Miracle-dz/UniFAR-FTUs huggingface dataset:
Comparing Charge Transport Predictions for a Ternary Electrolyte Using the Maxwell–Stefan and Nernst–Planck Equations

In this work, we investigate and compare the Maxwell–Stefan and Nernst–Planck equations for modeling multicomponent charge transport in liquid electrolytes. Specifically, we consider charge transport in the Li+/I−/I3−/ACN ternary electrolyte originally found in dye-sensitized solar cells. We employ molecular dynamics simulations to obtain the Maxwell–Stefan diffusivities for this electrolyte. These simulated diffusion coefficients are used in a multicomponent charge transport model based on the Maxwell– Stefan equations, and this is compared to a Nernst–Planck based model which employs binary diffusion coefficients sourced from the literature. We show that significant differences between the electrolyte concentrations at electrode interfaces, as predicted by the Maxwell–Stefan and Nernst–Planck models, can occur. We find that these differences are driven by a pressure term that appears in the Maxwell–Stefan equations. We also investigate what effects the Maxwell–Stefan diffusivities have on the simulated charge transport. By incorporating binary diffusivities found in the literature into the Maxwell–Stefan framework, we show that the simulated transient concentration profiles depend on the diffusivities; however, the simulated equilibrium profiles remain unaffected.
Buying Time Promotes Relationship Satisfaction

Six studies (N = 2,285) highlight the role played by time-saving purchases—such as housecleaning and meal delivery services—in promoting relationship satisfaction. Study 1a provides initial survey evidence that time-saving purchases protect relationship satisfaction from the negative impact of stress. Study 1b provides a conceptual replication in a six-week longitudinal study, demonstrating that members of couples are less negatively impacted by stress on days when they make time-saving purchases. Next, we assess the role of time-saving purchases in changing how couples spend their time as a key mechanism driving the stress-buffering benefits of these purchases. For couples who do not make time-saving purchases, higher levels of stress are associated with spending less quality time together which in turn undermines relationship satisfaction. In contrast, couples who make time-saving purchases spend more quality time together—even under high levels of stress—thereby facilitating greater relationship satisfaction (Studies 2a and 2b). We offer further support for this mechanism by using experimental methodology to document that using money to buy quality time spent jointly is a necessary condition for time-saving purchases to benefit relationship satisfaction (Studies 3a and 3b). Together, these studies suggest a solution to the inevitable stress faced by couples: spend money to buy quality time, together.
Hypervalent Iodine–Catalyzed Cycloaddition of Nitrile Oxides to Alkenes

Abstract A new and convenient method for preparation of isoxazolines was developed by a catalytic cycloaddition of nitrile oxides generated in situ from aldoximes to alkenes in the presence of a catalytic amount of iodobenzene. In this protocol, iodobenzene was first oxidized into the hypervalent iodine intermediate by m-chloroperbenzoic acid, which then transformed aldoximes into nitrile oxides, and a 1,3-dipolar cycloaddition of nitrile oxides to alkenes to provide the isoxazolines in moderate to good yields. [Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications® for the following free supplemental resource(s): Full experimental and spectral details. ] GRAPHICAL ABSTRACT
Modeling an Enclosed, Turbulent Reacting Methane Jet With the Premixed Conditional Moment Closure Method

Here the premixed Conditional Moment Closure (CMC) method is used to model the recent PIV and Raman turbulent, enclosed reacting methane jet data from DLR Stuttgart [1]. The experimental data has a rectangular test section at atmospheric pressure and temperature with a single inlet jet. A jet velocity of 90 m/s is used with an adiabatic flame temperature of 2,064 K. Contours of major species, temperature and velocities along with velocity rms values are provided.The conditional moment closure model has been shown to provide the capability to model turbulent, premixed methane flames with detailed chemistry and reasonable runtimes [2]. The simplified CMC model used here falls into the class of table lookup turbulent combustion models where the chemical kinetics are solved offline over a range of conditions and stored in a table that is accessed by the CFD code. Most table lookup models are based on the laminar 1-D flamelet equations, which assume the small scale turbulence does not affect the reaction rates, only the large scale turbulence has an effect on the reaction rates. The CMC model is derived from first principles to account for the effects of small scale turbulence on the reaction rates, as well as the effects of the large scale mixing, making it more versatile than other models. This is accomplished by conditioning the scalars with the reaction progress variable. By conditioning the scalars and accounting for the small scale mixing, the effects of turbulent fluctuations of the temperature on the reaction rates are more accurately modeled.The scalar dissipation is used to account for the effects of the small scale mixing on the reaction rates. The original premixed CMC model used a constant value of scalar dissipation, here the scalar dissipation is conditioned by the reaction progress variable. The steady RANS 3-D version of the open source CFD code OpenFOAM is used. Velocity, temperature and species are compared to the experimental data. Once validated, this CFD turbulent combustion model will have great utility for designing lean premixed gas turbine combustors.Copyright © 2013 by Siemens Energy, Inc.
Optimal Field Approaches for Electrokinetic In Situ Oxidation Remediation

Numerical simulations were used to identify and evaluate optimum electrode configurations and approaches for electrokinetic in situ chemical oxidation (EK‐ISCO) remediation of low‐permeability sediments. A newly developed groundwater and EK flow and reactive transport numerical model was used to conduct two‐dimensional scenario simulations of the coverage of an injected oxidant, permanganate, and the oxidation of a typical organic contaminant (tetrachloroethene, PCE). For linear configurations of vertical electrodes, the spacing of same‐polarity electrodes is recommended to be about one‐third to one‐quarter of the anode–cathode spacing. Greater coverage could also be achieved by locating additional oxidant injection wells at the divergence of the electric field in linear electrode configurations. Horizontal electrodes allowed greater contact between the injected permanganate and PCE and resulted in faster degradation of PCE compared to vertical electrodes. Pulsed oxidant injection, closer electrode spacing, and electric field reversal also resulted in faster EK‐ISCO remediation.
Speciation and Complexation of Cadmium in Extracted Soil Solutions

We report the soil solution speciation of Cd in 64 field-collected contaminated soils containing between 0.1 and 38 mg Cd kg-1. The soils were analyzed for pH (3.5−8.1), soil organic matter (8.0−108 g C kg-1), total dissolved Cd (0.03−182 μg Cd L-1), dissolved organic carbon (1.5−12 mg C L-1), and free Cd2+ (10-10−2 × 10-7 M). Free Cd2+ activity in solution was determined using differential pulse anodic stripping voltammetry (DPASV), assuming DPASV is sensitive to easily dissociated inorganic ion-pairs and free Cd2+ while excluding organic complexes. The solid/liquid partition coefficient (Kd) varied over a range from 10 to 100 000, and the fraction of the dissolved Cd present in solution as the estimated free Cd2+ species varied between 0 and 60% but averaged about 20%. The dissolved concentrations of Cd and the free Cd2+ activity in the soil solutions of contaminated soils of different origins can be predicted with reasonable accuracy using a simple competitive adsorption model dependent on pH and total.
The Effects of Hardness Allele Pinb-D1b on the Flour Quality of Wheat for Japanese White Salty Noodles

Abstract We studied the effects of hardness allele Pinb-D1b on the flour quality characters for Japanese white salty noodles. With 110 doubled haploid lines derived from ‘Chugoku 140’ (hard, Pinb-D1b )×‘Chikugoizumi’ (soft, Pinb-D1a ), Pinb-D1b hard lines were found to have larger L* and a* of 60% flour colour, and smaller RVA breakdown than those of Pinb-D1a soft lines in addition to the higher flour yield, and larger average flour particle size. The Pinb-D1b allele is thus regarded to effectively improve milling efficiency and flour brightness. The inferior flour viscosity of Pinb-D1b lines is compensated for by introducing waxy allele(s) to increase viscosity by lowering amylose content.
Unit-cell refinement from powder diffraction scans

A procedure for the refinement of the crystal unit cell from a powder diffraction scan is presented. In this procedure knowledge of the crystal structure is not required, and at the end of the refinement a list of indexed intensities is produced. This list may well be usable as the starting point for the application of direct methods. The problems of least-squares ill-conditioning due to overlapping reflections are overcome by constraints. An example, using decafluorocyclohexene, C6F10, shows the quality of fit obtained in a case which may even be a false minimum. The method should become more relevant as powder scans of improved resolution become available, through the use of pulsed neutron sources.
Role of interface on the thermal conductivity of highly filled dielectric epoxy/AlN composites

The interface between filler and matrix has long been a critical problem that affects the thermal conductivity of polymer composites. The effects of the interface on the thermal conductivity of the composite with low filler loading are well documented, whereas the role of the interface in highly filled polymer composites is not clear. Here we report on a systematic study of the effects of interface on the thermal conductivity of highly filled epoxy composites. Six kinds of surface treated and as received AlN particles are used as fillers. Three kinds of treated AlN are functionalized by silanes, i.e., amino, epoxy, and mercapto group terminated silanes. Others are functionalized by three kinds of materials, i.e., polyhedral oligomeric silsesquioxane (POSS), hyperbranched polymer, and graphene oxide (GO). An intensive study was made to clarify how the variation of the modifier would affect the microstructure, density, interfacial adhesion, and thus the final thermal conductivity of the composites. It was f.
Precipitation and filtration of lignin from black liquor of different origin

The separation of lignin from black liquor is an attractive option in the pulp mill. Lignin extraction provides a modern mill with the opportunity of removing an energy surplus in the form of a solid biofuel. In pulp mills where pulp production is limited by the capacity of the recovery boiler introducing lignin separation can “de-bottleneck” the process and thus allow an increase in production. A well-known method for separating lignin from black liquor is precipitation by acidification. After precipitation, the lignin is filtered and further purified. The filtration properties of lignin precipitated from one single kraft black liquor was studied in a previous investigation. The present work expands that study to embrace several other black liquors of different types. It is shown here that the filtration properties, measured by the average specific filtration resistance, differ between black liquors. Black liquors that were concentrated using a membrane prior to precipitation were more difficult to filter than those taken directly from the evaporator train. Subjecting the black liquor to heat treatment before precipitation, however, improved filtration properties. In addition, black liquors, lignin filter cakes and filtrates were chemically characterized so that possible differences in organic composition could be detected.
Three-Dimensional Simulation of Steamflooding

This paper describes a 3-dimensional model for numerical simulation of steam injection processes. The model describes 3-phase flow of water, oil, and steam and heat flow in the reservoir and overburden. The method of solution effects simultaneous solution of the mass and energy balances and eliminates the need for iterating on the mass transfer (condensation) term. Laboratory data are reported for steamfloods of 5,780 cp oil in a 1/4 five-spot sand pack exhibiting 3-dimensional flow effects. These experiments provide additional data for the purpose of checking accuracy and assumptions in numerical models. Comparisons of model results with several sets of experimental data indicate a need to account for effects of temperature on relative permeability. Calculated areal conformance of a steamflood in a confined 5-spot is strongly dependent upon the alignment of the x-y grid axes relative to the diagonal joining injection and production wells. It has not been determined which, if either, of the 2 grid types yields the correct areal conformance. (30 refs.)
Grain Growth and Stress Relief in Thin Films

The effect of grain growth on stresses in films is discussed. Grain growth generally leads to stress relaxation when the film is under a compressive stress. When the initial grain size is below a critical value, grain growth can occur by normal boundary migration and generates a tensile stress in the plane of the film. Grain growth proceeds until a particular grain size is reached, at which the sum of the strain energy and surface energy is minimized. Further grain growth can occur if plastic flow relieves some of the strain energy. When the initial grain size is above the critical size, there is no minimum in the energy vs grain size relationship, and grain growth to infinite size can occur by normal boundary migration. In the presence of impurities, apparently anomalous intrinsic stresses in films may be produced.
Plasmon resonance broadening in small metal particles

A quantum mechanical method based on the Kramers–Heisenberg dispersion relation is used to evaluate the dielectric response of small metal particles, and thereby to determine the influence of particle size on the widths of the plasmon resonance line shapes. Several different particle shapes are considered (sphere, cylinder, rectangular prism, spherical shell, and cylindrical shell) and for each shape a free electron Schrodinger equation is used to determine conduction band energies and dipole matrix elements. The main emphasis in this work is on particle sizes large enough that only the first order deviations from the infinite size limit are important, and for such sizes we find that the size dependent contribution to the width can be expressed in terms of an effective length Leff. This effective length is found to depend on the direction of the external field relative to the particle symmetry axes, and on the shape of the particle. For compact shapes, Leff is accurately approximated by 0.65 Lav along eac.
Sharp bursts of high-flux reactive species in submicrosecond atmospheric pressure glow discharges

In this letter, the authors present an experimental study of the temporal characteristics of submicrosecond pulsed atmospheric glow discharges. Using electrical measurements and nanosecond-resolved optical emission spectroscopy, they show that a long initial period of each voltage pulse is spent building up space charges and is then followed by a large current pulse in the voltage-falling phase. Reactive plasma species such as oxygen atoms and OH radicals are produced in a train of sharp and independent pulses of 50–100ns wide. Finally, their production is shown to increase significantly as the voltage pulse width reduces or the repetition frequency increases.
Performance and stability of the organosilicon surfactant L-77: effect of pH, concentration, and temperature

Studies on the effect of the organosilicone surfactant Silwet L-77 (0.1% w/v) on uptake of [ 14 C]GA 3 (0.5 mM GA 3 , pH 3.0) by sour cherry leaves (Prunus cerasus L. Montmorency) showed a significant decline in GA 3 absorption when the treatment solution was prepared 12 h prior to application compared to a freshly prepared solution. Surface tension of a freshly prepared solution (22.4 mN/m) increased rapidly after a 76-min lag period. Gas chromatographic analysis revealed that Silwet L-77 degraded at pH 3.0 with a half-life of 43 min(.)
Two‐dimensional electron gas structures with mobilities in excess of 3×106 cm2 V−1 s−1

We have demonstrated that the mobility of two‐dimensional electron gas (2DEG) structures shows a gradual improvement with the number of uninterrupted growth runs in the molecular‐beam‐epitaxy system. Some, but not all, of this improvement can be attributed to the cleanup of the GaAs layers in the structure, and we suggest that there is a corresponding cleanup of the (Al,Ga)As which is also influencing the mobility. Once the system has passed the cleanup phase, a systematic trend of carrier density and mobility with undoped spacer thickness was observed, with a peak mobility at 4 K of 2.12×106 cm2 V−1 s−1 for a sheet carrier density of 2×10−11 cm−2 occurring at a spacer thickness of 800 A. A further increase in mobility was achieved by using a thicker region of doped (Al,Ga)As, thereby moving the ionized centers in the surface depletion layer further away from the 2DEG. This has enabled us to produce a sample with mobility at 4 K of 3.1×106 cm2 V−1 s−1 (at a sheet charge of 3.1×1011 cm−2)—the first time su.
La lipolyse dans le lait refroidi

HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. La lipolyse dans le lait refroidi Simonne Kuzdzal-Savoie, J. E. Auclair, R. Mourgues, David Langlois
Current Sheets in Two-Dimensional Potential Magnetic Fields - Part Two - Asymptotic Limits of Indefinitely Sheared Force-Free Fields

L'equilibre magnetostatique singulier capable de representer l'etat asymptotique envers lequel un champ de force nulle, semblable a une arcade, d'invariant x peut converger lorsque les points d'encrages de ses lignes sur le plan frontiere {z=0} sont indefiniment cisailles est etudie
van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study

In this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.
Properties and applications of Baytron (PEDT)

During the last 2 decades intensive development work was carried out into organic conductors world-wide. The initial problem encountered in respect of the processability of organic conductors has only recently been solved. Following this, industrial applications can now be opened up for these materials. A commercialy available product 3,4-polyethylene- dioxythiophene (PEDT), has been introduced which satisfies highly stringent requirements in terms of its combination of conductivity, stability and transparency. One application in which this new polymer can be used is in the antistatic treatment of plastics. This article describes treatment of this type, taking the coating of photographic film as an exemple.
COMPARISON OF CARDIOPULMONARY RESPONSES TO DETOMIDINE ADMINISTERED AS AN INTRAVENOUS STEADY-STATE INFUSION VS INTRAVENOUS BOLUS IN STANDING HORSES

Summary We compared the cardiopulmonary response to detomidine (DET) administered to two different groups of horses after IV steady-state infusion (n = 7) or IV bolus (n = 6) at similar plasma DET concentrations. Based upon previously reported kinetics, a computer predicted DET plasma concentrations and controlled an infusion pump which maintained steady-state arterial plasma DET for the infusion studies. These pharmacokinetics were used to estimate DET plasma concentrations at measurement times following IV bolus DET in the second group of horses. Cardiopulmonary measurements were made following 15 minutes of steady-state infusion and 30 minutes after IV bolus of DET. DET plasma concentration was estimated to be similar between A), 19 ng DET/ml plasma infusion and 30 minutes following an IV bolus dose of 10 γg DET/kg, (estimated plasma concentration 20.5 ng/ml), and B), 43 ng DET/ml plasma infusion and 30 minutes following an IV bolus of 20 γg DET/kg (estimated plasma concentration 42 ng/ml).
Optimization of the Extraction and Analysis of Natural Androgen Steroids and Their Metabolites in Urine by GC/MS and GC/FID

A multiresidue method was developed for screening, quantification, and confirmation of nine natural androgen steroids and their metabolites in urine. Steroids were first extracted from urine by solid phase extraction, enzymatically deglucuronated, re-extracted using a liquid/liquid extraction for purification, and finally acetylated for GC/MS and GC/FID analysis. Each step of sample preparation, as well as analysis, was optimized: solid phase extraction, liquid/ liquid extraction, and derivatization reaction … Therefore, a rugged sample preparation procedure was developed leading to extracts of sufficient purity (recoveries >66% and few matrix compounds). The whole methodology allowed reliable detection and quantification of the nine steroids at low concentration levels. Linearity and repeatability were established and were found to be satisfactory (R2 > 0.996, RSD < 11%). Finally, the method was applied to quantify compounds of interest in real samples collected from healthy volunteers and patients treated with 4-androstenedione or dehydroepiandrosterone.
Zinc concentrations in benthic foraminifera reflect seawater chemistry

We have measured Zn/Ca ratios in two taxa of Holocene-aged benthic foraminifera from throughout the world's oceans. Zn/Ca is controlled by bottom water dissolved Zn concentration and, like Cd/Ca and Ba/Ca, by bottom water saturation state with respect to calcite. Measurements on “live-collected” foraminifera suggest that the saturation effect occurs during growth and is not a postdepositional artifact. Zn/Ca could be a sensitive paleoceanographic tracer because deep water masses have characteristic Zn concentrations that increase about tenfold from the deep North Atlantic to the deep North Pacific. In addition, since Zn/Ca responds to a different range of saturation states than Cd/Ca, the two may be used together to evaluate changes in deep water carbonate ion (CO32−) concentration.