Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular simulations of DNA transport in solution

A proposed novel nanotechnology concept utilizes tunneling conductance measurements across nanoelectrodes to identify individual nucleotides as a DNA strand crosses its path. Such a device offers the possibility of unprecedented rapidity in the detection of DNA sequences. Preliminary simulations of this device have indicated that single-stranded (ss)-DNA sequences behave differently depending on the location of the molecule within the device. Motivated by the similarity of the comparison of the transport properties of the ss-DNA molecule in bulk solution to experimental capillary electrophoresis data, we performed molecular dynamics (MD) simulations of ss-DNA and double-stranded (ds)-DNA in free solution to directly compare electrophoretic mobility as calculated by simulation. Drift velocity at the lowest magnitude applied electric field was consistent with expected experimental data; however, at the larger applied fields necessary under timescale constraints, drift velocity appeared inconsistent with extrapolated experimental values. The simulated electrophoretic mobility values resulting from the drift velocity calculations were also smaller than experiment.
Iron-based superconductors : materials, properties, and mechanisms

Iron-Based Superconductors: Discovery and Progress in Materials Hideo Hosono Introduction Small History on Discovery and Progress in Parent Materials Crystal Structure of Parent Materials Parent Material and Superconductivity Unique Characteristics of FeSCs Single Crystal Thin Film Summary and Relevant New Superconductors Synthesis and Physical Properties of the New Potassium Iron Selenide Superconductor R. Hu, E. D. Mun, D. H. Ryan, K. Cho, H. Kim, H. Hodovanets, W. E. Straszheim, M. A. Tanatar, R. Prozorov, W. N. Rowan-Weetaluktuk, J. M. Cadogan, M.M. Altarawneh, C. H. Mielke, V. S. Zapf, S. L. Budko, and P. C. Canfield Introduction Experimental Methods Crystal Growth and Stoichiometry Physical Properties of Single Crystals of K0.80Fe1. 76Se2 Summary Angle-Resolved Photoemission Spectroscopy of Iron Pnictides Takafumi Sato, Pierre Richard, Kosuke Nakayama, Takashi Takahashi, and Hong Ding Introduction Experimental Results Concluding Remarks and Summary Quantum Oscillations in Iron Pnictide Superconductors Suchitra E. Sebastian Quantum Oscillations Magnetic Field Dependence Temperature Dependence Iron Pnictide Superconductors Quantum Oscillations in Antiferromagnetic Parent Iron Pnictides Quantum Oscillations in Overdoped Paramagnetic Iron Pnictides Cuprates and Iron Pnictides: Electronic Structure Comparison Conclusion Optical Investigation on Iron-Based Superconductors Nan-LinWang and Zhi-Guo Chen Introduction Introduction About Optical Properties of Solids Optical Studies on the Parent Compounds Multi-Components vs. Extended Drude Model Analysis of Optical Conductivity Electron Correlations in the Fe-Pnictides/Chalcogenides Anisotropic Charge Dynamics Optical Properties of Iron-Based Superconductors Below Tc Antiferromagnetic Spin Fluctuations in the Fe-Based Superconductors Shiliang Li and Pengcheng Dai Introduction Antiferromagnetism in Parent Compounds Magnetic Excitations in the Superconducting State Magnetic Excitations in the Normal State Conclusion Review of NMR Studies on Iron-Based Superconductors Kenji Ishida and Yusuke Nakai Introduction NMR Basics NMR Experimental Results on Iron-Based Superconductors Summary Material Specific Model Hamiltonians and Analysis on the Pairing Mechanism Kazuhiko Kuroki Introduction Model Hamiltonian Construction Spin Fluctuations and Antiferromagnetism Superconductivity Material Dependence Concluding Remarks and Perspectives The Antiferromagnetic Phase of Iron-Based Superconductors: An Itinerant Approach Johannes Knolle and Ilya Eremin Introduction A Primer: Single-Band Hubbard Model Magnetic Order in Ferropnictides SpinWaves in Itinerant Multiorbital Systems Discussion and Conclusion Magnetism in Parent Compounds of Iron-Based Superconductors Jiangping Hu Introduction Experimental Results on the Parent Compounds of Iron-Based Superconductors Theoretical Models Electronic Nematism and the Interplay Between Lattice, Spin and Orbital Discussion
RADIATION CROSSLINKED POLY(ACRYLAMIDE/2-HYDROXYPROPYL METHACRYLATE/MALEIC ACID) AND THEIR USABILITY IN THE UPTAKE OF URANIUM

ABSTRACT The terpolymeric poly(acrylamide/2-hydroxy propylmethacrylate/maleic acid) (AAm/HPMA/MA) hydrogels in the rod form have been prepared by γ radiation of quaternary mixtures of acrylamide/2-hydroxy propylmethacrylate/maleic acid/water. Spectroscopic and thermal analyses of AAm/HPMA/MA were made. The hydrogels were used in experiments on swelling, diffusion and adsorptions of uranyl ions from aqueous uranyl acetate solutions. For the hydrogels, the parameters of swelling and diffusion were calculated. In the experiment of uranyl ions adsorption, Type L (Langmuir) adsorption isotherm in Giles classification system was found. Binding parameters such as the initial binding constant (Ki), the equilibrium binding constant (K), monolayer coverage (n), site-size (u), maximum fractional occupancy (θ) were calculated for hydrogel/uranyl ion system by using the linearization methods such as Klotz, Scatchard and Langmuir methods. Thermodynamic parameters such as adsorption free energy (ΔG), adsorption enthalpy (ΔH) and adsorption entropy (ΔS) were also calculated. Finally, the effect of MA contents of the hydrogel and irradiation doses was studied on the adsorption of uranyl ion from its aqueous solution.
Influence of ITO-silver wire electrode structure on the performance of single-crystal silicon solar cells

This study aimed to explore the effect of various electrode forms on single-crystal silicon solar cells by changing their front and back electrode structures. The high light penetration depth of the Indium Tin Oxide (ITO) and the high conductivity of the silver wire that were coated on the single crystal silicon solar cells increased photoelectron export, thus increasing the efficiency of the solar cell. The experiment utilized a sol-gel solution containing phosphorus that was spin coated on single-crystal silicon wafers; this phosphorus also served as a phosphorus diffusion source. A p-n junction was formed after annealing at high temperature, and the substrate was coated with silver wires and ITO films of various structures to produce the electrodes. This study proposed that applying a heat treatment to the aluminum of back electrodes would result in a higher efficiency for single-crystal silicon solar cells, whereas single-crystal silicon solar cells containing front electrodes with ITO film coated with silver wires would result in efficiencies that are higher than those achieved using pure ITO thin-film electrodes.
Wet-chemical synthesis and characteristics of Au nanoshell

Gold nanoshells were prepared by an easy wet-chemical method, with Ag nanoparticles used as the templates. Transmission electron microscopy (TEM) indicated that the shells were sphere in shape, the size was homogenous, being about 20 nm, and no hard agglomerates were observed. The plasma resonance absorption of gold was tuned from visible to near-infrared (NIR) with the increased volume of HAu11CI4. The temperature grads (ΔT) of the gold nanoshell hydrosol under the exposure of an 808-nm optical fiber laser with different power densities were measured. The highest Δt was 30δC (5 W/cm2, irradiation area was 2 cm2). This kind of gold nanoshell hydrosol is a promising material to be used in biomedicine such as photothermal cancer therapy, and its special photothermal convert property will photothermally trigger drug release.
Rhéologie et comportement de suspensions de Escherichia Coli en milieux confinés

Lorsque des particules actives, des particules pouvant se mouvoir par elles-memes, sont mises en suspension dans un fluide, celles-ci peuvent avoir un comportement collectif. Dans ce document, nous presentons des travaux experimentaux utilisant des Escherichia Coli, une particule biologique, des techniques microfluidiques, ainsi que des simulations numeriques. Ceux-ci nous ont permis de caracteriser les comportements collectifs de ces nageurs, leur modification en presence d'un cisaillement exterieur ainsi que l'impact de ces comportements microscopiques sur sa viscosite. Nous avons ainsi mis au jour le caractere progressif de l'apparition des mouvements collectifs avec la concentration, l'existence d'un taux de cisaillement critique commun pour les comportements individuels et collectifs des nageurs, ainsi qu'une rheologie non-newtonienne de ces suspensions.
THE CHARACTERISATION OF SILVER SORPTION BY CHELATING RESINS CONTAINING THIOL AND AMINE GROUPS

We investigated the sorption capacity towards Ag(I) of three different resins bearing a thiol chelating group, Duolite GT-73, Purolite Thiomethyl and Spheron Thiol, as well as Chelamine, a resin with a tetraethylenepentaamine moiety. The metal sorbed by the resins at 0.01 M HNO3 follows the order: Purolite Thiomethyl > Duolite GT-73 > Spheron Thiol. As this result does not correlate with the sulphur content of each resin we studied the physical characteristics of the resins in an attempt to find an explanation for this behaviour. In the case of Chelamine, a nitrogen containing resin, silver sorption increases when pH increases, reaching a value of 1.2 mmol/g at pH around 6. A kinetic study of the three polymers with the same functional group (–SH) was also performed in order to discover more about the sorption mechanism. The differences observed between the three polymers are explained taking into consideration the nature of the polymeric matrix and the resin morphology. Finally, we study the elution process of silver and find that, with each resin, thiourea 0.1 M in HNO3 0.1 M is the most effective elution agent.
Why does matrix-assisted laser desorption/ionization time-of-flight mass spectrometry give incorrect results for broad polymer distributions?

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is known to give reliable results for narrow molecular weight distributions, though in the case of polydisperse polymers the values obtained are not in agreement with those from conventional methods. In this paper we simulate broad polymer distributions with increasing polydispersity by mixing equimolar amounts of either poly(styrene) (PS) or poly(methylmethacrylate) (PMMA) standards in a mass range between 5000 and 100 000 Da with increasing difference in molecular weight. This allows us to investigate the problems of MALDI-TOF measurements of polydisperse polymers. We found that several reasons are responsible for the false results. High molecular weight polymers require higher laser power for the desorption/ionization process than do low molecular weight polymers. This causes smaller peak areas for the high mass component and can also be responsible for fragmentation of the low molecular weight part of a mixture, if the molecular weights of the polymers are widely distributed. The observed dependence upon laser power is different for PS and PMMA polymers and changes with the matrix used. Furthermore, doubly charged molecular peaks and molecular cluster peaks appear in the spectra and influence the experimentally measured distribution.
Direct observation of surface reactions by scanning tunneling microscopy: Ethylene→ethylidyne→carbon particles→graphite on Pt(111)

We have used variable temperature, ultrahigh vacuum scanning tunneling microscopy (STM), in both static and time‐dependent experiments, to study the chemistry of the ethylene/Pt(111) system. Images of ethylene which exhibit long‐range order have been obtained at a sample temperature of 160 K. The conversion of ethylene to ethylidyne has been observed directly in STM images. This conversion reaction is observed to occur in a ‘‘patchy’’ manner across the surface at saturation coverage. As the reaction proceeds, well‐defined islands of unreacted ethylene continue to be clearly observed. Further dehydrogenation of the ethylidyne formed from ethylene leads to carbon containing particles dispersed randomly across the sample. After annealing the ethylidyne covered sample to 500 K, the surface is uniformly covered with carbon containing particles which exhibit a bimodal distribution of heights (one and two atomic layers) consisting of an average of ten and twenty carbon atoms, respectively. Further annealing to 7.
A Survey of Novel Processes to Produce Ultra Low Sulfur Gasoline

The restriction on sulfur level in gasoline has been increasingly tightened. The U.S.Tier Ⅱ regulation requires a reduction from average 340ppm to 30ppm from 2004 to 2008. Recently significant progress has been made in effective high sulfur removal, such as post treatment of FCC gasoline by selective hydrotreating, S Zorb sulfur removal technology, OATS process etc. The sulfur content of FCC gasoline can be deceased to less than 10ppm. With regard to gasoline pool composition in China, it is very important to look for effective desulfurization processes that are simple, straightforward, with less hydrogen consumption. Post-treatment of FCC gasoline is a preferred option. From the point of view of comprehensive utilization, alkylation, polymerization, isomerisation etc. can be added to desulfurization process to meet the requirement of ultra low sulfur, premium.
Loss of HCN and H⋅ from the molecular ion of imidazole

The behaviour of a number of deuterated imidazoles upon electron-impact has been studied. Loss of H⋅ from the molecular ion occurs specifically at the 4(5)-position. Loss of HCN is less specific, the order being 2 > 4(5) ≫ 1.
Hallucinations as intensified forms of mind-wandering

This paper argues for a novel way of thinking about hallucinations as intensified forms of mind-wandering. Starting from the observation that hallucinations are associated with hyperactive sensory areas underlying the content of hallucinatory experiences and a confusion with regard to the reality of the source of these experiences, the paper first reviews the different factors that might contribute to the impairment of reality monitoring. The paper then focuses on the sensory characteristics determining the vividness of an experience, reviews their relationship to the sensory hyperactivity observed in hallucinations, and investigates under what circumstances they can drive reality judgements. Finally, based on these considerations, the paper presents its main proposal according to which hallucinations are intensified forms of mind-wandering that are amplified along their sensory characteristics, and sketches a possible model of what factors might determine if an internally and involuntarily generated perceptual representation is experienced as a hallucination or as an instance of mind-wandering. This article is part of the theme issue ‘Offline perception: voluntary and spontaneous perceptual experiences without matching external stimulation’.
Research on adsorptive and electrokinetic properties of SiO2 in the presence of polyethylene oxide of different purities

The influence of impurities present in polymer solutions on adsorptive and electrokinetic properties of PEO 100 000 with commercial silica was analysed. Adsorption was measured with a spectrophotometric method and zeta potential with a zetasizer. A XRF method was used to estimate the quality and quantity of impurities in polyethylene oxide solutions. Impurities left after the polymerisation process, present in polymer solutions can adsorb competitively with macromolecules of the polymer. As a result of that, they block active centres on the surface of the adsorbent thus leaving less surface available for polymer molecules. Purification process is conducted in order to improve the quality of analysed polymer material. Polyethylene oxides used in the presented research were purified by filtration process and fractionation on chromatographic column. Overall, three different samples of PEO were used: commercial of high quality, filtrated and fractionated. Results show that adsorption of polyethylene oxide of high purity is independent on pH of the solution. Adsorption isotherms of fractionated and analytical-grade polymer are sharp, which indicates their low polydispersity ratio. An adsorption amount of analysed polymers is dependent only on the amount of impurities present in polymer material. Zeta potential measurements show, that polyethylene oxide always increases zeta potential of silica. keywords: polyethylene oxide, polymer adsorption, silica, zeta potential
Two New Iron(II) Spin-Crossover Complexes with N4O2 Coordination Sphere and Spin Transition around Room Temperature

The reaction of iron(II) acetate with the tetradentate Schiff base like ligand H2L1 {[3,3′]-[4,5-dihydroxy-1,2-phenylenebis(iminomethylidyne)bis(2,4-pentanedion)]} leads to the formation of the complex [FeL1(MeOH)]. Reaction of this complex with pyridine (py) or N,N′-dimethylaminopyridine (dmap) leads to the two N4O2-coordinated complexes [FeL1(py)2]·py (1) and [FeL1(dmap)2]·MeOH·0.5dmap (2). Both complexes are spin-crossover compounds that were characterised by using magnetic measurements, X-ray crystallography and temperature-dependent 1H NMR spectroscopy. Special attention was given to the role of the two hydroxy groups on the phenyl ring in the formation of a hydrogen-bonding network and the influence of this network on the spin-transition properties. Although only a gradual spin crossover was observed for both complexes, the transition temperature was shifted to higher temperatures relative to that of the complexes with no additional hydroxy groups at the Schiff base like ligand. The hydrogen-bonding network was responsible for this effect. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
From Melamine‐Cyanuric Acid Supramolecular Aggregates to Carbon Nitride Hollow Spheres

Graphitic carbon nitride (g‐CN) is a promising heterogeneous metal‐free catalyst for organic photosynthesis, solar energy conversion, and photodegradation of pollutants. Its catalytic performance is easily adjustable by modifying texture, optical, and electronic properties via nanocasting, doping, and copolymerization. However, simultaneous optimization has yet to be achieved. Here, a facile synthesis of mesoporous g‐CN using molecular cooperative assembly between triazine molecules is reported. Flower‐like, layered spherical aggregates of melamine cyanuric acid complex (MCA) are formed by precipitation from equimolecular mixtures in dimethyl sulfoxide (DMSO). Thermal polycondensation of MCA under nitrogen at 550 °C produces mesoporous hollow spheres comprised of tri‐s‐triazine based g‐CN nanosheets (MCA‐CN) with the composition of C3N4.14H1. 98. The layered structure succeeded from MCA induces stronger optical absorption, widens the bandgap by 0.16 eV, and increases the lifetime of photoexcited charge carriers by twice compared to that of the bulk g‐CN, while the chemical structure remains similar to that of the bulk g‐CN. As a result of these simultaneous modifications, the photodegradation kinetics of rhodamine B on the catalyst surface can be improved by 10 times.
Zirconium organophosphonates as photoactive and hydrophobic host materials for sensitized luminescence of Eu(III), Tb(III), Sm(III) and Dy(III)

Novel luminescent materials based on lanthanides [Eu(III), Tb(III), Sm(III), and Dy(III)] and a mixed zirconium phenyl- and m-sulfophenyl phosphonate as the host matrix, have been prepared and photophysically characterized. Powder X-ray diffraction, 31P-MAS-NMR spectroscopy, IR spectroscopy, and diffuse-reflectance UV spectroscopy revealed the specificity of these materials such as a layered structure, the presence of phenyl groups in the galleries, and the ability to absorb lanthanide ions introduced by simple ion exchange. Characteristic line-shaped long-lived luminescence [ca. 0.27 ms for Eu(III), 0.80 ms for Tb(III), and 0.05 ms for Sm(III)] was observed for different lanthanide ions, and was demonstrated to be generated by an antenna-induced energy transfer process to the metal. The overall luminescence quantum yield of europium- or terbium-loaded materials was measured to be ca. 0.3%. A detailed analysis of the Eu(III) luminescence spectrum and H2O/D2O exchange experiments indicated the presence of ca. 3 water molecules around each lanthanide. Based on the high maximum coordination numbers of lanthanides, up to 9 for free Eu(III) in aqueous solutions, and the presence of only monodentate sulfonate binding sites, more water could be expected. This observation is explained by the rather hydrophobic microenvironment in the interlamellar space of the materials, due to pendant organic moieties, that is, the phenyl groups.
PORE SIZE DISTRIBUTION OF CARBON WITH DIFFERENT PROBE MOLECULES

In this study, a Grand Canonical Monte Carlo simulation (GCMC) method is used to study the adsorption of different probe molecules on activated carbon, while the experimental tests are performed by using a Gravimetric Analyzer. In addition the simulation results together with the measured isotherm data are used for the determination of micropore size distribution. Nitrogen at 77 K and carbon dioxide at 273 and 300 K are proposed as molecular probes. The simulation results obtained for various pore sizes represent the structure of molecular probe packing in the individual pores at different pressures. The reconstructed adsorption isotherm obtained by using these results and a postulated pore size distribution (PSD) function is used to determine the PSD of activated carbon which provides the best match between the simulation isotherm and the experimental isotherm. The PSD obtained using the GCMC agrees very well with the Density Functional Theory (DFT) method. The PSD for carbon dioxide differs from that for nitrogen due to the molecular structure and size. The advantage of GCMC is that it can provide not only adsorption isotherm but also the snapshot that presents the mechanism inside the pore.
Contribution à l'étude de l'impact de la cavitation sur les processus physiques de l'atomisation primaire des jets d'injecteurs essence

Afin de se rapprocher des conditions du melange homogene du moteur essence, plusieurs fluides sont injectes dans l'atmosphere a une pression amont et une temperature variees. Cinq prototypes d'injecteurs reels trois-trous de Continental ont ete utilises. En augmentant la pression d'injection, l'ecoulement passe par quatre regimes ou le niveau de developpement de cavitation varie. Le coefficient de decharge Cd depend essentiellement du nombre de cavitation. Au point critique de cavitation, deux correlations ont ete obtenues reliant respectivement Cd et le nombre de cavitation critique au nombre de Reynolds correspondant. Le jet en champ proche est gouverne par trois nombres sans dimensions : celui de Weber, de Reynolds et de cavitation. L'effet de chacun d'eux sur l'angle du jet a la sortie a ete obtenu. La comparaison des resultats entre deux injecteurs a montre que le rapport entre la longueur et le diametre de l'orifice est d'une influence d'ordre 1 sur l'angle du jet.
Effect of zinc application methods on apparent utilization efficiency of zinc and potassium fertilizers under rice-wheat rotation

ABSTRACT Apparent utilization of zinc (Zn) and potassium (K) fertilizers was examined in rice (Oryza sativa L.)-wheat (Triticum aestivum L.) using combinations of no K; soil applied K levels and no Zn; soil and foliar applied Zn. Application of 33.2 kg K ha−1 in rice and 24.9 kg K ha−1 in wheat along with foliar spray of 2 kg Zn ha−1 at 30 and 60 days gave the highest mean grain yields. Foliar application of zinc increased Zn concentration in flag leaves, grain, and straw of rice and wheat and K concentration in flag leaves of rice and straw of wheat significantly. Potassium application increased Zn concentration in rice grain and straw and K concentration in wheat straw significantly. Zinc and K increased the uptake of each other in grain; straw and total uptake by both crops significantly. Zinc fertilizer enhanced the utilization of soil K. Potassium fertilizer enhanced the utilization of applied Zn.