Miracle-dz/UniFAR-FTUs huggingface dataset:
Scales in single root water uptake models: a review, analysis and synthesis

Scales in transport of water to roots are compared with the length and volume scales by using the concepts associated with the representative elementary volume (REV). The possibility of a mismatch between model scale and system scale when using a Darcy‐Buckingham‐based model to describe soil water transport to a single root is evaluated. In the absence of a mismatch, the replication requirements for evaluating the Darcy‐Buckingham‐based model near a single root are discussed by using a synthesis of the elementary scales involved, including those for soil, plant and roots, and of the measurement device. By using REV scales from lattice‐Boltzmann simulations, the effective half‐root mean distance and the available measurement techniques, the evaluation of Darcy‐based single root uptake models is possible in roughly 50% of the combinations of soil‐ and root‐system properties. On the basis of an assessment of the scale characterizing natural soil variability, the number of replicates required to assess the average root water uptake profile near a single root is large, and either requires miniaturization of the measurement methods for the hydraulic transport characteristics, or very homogeneous (artificial) growing media with little variability. Variability of water uptake per unit root length will increase the number of samples required.
Evaluating capacities of GAC preloaded with natural water

Adsorption studies are conducted to determine how preloading a natural groundwater onto GAC affects the adsorption of cis-1,2-dichloroethene in small-scale and pilot-scale columns. Capacities are determined from batch-isotherm tests, microcolumns, and pilot columns, which are preloaded for various lengths of time. Breakthrough profiles from short-bed adsorbers and pilot columns provides information regarding the kinetics of adsorption. Some of the results are: adsorption capacity and kinetic rate decreases with increasing time of preloading, the preloaded microcolumns shows capacity reductions similar to that of the preloaded pilot columns, and preloaded column capacities are represented well by preloaded isotherms. The reduction in pilot-column capacity due to preloading for cis-1,2-dichloroethene is shown to be partially offset by using columns in series where the columns are only added when needed to contain the mass-transfer zone. For cis-1,2-dichloroethene, the increased run time due to adding columns may not be worthwhile in field applications, unless extensive preloading occurs before the contaminant arrives at the column.
Enhanced growth rate in atomic layer epitaxy deposition of magnesium oxide thin films

Thin films of MgO were deposited by atomic layer epitaxy (ALE) from bis(cyclopentadienyl)magnesium and water using soda lime glass and Si(100) as substrates. Deposition parameters were studied in the temperature range of 100–400 °C. A plateau of surface-controlled growth was observed at 200–300 °C with a growth rate of 1.16 A cycle −1 on both substrates which is almost a magnitude higher than the ALE growth rate obtained with β-diketonate-type precursors and ozone or hydrogen peroxide. The growth was studied in more detail at 300 °C to confirm the surface-controlled nature of the deposition process. The MgO films obtained were analysed by time-of-flight elastic recoil detection analysis (TOF-ERDA), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD) and atomic force microscopy (AFM) to determine chemical composition, crystallinity and crystallite orientation as well as surface morphology. Films deposited below 200 °C were amorphous but above that polycrystalline with (111) dominant orientation on both substrates. According to XPS and TOF-ERDA measurements the films were stoichiometric when deposited at 200–400 °C. Impurity levels of 0.1 at% for carbon and 0.5 at% for hydrogen were detected by TOF-ERDA when films were deposited at 300 °C. Film roughness was dependent on the deposition temperature. Deposition carried out at 250–350 °C produced films with rms values of 8–10 nm whereas the roughness of films deposited above or below this temperature range was 2–4 nm.
Evaporation and Decomposition Behavior of Pure and Supported Ionic Liquids under Thermal Stress

Ionic liquids (ILs) are widely discussed as alternative, sustainable solvents not only because of their unique chemical properties, but also because of their extremely low vapor pressure and – at least in some cases – relatively high thermal stability. In this work the vapor pressure data and kinetics of decomposition are presented for some selected pure and supported ionic liquids. Based on these results general strategies to determine the volatility and stability of pure and supported ILs as well as criteria for the maximum operation temperature with regard to decomposition and evaporation are introduced.
Thermogravimetric analysis on global mass loss kinetics of rice hull pyrolysis

Pyrolyses of rice hulls were performed in a thermogravimetric analyzer from room temperature to 1173 K at heating rates of 10, 30, 60, and 100 K/min. The global mass loss during rice hull pyrolysis was modeled by a combination of the volatile evolutions of four independent parallel lumps: one for moisture and the other three for nonmoisture volatiles. The decomposition of each lump was characterized by a single reaction, first-order with respect to the amount of volatile yet to evolve. The moisture lump evolves mainly at low temperatures with an activation energy of 48 kJ/mol. The activation energies for the evolution of the nonmoisture volatile lumps, which are attributed to the decompositions of hemicellulose, cellulose, and lignin, are 154, 200, and 33 kJ/mol, respectively. Excellent agreement between the experimental data and model predictions was found.
Modeling zero-gravity distillation

Zero-gravity distillation (ZGD) is a recently reported operation, where capillarity is the basic driving mechanism. ZGD is conceptualized in terms of first principles. The resulting model consists of two partial differential equations for liquid and vapor compositions coupled to algebraic equations for gas-liquid interface equilibrium, mass flux, and buble-point conditions. The model exhibits the interplay of capillarity, mass transfer, and phase equilibrium. With a standard finite-element technique, the partial differential equations are discretized, and the resulting algebraic system is solved with a standard method
Effects of Liquid Electrolytes on the Charge–Discharge Performance of Rechargeable Lithium/Sulfur Batteries: Electrochemical and in-Situ X-ray Absorption Spectroscopic Studies

A sulfur/carbon composite has been prepared to serve as a cathode for lithium/sulfur batteries. The effects of seven different liquid electrolytes on the electrochemical performance were investigated using galvanostatic discharge–charge tests on coin cells. The electrolytes included ether, sulfone, and carbonate solvents with common lithium salts. It was found that the solvent plays a key role on the electrochemical performance of the lithium/sulfur battery cathode while the lithium salt has no significant effects. Additional characterization, using in situ sulfur K-edge X-ray absorption spectroscopy (XAS), provided insights into the soluble sulfur species in the discharged and charged batteries. We find that the use of low-viscosity ethereal solvents results in a more complete reduction of soluble polysulfides, while soluble polysulfides remained more oxidized in viscous ethereal solvents. Moreover, XAS revealed that reduced sulfur species chemically react with carbonate-based solvents, making this class.
Variables Influencing the Precision of Laser-Induced Breakdown Spectroscopy Measurements

Several factors influence the precision of laser-induced breakdown spectroscopy (LIBS) measurements. This paper reports on the effect of emission signal temporal development, sample translational velocity, number of spectra accumulated, laser pulse stability, detector gate delay, surface roughness, and use of background correction on LIBS precision. The results are presented in two formats: within measurement/shot-to-shot precision (intra-measurement) and between measurement precision (inter-measurement). The data indicate that intra- and inter-measurement precision are optimized under different conditions. The best precision obtained was 0.03%.
Conformation of interacting lysozyme by polarized and depolarized light scattering

The fluctuations of the polarized and depolarized light scattered by lysozyme solutions in acetate buffer and in 60% w/w glycerol–acetate mixtures have been studied by measuring the correlation function with a resolution of 12.5 ns. This result has been achieved by processing two replicas of the same scattered signal with two separate detectors and computing their cross correlation. The correlograms have been investigated at various temperatures and protein concentration at pH≃4.6 and buffer ionic strength ≃45 mM. The rotational relaxation times obtained from depolarized scattering have been found to lie in the range 150–400 μs, depending on the solution temperature, and no appreciable concentration dependence has been observed. On the other hand, the mutual translational diffusion coefficients derived from polarized scattering have been found to be strongly dependent on protein concentration. The main result is that the protein hydrodynamic radius, obtained by polarized photon correlation measurements is.
Non-equilibrium electronic and vibrational kinetics in H2-N2 and H2 discharges

In the first section of this paper, the results from a systematic theoretical study describing the electron kinetics and the heavy particle kinetics of H2 in glow discharges through H2-N2 mixtures are presented. The results show that the collisional interactions between the vibronic states of H2, N2 are highly nonlinear, and that they strongly affect the dissociation, ionization, gas heating, discharge impedance and power loading. It is shown that at low discharge currents ( 1 Torr), and approximately=10-80%H2-N2 gas mixture composition, quenching of the excited electronic states of N2 by H2 is the dominant dissociation channel of H2 in %H2-%N2 discharges. The results further demonstrate that the dissociation balance and the electronic/ionization balance in these molecular glow discharges are strongly coupled and that neither can be studied independently of the other. In the second section of this study, a revised kinetic analysis of the formation of atomic H- negative ions in volume sources is presented. A new process for the production of H- is introduced in the analyses. Using data derived from recent experiments, it is shown that the contribution to H- formation from dissociative attachment to the high Rydberg states of H2 is comparable to (or greater than) that from H2(X1 Sigma g+,V). This additional source term for H- production may resolve some of the problems in understanding the H- densities in low-pressure H2 plasmas.
Cure kinetics of epoxy resin using 1,2,4,5-benzenetetracarboxylic acid/2-ethyl-4-methylimidazole salt as a latent hardener

Abstract 1,2,4,5-Benzenetetracarboxylic acid/2-ethyl-4-methylimidazole (PMA/2E4MI) salt was prepared as a latent hardener for epoxy resin, and Fourier transform infrared was used to characterise its structure. The thermal latent curing property of PMA/2E4MI salt in diglycidyl ether of bisphenol A epoxy resin was investigated by storage stability, gelation time and differential scanning calorimetry measurements. The non-isothermal cure processes of diglycidyl ether of bisphenol A epoxy resin using PMA/2E4MI as a latent hardener in comparison with a common hardener, 2E4MI alone, were analysed adopting the Avrami and Arrhenius methods. The methods revealed a transition temperature (Ttr) at which the cure reaction mechanism showed a significant change. The obtained apparent activation energy (Ea) values of diglycidyl ether of bisphenol A cured with PMA/2E4MI were obviously larger than those of diglycidyl ether of bisphenol A cured with 2E4MI, especially in the early reaction stage. The results suggested that PMA/2E4MI salt possesses thermal latent curing properties for epoxy resins.
High‐efficiency focusing of hard X‐rays exploiting the quasi‐mosaic effect in a bent germanium crystal

A germanium crystal was bent through a grid of superficial grooves, manufactured on the sample surface. The resulting diffraction planes were bent thanks to quasi-mosaicity, which is an effect of mechanical anisotropy in crystals. High integrated diffraction efficiency was achieved in symmetric Laue geometry with a monochromatic X-ray beam set at 150 and 300 keV. It is demonstrated that the sample is capable of efficiently focusing X-rays. Such crystals can be used as optical components to focalize X- and γ-rays in a high-resolution Laue lens.
A novel foaming approach to prepare porous superabsorbent poly(sodium acrylic acid) resins

A system composed of surfactant and foam stabilizer is used in preparing porous superabsorbent resins (SARs) of poly(sodium acrylic acid) (PAA-Na), which is obtained by free-radical solution polymerization of partially neutralized acrylic acid with mechanical agitation of eggbeater. Different types of surfactant, including anionic surfactant sodium n-dodecyl benzene sulfate (SDBS), cationic surfactant cetyltrimethyl ammonium bromide, and nonionic surfactant alkylphenols poly(oxyethylene) (OP-10), are used as blowing agent to produce pores by mechanical agitation, and triethanolamine (TEA) is used to act as foam stabilizer agent. The results show that a synergistic effect of SDBS with TEA is obtained and the packing density is decreased, which could be proved by the clearly porous morphology, and the water absorbing capacity of SARs is enhanced. As a result, such method can get PAA-Na SARs without any organic solvents, which provides an environmentally beneficial way to prepare SARs for hygiene and biomedical products. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015, 132, 41298.
BLANC: the program suite for protein crystallography

The BLANC program suite is a set of programs which can be used for macromolecular structure determination by X-ray crystallography. The suite is designed to provide experienced crystallographers and students with a number of simple tools, at the same time allowing the building and testing of new algorithms. Besides a set of small programs, the BLANC system introduces so-called superprograms which represent larger programs composed of several smaller ones. They utilize the so-called black-box principle, requiring minimum preparation or intervention from a user. The programs are written in standard Fortran77 and communicate with each other by the standard BLANC data files. The package has been ported to all the major platforms such as UNIX, VMS and DOS. A current version of the suite is distributed by anonymous ftp.
Evidence for the Heterogeneity of Glycol Lignin

Glycol and kraft lignins have been fractionated by solvent extraction using a sequence of organic solvents of increasing hydrogen-bonding capability. A comparison between the fractions from both lignins has been made in terms of yield, elemental analysis, Fourier transform infrared spectroscopy, and molecular weight distribution. In addition, the glycol lignin and its fractions were further characterized by methoxyl and total hydroxyl group determination, as well as by I3C NMR spectroscopy. The heterogeneity of glycol lignin is particularly demonstrated. More importantly, 26% of this lignin has been found to consist of a low molecular weight fraction soluble in ethyl acetate, which is richer in guaiacyl units and hydroxyl groups than the other fractions. This fraction is not present in Indulin AT kraft lignin.
Degradation of Azinphos-ethyl in Apples Stored in Different Conditions

Residual levels of the pesticide azinphos-ethyl were studied in an experiment on field-sprayed Grand-Smith apples. The pesticide was applied according to manufacturer recommendations. Apples received a single spraying at a rate of application of 60 g of active ingredient/100 L. Residues were determined with a simple gas chromatographic method using a 30 m glass capillary column and an NP detector. The recovery of azinphos-ethyl was 87−123%, and the limit of determination was 0.005 mg/kg. The decomposition of azinphos-ethyl was studied in apples remaining on the trees after spraying and in apples harvested and stored under ambient temperature conditions, in refrigerated rooms, and in controlled atmosphere (CA) rooms. The results show that there exists a delayed residue decline during postharvest storage compared to that for apples remaining on the trees. From the experimental results, best fit curves were determined and kinetic equations, rate constants, and half-lives were calculated. Half-lives and times.
HIGHER-SPIN PI MULTIRADICAL SITES IN DOPED POLYARYLAMINE POLYMERS

P-Doping of conjugated polymers based on an extended m-phenylenediamine motif produces a disperse population of ferromagnetically coupled spin clusters. To increase the average size of these spin clusters variations have been explored both in the structure of the polymer and in the method of doping. Introduction of ferromagnetic spin coupling ‘2,7 through the naphthalene nucleus’ rather than ‘1,3 through the benzene nucleus’ has been investigated as have variations in the aryl core/alkyl side chain ratio but the biggest improvements were achieved by adopting a doping procedure in which thin films of the polymer were exposed to gaseous antimony pentachloride. A thin film (ca. 1 µm thick) of the polymer obtained by the Pd0-mediated coupling of 1,3-dibromo-5-tetradecylbenzene with tris[2-butoxy-4-(dihydroxyboranyl)phenyl]amine was exposed to gaseous antimony pentachloride. Under these conditions 40–60% of the potentially dopable sites were oxidised to the amminium ion (N˙+) level. A Brillouin function fit to the field dependence of the magnetisation of this doped polymer at 2 K corresponds to behaviour equivalent to a nonet (S = 4) pi multiradical.
Calculated yields and fluctuations for electron degradation in liquid water and water vapor

Two sets of physical interaction cross sections for detailed electron track‐structure calculations in liquid water and water vapor have been used to investigate the possible magnitude of phase‐dependent differences in the primary yields of ionizations and their fluctuations produced during complete slowing down of electrons in the energy range from 10 eV to 10 keV. For fast electrons the calculated values of the mean energy absorbed per ion pair are 25.8 eV/ip for the liquid as compared to 30.0 eV/ip for the vapor; both results are consistent with experimental data. A similar phase effect is found in the ionization yields from each molecular subshell, since essentially the same partitioning of the total ionization cross section has been used in the calculations for the liquid and the vapor. The relative fluctuations of the ionization yields as described by the Fano factor are 0.15 for the liquid and 0.25 for the vapor; the Fano factors for each single molecular orbital are typically between 0.7 and 0.9 in.
Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation†

Review publications show the advantages of using quantum Monte Carlo (QMC) methods when bonding interactions are modified and consequently, where the electron correlation energy varies and needs to be evaluated accurately. This article considers a model efficient metal catalyst for reactions of carbon monoxide. The ultimate aim is to help design industrially useful catalysts, since the reaction with water produces hydrogen gas selectively, that is, a clean fuel and a sustainable energy source. To narrow the gap between the industrial process and calculation, a model of platinum/oxide is studied. It is mimicked here by copper with and without adsorbed oxygen. Periodicity as well as a validated pseudo-potential are used to limit the number of active electrons considered. A suitable code to carry out this task is CASINO. Furthermore, this code scales linearly to 100,000 processors and possesses a shared memory facility so that it is well-suited to runs on the Blugene/P. It has been in production on such computers since early in 2011. A mixed plane-wave/exponential type orbitals (ETO) basis is used for the systems studied. Plane waves are well-suited to periodic solid substrates and a linear combination of ETOs for molecules. The atomic orbitals have direct physical interpretation, i.e., Coulomb Sturmians and hydrogen-like orbitals. Their radial nodes are shown to be essential in obtaining the vitally important accurate QMC trial wave-functions. Until 2008, ETO products on different atoms were difficult to manipulate for the evaluation of two-electron integrals. Coulomb resolutions provide an excellent approximation that reduces these integrals to a sum of one-electron overlap-like integral products that each involve orbitals on at most two centers. They are thus readily evaluated. Only these integrals need to be re-evaluated to change basis functions. In this article, QMC-VMC variational optimisation is used with a quasi analytic two-electron and nucleus correlation factor. The QMC diffusion Monte Carlo methodology is applied to adsorbed carbon monoxide and some of its reactions. © 2012 Wiley Periodicals, Inc.
Fabrication of nanometer-size Si wires using a bevel SiO2 wall as an electron cyclotron resonance plasma etching mask

We have investigated a fabrication technique of nm size Si wires utilizing a bevel SiO2 wall on a (111) surface as an electron cyclotron resonance (ECR) plasma etching mask. The bevel (111) surface is obtained by anisotropic etching of a (100) silicon-on-insulator layer. Small-size Si wires of around 20–25 nm are successfully obtained underneath the bevel SiO2 wall. It is shown that a local oxidation of silicon process to form the bevel SiO2 wall affects the cross-sectional shape of the small-size Si wires in the ECR plasma etching process. It is also indicated that a self-limiting oxidation takes place in such small-size Si wires. By thermal oxidation of the small-size Si wires, an ultrasmall cross-sectional size of around 1×nm2 is realized. In addition, a Coulomb blockade effect is observed in an experimental nm size Si wire metal-oxide-semiconductor field-effect transistor.