcium Oxyphosphate Addition: The Case of Montevecchio (Sardinia, Italy)

The effectiveness of an in situ heavy metals fixation technique aimed at converting contaminants to low solubility and low bioavail-ability forms, eliminating the risk posed by oxidic tailings and contaminated soils, was investigated. Calcium oxyphosphate salt (Ca(H2PO4)2·H2O) was used as a stabilizing agent for oxidic tailings and contaminated soils originating from Montevecchio, Sardinia, Italy. Stabilization was effected by mixing the contaminated soil or oxidic tailing sample with calcium oxyphosphate salt at various doses. The effectiveness of stabilization was evaluated by USEPA TCLP standard toxicity testing. Complementary EDTA extraction tests and biological tests using beans Phaseolous vulgaris as plant indicator were carried out. The toxicity of Pb and Cd was reduced below TCLP regulatory limits at calcium oxyphosphate doses higher than 0.7 and 0.2% w/w for soils and tailings, respectively. Lead solubility according to the EDTA test decreased with phosphate dose for both materials tested. Lead u.
Orientation-Selected 95 GHz High-Field ENDOR Spectroscopy of Randomly Oriented Plastoquinone Anion Radicals

Recent improvements of a 3 mm high-field/high-frequency CW EPR/ENDOR spectrometer [O. Burghaus, M. Rohrer, T. Gotzinger, M. Plate, and K. Mobius, Meas. Sci. Technol.3, 765 (1992)] are presented, making it possible for ENDOR measurements to be performed with NMR radiofrequeney fields of more than 2.5 mT (rotating frame) over a frequency range of 40 MHz. Applications of this setup to plastosemiquinone anion radicals are described which serve as a model for the secondary electron acceptor in plant photosystem II. The orientation-selected high-field ENDOR spectra of the plastoquinone anion radicals, recorded at different EPR field positions, are analyzed with the aid of computer simulations. The determination of hyperfine interactions of the radical in a perdeuterated solvent is described. The experiments demonstrate the potential of high-field/high-frequency EPR/ENDOR in structure determination including anisotropic interactions with the environment.
Electrostatically Dissipative Polystyrene Nanocomposites containing Copper Nanowires

A scalable synthesis of copper nanowires by alternating current electrodeposition into porous aluminium oxide was used to produce multigram quantities of 16 nm diameter by >2 μm long nanowires. Polystyrene nanocomposites were prepared by solution processing. The composites containing unpassivated nanowires were non-uniformly dispersed and showed electrical percolation at 2 vol.-% Cu loading, while the composites containing HSC 18 H 37 -passivated nanowires were uniformly dispersed, but remained resistive up to at least 10 vol.-% Cu loading.
Electrochemical and Spectroscopic Characterization of Self-Assembled Monolayers of Ferrocenylalkyl Compounds with Amide Linkages

Short chain ferrocenylalkyl disulfides, where n < 9, with the amide functionality (−OCN) at variable positions were synthesized and self-assembled on vapor-deposited gold. The effects of interchain hydrogen bonding on the stability, packing density, electron transfer rate and the formal potential of these self-assembled monolayers were investigated using cyclic voltammetry and infrared reflection−absorption spectroscopy. Interchain hydrogen bonding appeared to enhance the stability of these monolayers, although the packing densities were lower than that expected for a full monolayer. The electrochemical behavior of coadsorbed monolayers of ferrocenylalkyl disulfides and nonelectroactive unsubstituted alkanethiols was also examined. In these coadsorbed systems, an unexpected negative shift in the formal potential of the ferrocenyl compounds with the amide linkages was observed. This was attributed to disorder arising from the disruption of the hydrogen bonds within the monolayer caused by the alkanethiol “.
Production of Paracheirodon innesi on Different Densities in Recirculating System

The objective of this research was to know production of neon tetra Paracheirodon innesi reared in recirculating system with density 20, 40 and 60 litre -1 . Fish with 1.80 ± 0.04 cm lenghts were cultured in 30 x 20 x 20 cm aquarium in recirculating system, during 28 days. Result of this research showed that density of fish rearing affected survival rate (p 0.05) was observed on body lenght, growth of body lenght and coefficient of varians. Keywords: Density, production, growth, survival rate dan Paracheirodon innesi ABSTRAK Penelitian ini bertujuan untuk mengetahui produksi ikan neon tetra Paracheirodon innesi ukuran L yang dipelihara pada sistem resirkulasi dengan kepadatan 20, 40 dan 60 ekor/L. Benih ikan neon tetra yang digunakan berukuran sedang (medium) dengan panjang awal 1,80 ± 0,04 cm. Ikan ini dipelihara pada akuarium dengan ukuran 30cm x 20cm x 20cm selama 28 hari. Hasil penelitian ini menunjukkan bahwa kepadatan pemeliharaan memberikan pengaruh terhadap kelangsungan hidup (p 0,05). Kata kunci : Padat penebaran, produksi, pertumbuhan, kelangsungan hidup, neon tetra dan Paracheirodon innesi
Development of new ruthenium/terpyridine complexes for water oxidation

DEVELOPMENT OF RUTHENIUM/TERPYRIDINE COMPLEXES FOR WATER OXIDATION by DAKSHIKA C. WANNIARACHCHI May 2014 Advisor: Prof. Cláudio Verani Major: Chemistry (Physical) Degree: Doctor of Philosophy The work presented in the dissertation is focused on developing catalysts for water oxidation. In this regard, a series of unsysmmetrical ruthenium complexes of type [Ru(terpy-R)(phen-X)Cl]PF6 where terpy-R= 4’-(4-methylmercaptophenyl)-2,2’:6’2”terpyridine and phen-X=H (1), X= 5-nitro (2), X=5,6-dimethyl (3), and X= 3,4,7,8tretramethyl (4) was synthesized as precursors for self-assembled monolayers. Water oxidation properties of these complexes were evaluated in the presence of (NH4)2[Ce(NO3)6] as the sacrificial oxidant by measuring catalytic turnover number (TON) after 24 h of reaction time and rate of dioxygen evolution in solution during early stages of catalysis. The results revealed that all complexes 1 – 4 are catalytic towards water oxidation. However, the presence of electron-withdrawing nitro substituent on phenanthroline dramatically decreased the water oxidation activity (TON 60, rate of dioxygen evolution 2.40 × 10 -4 μmol O2/s) compared to the complex 1 (TON 410, rate 8.19 × 10 -4 μmol O2/s). In contrast, complex 4 with electron-donating methyl substituents on phenanthroline indicated enhanced rate of dioxygen evolution (27.3 × 10 -4 μmol O2/s) in solution than complex 1. Furthermore, reactivity of complexes 1 4 towards
THE INFLUENCE of FIELD STRENGTH, SUGAR and SOLID CONTENT ON ELECTRICAL CONDUCTIVITY of STRAWBERRY PRODUCTS

The effects of field strength, soluble solids (from 14 to 59.5 °Brix) and particle size (using two size distributions) on electrical conductivity were investigated. Electrical conductivity increased with temperature for all the products and conditions tested following linear or quadratic relations. Electrical conductivity was found to vary greatly between strawberry-based products. an increase of electrical conductivity with field strength was obvious for fresh strawberries and strawberry jelly but not for strawberry pulp, probably due to the presence of texturizing agents. This parameter decreases with the increase of solids and sugar content. For some of the formulations tested (solid content over 20% w/w and over 40 °Brix) a different design of ohmic heater may be necessary because of the low values of electrical conductivity.
Refined phase diagram of boron nitride

The equilibrium phase diagram of boron nitride thermodynamically calculated by Solozhenko in 1988 has been now refined on the basis of new experimental data on BN melting and extrapolation of heat capacities of BN polymorphs into high-temperature region using the adapted pseudo-Debye model. As compared with the above diagram, the hBN ⇆ cBN equilibrium line is displaced by 60 K toward higher temperatures. The hBN−cBN−L triple point has been calculated to be at 3480 ± 10 K and 5.9 ± 0.1 GPa, while the hBN−L−V triple point is at T = 3400 ± 20 K and p = 400 ± 20 Pa, which indicates that the region of thermodynamic stability of vapor in the BN phase diagram is extremely small. It has been found that the slope of the cBN melting curve is positive whereas the slope of hBN melting curve varies from positive between ambient pressure and 3.4 GPa to negative at higher pressures.
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the Γ point: A contribution from an ab initio periodic B3LYP calculation

Abstract The vibrational spectrum of lizardite at the Γ point has been calculated with ab initio methods, using a hybrid HF/DFT Hamiltonian (B3LYP). Apart from a few bending modes involving hydrogen motion, very good agreement has been found between calculated and experimental infrared and Raman spectra of the mineral. The anharmonic correction to the OH-stretching modes proved to be crucial for a correct evaluation of their frequencies and, on average, it amounts to a lowering of about 150 cm-1 with respect to the values computed within the harmonic approximation. LO-TO splitting effects had to be taken into account for a correct interpretation of the data obtained from infrared spectra on powder samples. The calculation can be used either to confidently identify which bands in the experimental spectra do correspond to fundamental vibrational transitions or to unequivocally assign them to specific normal modes.
Demonstration of Nonpolar GaN-Based Vertical-Cavity Surface-Emitting Lasers

Electrically injected, single-longitudinal-mode nonpolar m-plane vertical-cavity surface-emitting lasers (VCSELs) are reported with a room-temperature lasing wavelength of 411.9 nm, a full width at half maximum (FWHM) of 0.25 nm, and a peak output power of 19.5 µW under pulsed conditions. The polarization direction of the VCSELs is consistently oriented along the [1210] a-direction. The degree of polarization increases from 0.13 below threshold to 0.72 above threshold. A process is demonstrated that utilizes bandgap-selective photoelectrochemical (PEC) undercut etching of an intracavity-embedded In0.12Ga0. 88N sacrificial layer to achieve precise cavity length control and allow for top and bottom dielectric distributed Bragg reflector (DBR) mirrors.
CHROMIUM EXTRACTION FROM SOIL BY USINGGREEN MUSTARD (Brassica juncea)

The extraction of chromium (Cr) from soil by using green mustard (Brassica juncea) have been studied. The effect of various experimental parameters have been investigated too. The results showed that the amount of Cr from soil by Brassica juncea plants affected by soil pH and plant age, the highest withdrawal occurred at of pH 7.0 - 7.5 at the age of 7 weeks. Cr withdrawal from soil by using green mustard without induction with cadmium showed that the accumulation in roots was 412.287 mg / kg of dry mustard and in the dry weight of leaves was 270.634 mg/kg mustard. The results also showed that there was no influence between the size of the pot with the accumulation of Cr on the plant because of the statistical analysis showed that there was no significant difference between the size of the pot (0.5 kg soil) with the other size larger. While the withdrawal of Cr from soil using cadmium induction showed that the Cr accumulation in roots was 873.30 mg / kg of dry mustard and in the leaves was 545.28 mg / kg dry weight of mustard. Thus, translocation of chromium metal ions from soil into roots and leaves of green mustard with the addition of the cadmium as an inductor may increase significantly which is two times greater than the accumulation of chromium without the addition of inductors.
Characterization of Opioid and ORL1 Receptors

This unit describes methods for studying activity at opioid receptor subtypes and the ORL1 receptor using conventional radioligand binding assay methods as well as procedures for quantitating functional activity of these receptors by measuring agonist‐induced G protein activation with [35S]GTPγS binding in a manner analogous to traditional receptor‐binding methods. These procedures permit the assessment of the agonist or antagonist character of compounds in a rapid manner that, like most radioligand binding methodologies, is also amenable to high throughput technologies.
Feminilidade e suas imagens em mídias digitais: Questões para pensar gênero e visualidade no século XXI

Este artigo apresenta reflexoes teorico-metodologicas sobre possiveis abordagens sociologicas de imagens de feminilidade recorrentes na publicidade e em midias digitais que circulam em redes sociais na internet. Problematizam-se as abordagens mais corriqueiras de imagens publicitarias do genero feminino e sua relacao com a nocao de “representacao” geralmente contraposta a “realidade”. Propoe-se uma abordagem diferenciada, que supere essa dicotomia e leve em conta o contexto atual de circulacao de imagens em midias digitais e novas tecnologias de comunicacao, bem como as potenciais contribuicoes destas para constituir performances e referencias identitarias de genero.
Coupling and Interlayer Exciton in Twist‐Stacked WS2 Bilayers

Interlayer electronic and mechanical couplings of transitional metal dichalcogenides due to Van der Waals force determine their band structure and Raman modes evolution, respectively. Twist‐stacked WS2 bilayers have been synthesized with twist angles of 0°, 13°, 30°, 41°, 60°, and 83° via chemical‐vapor depositon, which allows us to study the coupling effect by Raman and photoluminescence spectroscopy and density function calculation. The photoluminescence property implies that these random‐twisted WS2 bilayers behave as quasi‐direct bandgap material due to weakened interlayer coupling as a result of larger interlayer distances than the nontwisted 0° and 60° stacked WS2 bilayers (with an indirect band gap). In addition, an additional small peak (AI) near the excitonic transition peak (A) is observed from the twisted bilayers, which can be attributed to the interlayer exciton transition.
Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study

Energy profiles for olefin epoxidation with the cationic [Mn(acacen‘)]+ catalyst (acacen‘ = -O(CH)3N−C2H4−N(CH)3O- ) have been calculated using pure (BP86) and hybrid (B3LYP) density functional methodologies. For the reaction, triplet and quintet energy hyper surfaces have been considered. The BP86 calculations allow for a rationalization of a reaction occurring under spin conservation. On the other hand, the B3LYP calculations suggest a reaction profile involving an early spin-crossing step, strongly supporting two-state reactivity. Further, the BP86 calculations suggest the existence of a metallacycle as possible reaction intermediate, a proposition not supported by the B3LYP approach. The two different computational approaches result not only in a quantitatively, but also in a qualitatively different description of the epoxidation reaction. This in turn implies different models for chirality transfer associated with related reactions employing chiral catalytic systems.
Competition between charging and discharging surface reactions as a mechanism for the Fermi-level pinning at semiconductor surfaces

A new mechanism for the Fermi-level pinning at semiconductor surfaces is proposed. It is based on consideration of electrically active surface chemical reactions which create or destroy the surface charge. Mutual neutralization of the charging and discharging reactions leads to the Fermi-level pinning. The compensation of charge flows is caused by inversion of the conductivity type at the surface. In this case the Fermi-Level is pinned near mid-gap. The normal and anomalous kinetics of surface-barrier formation for adsorption of O, S, Cl, Al, Au, Ag, In, Ga, Mn and Sb on GaAs(110) surface are interpreted in a two-mode chemisorption model Un nouveau mecanisme de l'accrochage («pinning») du niveau de Fermi a la surface des semiconducteurs est propose. Il est base sur l'examen de reactions chimiques electriquement actives qui creeent ou detruisent la charge de surface. La neutralisation mutuelle des reactions de charge et decharge conduit a l'accrochage du niveau Fermi. La compensation des ecoulements de charges est due a l'inversion du type de conductivite en surface. Dans ce cas le niveau de Fermi est accroche au milieu de la bande interdite. Les cinetiques normales et anormales de formation de barrieres de surface lors de l'adsorption de O, S, Cl, Al, Au, Ag, In, Ga, Mn et Sb sur la surface de GaAs (110) sont interpretees suivant deux modes de chimisorption
Aufbau einer 300mK-Ultrahochvakuum-Rastertunnelmikroskopie-Anlage mit 14T-Magnet und Untersuchung eines stark ungeordneten zweidimensionalen Elektronensystems

The principal focus of this thesis is on the development, construction and testing of a 300mK ultra high vacuum (UHV) scanning tunneling microscope (STM), with the purpose of investigating the properties of an electron system prepared in UHV with high spatial and energy resolution. The temperature range of the STM extends from 300mK to 100K. Magnetic fields up to 14T can be applied perpendicular to the sample surface. The apparatus includes an extensive UHV system with different methods for in situ preparation and characterization of samples and tips. In particular, a variable temperature system to determine the macroscopic magnetic properties of ferromagnetic structures by the magneto-optical Kerr effect is implemented. After illustrating the concept of the complete sytem, the detailed implementation is discussed and test measurements at base temperature and in magnetic fields are presented. A second aspect of the thesis is the investigation of a two-dimensional electron system (2DES) in a strong disorder potential, induced by cobalt islands on the InAs(110) surface. The local density of states (LDOS) of the 2DES is studied by scanning tunneling spectroscopy (STS) at 6K. At low energy, completely confined states of sand p-character are found in the valleys of the potential landscape. With increasing energy an increasing part of the surface becomes filled with LDOS indicating percolation. The percolation threshold identified by an abrupt decrease of the LDOS corrugation fits well with the classical percolation threshold as estimated from angle-resolved photoemission spectroscopy measurements. The reason for an almost classic behaviour of the electron system at the percolation threshold is discussed. In a magnetic field of 6T the LDOS of the strongly disordered 2DES shows evidence of local Landau levels, which disappear in the spatial average due to the large degree of disorder. Finally, three-dimensional cobalt islands grown on the W(110) surface are investigated with STS. The measured spectra are compared with density functional calculations in local density approximation. Two spectroscopically different areas are found, which are distinguishable by the different vacuum density of states of a dzx/dzy minority spin state close to the Fermi energy. Comparison of the measured and the calculated spectra strongly suggests that the two different island surfaces are domains of fcc and hcp stacking. Consequently, the stacking sequence of Co at the island surface can be identified by STS.
Techniques for evaluating mechanical properties of hard coatings

This paper describes specialized methods for measuring coating adhesion, microhardness, and microfracture toughness of hard coatings. Coating adhesion is an interfacial property which may be characterized by scratch or indentation techniques which yield a decohesion critical load or an interfacial fracture toughness parameter. Microhardness measurements are shown to be satisfactory if light indenter loads are applied to polished coating surfaces; microhardness profiles may be measured at room and elevated temperatures on a taper section of the coating. The Palmqvist microfracture toughness of hard coatings may additionally be determined from the same microhardness indentations.
A study on socio economic and personal profile of the floriculture workers

Floriculture sector attracts considerable attention concerning worker’s profile due to inclusive potential of worker’s employment. The present study was conducted in three districts (i.e. Fatehabaad, Hisar, Panipat) of Haryana state with the objective to study the socio economic and personal profile of the floriculture workers. Two floriculture units were selected from each district using simple random sampling technique and all the workers working in selected floriculture units were selected to study the socio economic and personal profile. Results reveal that women’s participation was more than men in floriculture units. Almost all of the respondents belonged to Hindu religion (97.06%) and majority (52.94%) of the respondents belonged to scheduled caste category. Results also showed that the lack of availability of employment for educated people leads them to work as labor class.