Miracle-dz/UniFAR-FTUs huggingface dataset:
DNA-binding of semirigid binuclear ruthenium complex Δ, Δ-[μ-(11,11'-bidppz)(phen)4Ru2]4+: Extremely slow intercalation kinetics

We here report a remarkably slow rearrangement of binding modes for a binuclear ruthenium(II) complex upon interaction with DNA. It has been previously shown that Δ,Δ-[μ-(11,11‘-bidppz)(phen)4Ru2]4+ binds to DNA in one of the grooves. However, we find that this is only an initial, metastable, binding mode, which is extremely slowly reorganized into an intercalative binding geometry. The slow rearrangement and dissociation, revealed by flow linear dichroism and fluorescence spectroscopy, are concluded to be a result from the complex being threaded through the DNA, with one of the bridging aromatic dppz ligands intercalated between the base pairs of the DNA, placing one metal center in the minor groove and one in the major groove. A negative LD, a high luminescence quantum yield, and long luminescence lifetimes, similar to the intercalating complex Δ-[Ru(phen)2dppz]2+, indicate intercalation of the bidppz moiety. The unique slow dissociation of the complex in its final DNA-binding mode suggests that this cl.
DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex

The electronic structures of a cyanide bridged Fe–Co molecular square, [Co2Fe2(CN)6(tp*)2(dtbbpy)4](PF6)2·2MeOH (1) (tp* = hydrotris (3,5-dimethylpyrazol-1-yl) borate, dtbbpy = 4,4′-di-tert-butyl-2,2′-bipyridine), which exhibits thermal and photo-induced two-step charge-transfer induced spin transitions (CTIST), are investigated in detail by density functional theory (DFT) and time-dependent (TD) DFT calculations. For the three phases observed in the experiment, three different model structures are constructed based on the geometries of X-ray crystallography analysis measured at low (100 K), middle (298 K) and high (330 K) temperatures. The calculated results elucidate that the ground states at the low and the high temperatures are diamagnetic [(FeIILS)2(CoIIILS)2] and ferromagnetic [(FeIIILS)2(CoIIHS)2], respectively. On the other hand, the one-electron transferred [FeIILSFeIIILSCoIIHSCoIIILS] state becomes the ground state at the intermediate temperature phase. A magnetic interaction between FeIII and CoII in the [(FeIIILS)2(CoIIHS)2] state is ferromagnetic and the most stable spin-coupling state is the all-ferromagnetic state. The TD-DFT calculation shows the two significant peaks of FeII t2g → CoIII eg around 800 nm. The results support that the experimental broad absorption peak at 770 nm is an inter-valence charge transfer (IVCT) band.
Economics of Reverse Osmosis and Multistage Evaporation for Concentrating Skim Milk from 8.8 to 45% Solids

Reverse osmosis used in the concentration range of 8.8 to 25% by weight of solids reduces the cost of concentrating skim milk in comparison of multistage evaporation. Membranes used for skim milk limit the maximum practical concentration to approximately 25%. When reverse osmosis and multistage evaporation are used in combination to concentrate skim milk from 8.8 to 45% solids, with a reverse osmosis final concentration of 25%, capital and operating costs are equivalent to those for multistage evaporation from 8.8 to 45%. However, energy requirements for the combination of reverse osmosis and evaporation are much lower than for multistage evaporation alone, a minimum of 75,800 kJ/Mg of water removed (reverse osmosis 8.8 to 25%; multistage evaporation 25 to 45%) versus 277,000 for evaporation. This study presents preliminary approximation of costs and economics for reverse osmosis and a preliminary economic comparison of reverse osmosis, evaporation, and the combination of reverse osmosis and evaporation. The concentration range of 8.8 to 45% solids is typical for feed preparation of skim milk before spray drying to powdered skim milk.
High Pressure Phase Transformations

The sections in this article are Introduction Pressure-Driven Phase Transitions Framework Flexion Increase in Coordination Number Pressure-Induced Ordering Generating High Pressure Dynamic Pressure Generation Static Pressure Devices Large-Volume Presses Diamond Anvil Cells Probing Phase Transformations in Materials at High Pressure Volumetric Techniques Spectroscopic Techniques Microscopy Raman and Infrared Spectroscopy Mossbauer Spectroscopy X-Ray Absorption Spectroscopy NMR Ultrasonic Sound Velocity Diffraction Techniques X-Ray Diffraction Neutron Diffraction Examples Zincblende-Type Semiconductors Si and Ge GaAs InSb Materials in the B–C–N System C BN CN BC BCN H2O Ice Ih, XI and Ic Ice II Ice III and Ice IX Ice V, Ice IV and Ice XII Ice VI, Ice VII, Ice VIII, Ice X Amorphous Ice at High Pressure Acknowledgements
The evolution of the Nares Strait lineament and its relation to the Eurekan orogeny

If one accepts that the Labrador Sea was closed in Early Cretaceous time, then this assumption creates extra space northwest of Greenland. Where Ellesmere Island lay within it relative to Greenland and also to North America becomes a major problem in geological interpretation. Whatever solution is chosen creates conflicts with the current interpretations of the geology of the eastern Sverdrup Basin and/or the geology of Nares Strait. The main elements of the tectonic model presented herein are: 1) Early to Middle Cretaceous: incipient rifting in the Labrador Sea terminated in an RRR triple junction north of Bylot Island and established the Nares Strait and Lancaster Sound lineaments; 2) Late Cretaceous to Early Paleocene: Greenland and Ellesmere Island rotated together counter-clockwise relative to North America, causing crustal shortening in the Sverdrup Basin (the first phase of the Eurekan orogeny); 3) Late Paleocene to Early Oligocene: responding to a new pole of rotation, Greenland moved left-laterally relative to Ellesmere Island along the Wegener Transform Fault; 4) Middle Oligocene: Greenland and Ellesmere Island moved northwestwards some 40-50 km (the main phase of the Eurekan orogeny); 5) Middle Oligocene to Present: compressive stresses relaxed followed by rapid subsidence of all basins. This model requires that the Early Cretaceous Sverdrup Basin was much wider than today. An analogy is drawn with the thin-skinned tectonic model for the southern Appalachians as a possible mechanism to reconcile this requirement with the known geology. As major lateral Tertiary motion on the Wegener Fault is at oddswith the geological interpretations across Nares Strait, this model suggests that either an alternative geological interpretation of Nares Strait (perhaps in the context of a fault zone) be found, alternative locations to accommodate the motion be found, or else the currently accepted tectonic history of the North Atlantic is seriously in error.
Inhomogeneous broadening of the zero phonon line of phthalocyanine in superfluid helium droplets

The electronic origin band of the S1←S0 transition of monomer phthalocyanine doped into liquid helium droplets consist of a single zero phonon line (ZPL) and a structured phonon wing. The latter reflects the low frequency modes of the helium droplet. At very high resolution (1 MHz) the asymmetric spectrum of the ZPL of phthalocyanine provides no indication of a rotational substructure. Changes in the asymmetry and the peak position of the ZPL with variation of the average droplet size are in very good agreement with an inhomogeneous model line shape.
Electrohydrodynamically induced flow direction in a wire-non-parallel plate electrode corona discharge

An experimental investigation has been conducted to study the net flow direction induced by electrohydrodynamic forces in a wire-non-parallel plate electrode corona discharge. The experiments were conducted at two different locations of corona wire electrode for negative and positive applied voltage from 0 to 14 kV at atmospheric pressure and room temperature, where air was used as the working fluid. It was experimentally revealed that the net flow direction of electrohydrodynamically induced gas flow in a wire-non-parallel plate electrode system was changed depending on the location of the corona wire electrode relative to the grounded electrode position.
Spin-polarized current induced switching in Co/Cu/Co pillars

We present experiments of magnetization reversal by spin injection performed on pillar-shaped Co/Cu/Co trilayers. The pillars (200×600 nm2) are fabricated by electron beam lithography and reactive ion etching. Our data for the magnetization reversal at a threshold current confirm previous results on similar pillars. In addition, we present another type of experiment that also clearly evidences the control of the magnetic configuration by the current intensity. Our interpretation is based on a version of the Slonczewski model in which the polarization of the current is calculated in the Valet–Fert model of the giant magnetoresistance with current applied perpendicular to plane.
SOIL WATER AVAILABILITY AND THE RENEWAL OF OAK FOREST STANDS IN A COASTAL MEDITERRANEAN AREA: AN EXPERIMENTAL STUDY

this study was aimed to assess the causes of the structural decline in the renewal rate of apristine oak forest close to Rome (central Italy) by analyzing long-term measurements of the water budget in open and fenced areas. Despite dry climate conditions in the area, long-term soil moisture measurements at 100 cm soil depth indicated that an enough large amount of water is available to oaks during the whole year. Moreover, while trees did not suffer from water deficit during summer, they may experience root asphyxia during rainy years. The analysis of the water budget clarified that, even during exceptionally-dry years, oak renewal was not limited by dry climate conditions. Instead, overgrazing due to the high demographic pressure determined by wild boars which eat almost exclusively oak acorns and deer which eat the leafs of young plants was one of the most important factors affecting oak renewal.
Molecular architecture control in synthesis of spherical Ln-containing nanoparticles

Among the procedures to prepare lanthanide-containing nanoparticles a gap exists in the range between 5 and 40 nm. The miniemulsion technique presented here is intended to fill this discontinuity and offers a facile method that can be applied for the preparation of nanoparticles for various applications, e.g. medical imaging, optics and catalysis. We demonstrate that formation of nanodroplets under emulsion conditions is the key step in the size control of the nanoparticles. The type of surfactant and the nature of the dispersed and continuous phases strongly influence the interfacial activity and, consequently, the size of the final solid particles that result from the subsequent thermal decomposition. Moreover, the choice of the surfactant determines the final elemental composition of the particles, leading to either lanthanide oxides or oxysulfates when using Brij® 35 or sodium dodecyl sulfate, respectively. Nanoparticles of holmium and gadolinium were prepared and their applicability as magnetic resonance imaging contrast agents is shown.
Phosphorus Leaching from Soils Containing Different Phosphorus Concentrations in the Broadbalk Experiment

Total P (TP), total particulate P (TPP), dissolved reactive P (DRP), and dissolved organic P (DOP) were determined in waters from pipe-drains (at 65-cm depth) from the Broadbalk Experiment at Rothamsted. Soils that have received either no P, P in farmyard manure (about 40 kg P ha -1 ) or superphosphate (up to 35 kg P ha -1 ) annually for >150 yr, now contain 0.5 M NaHCO 3 -extractable P concentrations (Olsen-P) in the plow layer (0- to 23-cm depth) between 5 and 100 mg kg -1 soil. Our aim was to determine if significant quantities of P could be detected in the drainage water and their relationship to soil P concentrations. On five occasions between October 1992 and January 1994, both TP and DRP from plots receiving superphosphate frequently exceeded 1 mg L -1 and were high compared with literature data. Ranging between 66 and 86% of TP, DRP was the largest fraction in drainage water. It remained low (<0.15 mg L -1 ) from plots below 60 mg Olsen-P kg -1 . There was then a rapid increase in DRP up to the maximum Olsen-P concentration. A simple linear Split-Line Model described this relationship very well for all drainage events. This implies that up to 60 mg Olsen-P kg -1 soil (the change point), P was retained strongly in the plow layer. Above this, P losses in the drainage water were much more closely related to Olsen-P than commonly suggested. The mechanisms could either be preferential flow or rapid transport of P in forms less susceptible to sorption but finally measured as DRP. The results suggest enhanced P losses through subsurface runoff on heavy soils, once a certain plow layer concentration of Olsen-P is exceeded.
Growth of atomically thin hexagonal boron nitride films by diffusion through a metal film and precipitation

Atomically thin hexagonal boron nitride films were grown on both the top and bottom surfaces of a polycrystalline Co or Ni film by annealing a Co (Ni)/amorphous boron nitride/SiO2 structure in vacuum. This method of growing hexagonal boron nitride is much simpler than other methods, such as thermal chemical vapour deposition. B and N atoms diffuse through the metal film, although N is almost completely insoluble in both Co and Ni, and precipitation occurs at the topmost surface. The mass transport is considered to be caused by grain boundary diffusion.
137Cs Uptake and Translocation in Leafy Vegetable: a Study with Lactuca Sativa L. Grown Under Hydroponic Conditions

Abstract A hydroponic study involving lettuce plants (Lactuca sativa L.) as a leafy vegetable was conducted to evaluate the 137Cs uptake and translocation in plant tissues in dependence on the presence or absence of K+ or/and NH4+ ions in cultivation media according to Hoagland (HM) during 8 d plants growth under hydroponic conditions. Significant increase of the 137Cs+ uptake by lettuce plants and the decrease of 137Cs+ translocation efficiency from roots to leaves were observed in 50 % HM deficient in K+ and NH4+ ions. Speciation analysis using Visual MINTEQ program showed that at micromolar concentration of CsCl (5 μmol/dm3) in 50 % HM at pH 6.0 and 25 °C, cesium was occurred practically only in the free cationic Cs+ form − 98.8 %, with minor proportions of other cesium species: CsCl − 0.4 %, CsNO3 − 0.4 %, and CsSO4 - − 0.4 %. Surplus of Cl-, NO3- and SO42- ions in HM causes the increase of proportions of the cesium species CsCl, CsNO3 and CsSO4-, respectively at the expense of bioavailable Cs+ form. Radiocesium 137Cs taken up via roots was removed from lettuce leaves with high efficiency by boiling in diluted NaCl solution. At ambient temperature the extraction of 137Cs with diluted acetic acid was concentration and time dependent process, and was succeeded by leakage of tissue components absorbing at 260 nm. These findings are important for the risk assessment of radiocesium entry into the food chain via contaminated leafy vegetable.
Characterization of nonwoven poly(ethylene terephtalate) devices functionalized with cationic polymer

A cationic functionalization was carried out on poly(ethylene terephtalate) (PET) nonwovens by the method of padding with a solution of polymer (P1 and Px). An atmospheric pressure plasma treatment was prior used to improve the hydrophilic property of the nonwoven surface before the functionalization with cationic agents. The zeta potential measurements of the nonwovens, based on streaming potential, show the presence of cationic groups at the PET surface depending on the pH value. The analysis of washing water showed that the PET nonwoven functionalized with cationic polymer Px needed more washing cycles than with polymer P1, to remove all the species non fixed at the surface. The cytotoxicity tests show that both of ammonium polymers are toxic toward endothelial cells. This means that it leaves many active chemicals on the surface of the functionalized materials, even after washing. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2012
Reduction and Reoxidation Processes of NiO∕YSZ Composite for Solid Oxide Fuel Cell Anodes

Solid oxide fuel cells (SOFCs) are an emerging technology in hydrogen-based energy production, thanks to their high performance, high power density, high efficiency, and reduced emissions over conventional power generation technologies. For these reasons, a great attention has been addressed in these years to SOFCs materials and technologies. An important issue related to the utilization of SOFCs as power generators is the capability of SOFCs materials to resist to thermal cycles in different atmospheres. The present work proposes an experimental investigation on the reduction process of NiO/YSZ anode into Ni/YSZ cermet, which is the best candidate for anode material in SOFCs, its reoxidation into NiO/YSZ and the following rereduction into Ni/YSZ. Anodes with different NiO/YSZ ratios were analyzed through different physical and chemical techniques, such as scanning electron microscopy (SEM) and porosity measurements. The reduction, reoxidation and rereduction behaviors were studied by thermogravimetric analysis (TGA) in a unique long experiment, at different temperatures in the range of 700-800°C. The kinetics of the processes was studied and thermodynamic parameters such as activation energy were also calculated and correlated to the compositions and microstructure of the materials. The study clears up the effect of anode composition and microstructure on the reduction, reoxidation, and rereduction processes.
Preparation and phase behavior of poly(4-trimethylsilylstyrene)-block-polyisoprene

Three poly(4-trimethylsilylstyrene)-block-polyisoprenes (TIs), the molecular weights of which were 82,000, 152,000 and 291,000 (TI-82K, TI-152K, and TI-291K), were synthesized by sequential anionic polymerizations. The component polymers were a miscible pair that presented a lower critical solution temperature phase diagram if blended. The TI phase behavior was investigated with transmission electron microscopy. The order-disorder transition could be observed at a temperature between 200 °C (the ordered state) and 150 °C (the disordered state) for the block copolymer TI-152K. The block copolymer TI-82K presented the disordered state at 200 °C, whereas TI-291K was in the ordered state at 150 °C. With the Flory-Huggins interaction parameter between poly(4-trimethylsilylstyrene) and polyisoprene, which was evaluated by small-angle neutron scattering for the block copolymers, the TI phase behavior could be reasonably explained by mean-field theory.
Photoelectron Spectroscopy of the Contact between the Cathode and the Active Layers in Plastic Solar Cells: The Role of LiF

The surfaces and electrode interfaces of a polymer blend used in prototype solar cells have been characterized with photoelectron spectroscopy. The polymer blend in question is a 1:4 mixture of APFO-3:PCBM. Based on surface analysis of the pristine film we can conclude that the surface of the blend is a 1:1 mixture of APFO-3 and PCBM. The electrode systems studied are the widely used Al and Al/LiF contacts. LiF prevents formation at the Al/organic interface of Al-organic complexes that destroy the π-conjugation. In addition to this, there are two other beneficial, thickness dependent, effects. Decomposition of LiF occurs for thin enough layers in which the LiF species are in contact with both the organic film and the Al atoms, which creates a low workfunction contact. For thicker (multi)layers, the dipole formed at the LiF/organic interface is retained as no decomposition of the LiF occurs upon Al deposition.
Anticonvulsant properties of the total alkaloid fraction of Rauvolfia ligustrina Roem. et Schult. in male mice

Rauvolfia ligustrina Roem et. Schult (Apocynaceae), commonly known as "paratudo" and "arrebenta-boi" is a small tree found in Brazilian Northeastern. Previous studies have demonstrated depressant and anticonvulsant properties of the ethanol extract of Rauvolfia ligustrina. The aim of the present study was the determination of the lethal dose 50% (LD50) and the effects of total alkaloid fraction (TAF) of the aerial parts of R. ligustrina in animal models of convulsion. It was found that the acute toxicity of TAF was 127.8 (112.5-145.2) mg/kg (i.p.) in mice. TAF (20 mg/kg, ip) significantly increased (p < 0.05) the latencies of clonic seizures induced by pentylenetetrazol (PTZ) and picrotoxin (PIC). However, TAF did not protect the animals in maximal electroshock (MES) induced seizures. These results suggest that TAF of R. ligustrina possesses anticonvulsant properties.
Inactivation of Virus-Containing Aerosols by Ultraviolet Germicidal Irradiation

The increasing incidence of infectious diseases has prompted the application of Ultraviolet Germicidal Irradiation (UVGI) for the inactivation of viruses. This study evaluates UVGI effectiveness for airborne viruses in a laboratory test chamber by determining the effect of UV dosage, different nucleic acid type of virus (single-stranded RNA, ssRNA; single-stranded DNA, ssDNA; double-stranded RNA, dsRNA; and double-stranded DNA, dsDNA), and relative humidity on virus survival fraction after UVGI exposure. For airborne viruses, the UVGI dose for 90% inactivation was 339–423 μW sec/cm2 for ssRNA, 444–494 μW sec/cm2 for ssDNA, 662–863 μW sec/cm2 for dsRNA, and 910–1196 μW sec/cm2 for dsDNA. For all four tested, the UVGI dose for 99% inactivation was 2 times higher than that for 90% inactivation. Airborne viruses with single-stranded nucleic acid (ssRNA and ssDNA) were more susceptible to UV inactivation than were those with double-stranded ones (dsRNA and dsDNA). For all tested viruses at the same inactivation, the UVGI dose at 85% RH was higher than that at 55% RH, possibly because water sorption onto a virus surface provides protection against UV-induced DNA or RNA damage at higher RH. In summary, UVGI was an effective method for inactivation of airborne virus.
First-Principles Study of Dislocation Slips in Impurity-Doped Graphene

Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped graphene were examined. The effects of B and N doping on the GSFE were clarified and correlated with local electron interactions and bonding configurations. The GSFE data were then used to analyze dislocation dipole and core structure and subsequently combined with the Peierls–Nabarro (P–N) model to examine the role of doping on several key characteristics of dislocations in graphene. We showed that the GSFE curve may be significantly altered by the presence of dopants, which subsequently leads to profound modulations of dislocation properties, such as increasing spontaneous pair-annihilation distance and reducing resistance to dislocation slip. Our results indicate that doping can play an important role in controlling dislocation density and microscopic plasticity in graph.
Use of Piecewise Linear Continuous Optimal Control for Time-Delay Systems

By using piecewise linear continuous control, rather than piecewise constant control, excellent control can be obtained with the use of a relatively small number of stages. For nonlinear systems, the use of a multipass method in iterative dynamic programming (IDP) is convenient and effective in obtaining convergence to the optimum. However, a good initial control policy, which can be readily obtained by the use of Taylor series approximation and piecewise constant control, may be necessary. Computational experience with a two-stage CSTR system shows the viability of using IDP for typical chemical engineering systems with time delays