Miracle-dz/UniFAR-FTUs huggingface dataset:
Iron nanoparticles in situ encapsulated in biochar-based carbon as an effective catalyst for the conversion of biomass-derived syngas to liquid hydrocarbons

Biochar, a by-product from the fast pyrolysis of pine wood, was used as the support material for the synthesis of carbon-encapsulated iron nanoparticles. The nanoparticles were characterized for physicochemical properties by multiple morphological and structural methods (e.g., SEM, TEM, XRD, FTIR, and TPD). The Fischer–Tropsch synthesis (FTS) process was carried out to evaluate the catalytic activity of the nanoparticles on conversion of biomass-derived synthesis gas (bio-syngas) to liquid hydrocarbons. Characterization results revealed that the nanoparticles had core–shell structures with iron in situ encapsulated within a graphitic shell. Moreover, significant amounts of iron carbide (mainly Fe3C) were formed as an interface between the carbonaceous shell and the iron core. FTS tests indicated that such carbon-encapsulated iron nanoparticles possessed a high activity on conversion of bio-syngas and good selectivity towards liquid hydrocarbons (of which olefins were the dominant product). Over a 1500 h testing period, the nanoparticles showed striking stability against deactivation, with CO conversion maintained at about 95% and liquid hydrocarbon selectivity at about 68%.
Planar defects in β‐iron disilicide (β‐FeSi2) analyzed by transmission electron microscopy and modeling

Microplanar defects were observed in β-iron disilicide by transmission electron microscopy. They were identified as (100)[011]/2 intrinsic stacking faults by means of electron diffraction patterns and observed in high-resolution lattice images. A structural model of the faults is proposed here in setting the defect position at x = ¼ within the cell.
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

A flexible, high-level, composite approach based on coupled cluster theory has been used to predict the atomization energies and equilibrium structures of 13 small, first-row compounds. Each of the major components in this approach can be systematically improved, thereby providing a practical measure of the inherent uncertainty (or degree of convergence) in the final results. Comparison with Active Thermochemical Table data, which relies on a network of experimental and theoretical data, showed excellent agreement for the atomization energies. With the addition of the latest molecular systems to the Computational Results Database, the composite approach was found to yield a mean absolute deviation of 0.19 kcal mol−1 and a root-mean-square deviation of 0.31 kcal mol−1 across 142 comparisons. If the analysis is limited to experimental data with estimated uncertainties of 0.2 kcal mol−1 or less, the error metrics are cut in half. Similar good agreement is found with experimental structures, but the relative scarcity of accurate equilibrium structures limits the significance of the statistical analysis. Unavoidably, many of the comparisons could not be made with r e structural parameters. Explicitly correlated methods were found to be effective at replicating results obtained from the standard method with large basis sets, thereby reducing the high computational cost for several of the components.
High-pressure X-ray diffraction studies of light lanthanides

The (trivalent) lanthanides exhibit a common sequence of phases upon the application of pressure: hcp → dhcp → fcc → “distorted-fcc”. The “distorted-fcc”’ phase (d-fcc), observed in the light lanthanides is known to be related by geometric distortions to the fcc unit cell, yet the d-fcc phase has been reported to comprise of one or two structures, with no prevailing consensus as to the solution(s). This thesis contains a detailed study of the d-fcc phase of the light lanthanides Pr and Nd. High-pressure angle-dispersive powder-diffraction techniques were employed to systematically study the phases adopted by Pr (up to 25GPa) and Nd (up to 44GPa). Particular attention was paid to solving the d-fcc of each of these elements, the structure of which is very unclear in published work. In Pr, the d-fcc between 7 and 20GPa is shown to comprise of two phases, the solutions of which are shown to be hR24 (R3m) and oC16 (Ibam) for the regions 7-14GPa and 14-20GPa, respectively. The pressuredependence of each of these structures over their stability range is presented. Revisions to previously-published volume vs. pressure data are made, with a different value for the volume collapse at the 4f electron delocalisation transition reported. Similarly, the d-fcc phase of Nd, stable over the pressure range 16-40GPa, is studied in detail. Nd differs from Pr by undergoing a further transition, to a hP3 (P63) structure, on pressurisation above 40GPa, before transforming to a α-Uranium phase. The distorted-fcc phase is shown, like that of Pr, to comprise of two phases, hR24 (R3m) and oC16 (Ibam) for the pressure regions 16-26GPa and 26-40GPa, respectively. Data on Nd are presented up to the maximum pressure achieved, 44GPa. Data from a preliminary study of La are also presented, along with a brief report on attempts to prepare a single crystal of Pr within a diamond anvil cell, by laser annealing of a powder of Pr.
Alignment of Lamellar Block Copolymers via Electrohydrodynamic‐Driven Micropatterning

The alignment of lamellar block copolymers in cylindrical confinement is investigated. Liquefied polystyrene-block-poly(methyl methacrylate) copolymer films exposed to an electric field form micrometer-sized columns with the lamellae aligned parallel to the cylinder axis. The lateral arrangement of the lamellae is determined by the interplay of surface tension, lateral components of the applied electric field, and the bending of the lamellae.
Composition and properties of starches from Virginia-grown kabuli chickpea (Cicer arietinum L.) cultivars

Summary Composition and properties of seeds and starches from five Virginia-grown kabuli chickpea cultivars were investigated. The seeds had the average weight of 4.48 g per 10 g and volume of 641.2 mm3, and were rich in carbohydrate with starch as a principal constituent (59.2–70.9%). Resistant starch accounted for 7.7–10.4% of the total starch content. The composition and properties of the starches among the five cultivars were significantly different (P ≤ 0.05). All starches had a C-type crystalline structure. The degree of crystallinity ranged from 21.1% to 27.4%, gelatinisation temperature from 7.97 to 11.2 °C and gelatinisation enthalpies from 2.18 to 3.76 J g−1, and water absorption capacities from 90.7% to 117.5%. Different shapes and granule sizes were observed. Molecular weight of amylopectin was in the range of 6.35 × 108–11.6 × 108 Da. Cultivar ‘HB-14’ was superior to the other cultivars, when combining larger seed size, higher resistant starch level and better properties.
Electron Transport on Helium Films in Confined Geometry

In this work, investigations on the transport of electrons on liquid helium films through narrow channels using suitable substrate structures, microfabricated on a silicon wafer which resembles Field Effect Transistors (we call it He-FET) have been presented. The sample has Source and Drain regions, separated by a Gate structure, which consists of 2 gold electrodes with a narrow gap (channel) through which the electron transport takes place. The electron densities on the source and drain are determined directly by electrical method. For time-resolved measurements, a pulse of electrons from a small filament is first collected on the source area, and then the passage of this pulse through the channel of the split gate towards the drain is monitored. This allows determining the electron transport of surface state electrons in channels of various dimensions and for a wide range of electron densities. The study of the potential distribution across the He-FET sample results in a new model of number of saved electrons as a function of gate voltage. Therefore, this model helped much in understanding the whole 2-DES using He-FET and makes it easy to study the electron transport of such sample. This work can be summarized in the following points: a) we improved the maximum electron densities which have been observed for the He-FETs by making new samples with more defined structure dimensions, b) we did time resolved measurements which guided us to study the potential distribution across the sample, c) we studied the potential distribution across the sample which we used and which has been used by the people who work in this experimental set-up before in more detail, d) using this potential distribution studies, we developed a model of saved electrons as a function of gate barrier which could be used as a basic model to study the transport of surface state electrons, e) we used a new method to study the transport of the electrons on the liquid helium films by pulsing (opening the gate for a short time) the gate. f) some improvement in the experimental set-up were made and used for the first time, for example the step-motor which calibrated with the cylindrical capacitor to determine the helium level. so this work is done under defined conditions better than before. In general we are getting more insight into the system by studying the electron transport on helium films using such geometry.
Effect of inhibitor concentration and hydrodynamic conditions on the inhibitive behaviour of combinations of sodium silicate and HEDP for corrosion control in carbon steel water transmission pipes

Purpose – To study and compare the inhibition effects of eco‐friendly inhibitors of sodium silicate and 1‐hydroxyethylidene 1,1 diphosphonic acid (HEDP) in corrosion control and prevention of soft water discolouration (red water) in carbon steel pipelines.Design/methodology/approach – Electrochemical impedance and Tafel polarization measurements were used to study corrosion inhibition properties. The experiments were carried out under different concentration ratios of inhibitors. Different hydrodynamic conditions were applied to simulate pipeline fluid flow. Scanning electron microscopy (SEM) and EDAX analysis were used for surface studies.Findings – It was observed that corrosion inhibitor combinations under static conditions showed synergistic effects at low concentrations. The inhibition efficiency and synergistic behaviours of inhibitors were enhanced as the electrolyte turbulence was increased. In addition, the inhibitor concentration value required to reach maximum inhibition decreased. It was found.
A new open source software for the calculation of the liquid junction potential between two solutions according to the stationary Nernst-Planck equation

We describe an open source software which we have realized and made publicly available at the website http:\\jljp.sourceforge. net. It provides the potential difference and the ion fluxes across a liquid junction between the solutions of two arbitrary electrolytes. The calculation is made by solving the Nernst–Planck equations for the stationary state in conditions of local electrical quasi-neutrality at all points of the junction. The user can arbitrarily assign the concentrations of the ions in the two solutions, and also specify the analytical dependence of the diffusion coefficient of each ion on its concentration.
Homeotropic Alignment of a Discotic Liquid Crystal Induced by a Sacrificial Layer

A convenient method to induce face-on orientation of an alkoxy phtalocyanine discotic mesogen is described. The alignment is imposed by the confinement of the discotic thin films with a top sacrificial polymer layer that is easily removed by washing with a selective solvent, after thermal annealing. Thin films have been characterized by optical and atomic force microscopy, UV-Vis absorption spectroscopy, and grazing incidence wide angle X-ray scattering. The data converge in showing the central role of the sacrificial layer in promoting alignment with the planar molecules orienting parallel to the substrate in an essentially homeotropic arrangement over large lateral length scales and the persistence of this desirable alignment after removal of the layer.
Easy editing of Protein Data Bank formatted files with EMACS

A protein crystallographer typically spends a large proportion of time manipulating Protein Data Bank (PDB) formatted coordinate files. Of the many situations where such coordinate data must be altered for a particular purpose, a combination of a simple text editor and a number of programs is required. pdb-mode for EMACS provides a set of commonly used commands that allow many of these repetitive or trivial computational tasks to be performed within the environment of the EMACS editor, without recourse to writing temporary files and running external programs.
Miniaturized GC/MS instrumentation for in situ measurements: micro gas chromatography coupled with miniature quadrupole array and Paul ion trap mass spectrometers

Miniaturized chemical instrumentation is needed for in situ measurements in planetary exploration and other spaceflight applications where factors such as reduction in payload requirements and enhanced robustness are important. In response to this need, we are continuing to develop miniaturized GC/MS instrumentation which combines chemical separations by gas chromatography (GC) with mass spectrometry (MS) to provide positive identification of chemical compounds in complex mixtures of gases, such as those found in the International Space Station's cabin atmosphere. Our design approach utilizes micro gas chromatography components coupled with either a miniature quadrupole mass spectrometer array (QMSA) or compact, high-resolution Paul ion trap. Key design issues include high sensitivity, good MS resolution (0.5 amu FWHM or better), low power, robustness, low GC flow rates to minimize vacuum-pumping requirements, and the use of a modular approach to adapt to different environments. Among the potential applications for such instrumentation are in situ detection of astrobiology signatures (using air sampling or ground-drilling techniques), planetary aeronomy, and monitoring of cabin air during duration human flight.
Measurements of absolute total cross sections for charge transfer and electron detachment of halide ions on chlorine

Absolute total cross section measurements are reported for electron detachment and for reactive scattering between the halide ions (Cl−, Br−, and I−) and chlorine gas Cl2. The charge transfer and dissociative charge transfer cross sections are found to be very large at their maxima, which occur at a relative collision energy of about 13 eV. The electron detachment cross section for I−+Cl2 is anomalously low. Some energy loss spectra are reported for I−+Cl2. They exhibit substantial inelastic scattering which is consistent with the calculated potentials of Cl2.
Morphology of BaSO4 crystals grown at the liquid–liquid interface

Barite crystals were grown at the interface between an aqueous solution of Ba2+ ions and organic solutions of chloroform and hexane containing fatty acid/fatty amine molecules by reaction with sodium sulfate. The crystals grown at the interface in all cases had a nearly similar flat, plate-like morphology consistent with the barite structure. This morphology of the crystals resembles that of barite obtained during growth in solution in the presence of crystal growth inhibitors and is significantly different from that of barite crystals grown at the air–water interface. The use of interfacial effects such as dielectric discontinuity, finite solubility of the two solvents, etc., opens up exciting possibilities for tailoring the morphology of crystals at the liquid–liquid interface.
Grafted Carbon Fibers and Their Physico-Chemical Properties. Part II. Grafting of Liquid Crystalline Methacrylic Monomers onto Carbon Fibers and the Influence of an Applied Voltage to the Carbon Fiber Embedded in a Liquid Crystalline Matrix

ABSTRACT: Results of grafting reactions of a liquid crystalline (lc) monomer ontocarbon ﬁber surfaces are presented and compared with results of noncovalently bondedlc polymer, which is proved reproducible by scanning electron microscopy. Electro-optical investigations under a polarizing microscope hints of the possibility of changinglc polymer and lc low molecular mass matrix molecules properties by applying a certainvoltage to the carbon ﬁbers. Wetting and electrokinetic measurements were performedand correlated with grafting reaction parameters. Those investigations revealed anearly complete coverage of the carbon ﬁber surfaces by lc polymers. These measure-ments are suitable to characterize carbon ﬁbers modiﬁed by grafted or coated polymers. © 1999 John Wiley & Sons, Inc. J Appl Polym Sci 71: 1893–1904, 1999 Key words: grafting reaction; carbon ﬁber; liquid crystalline monomer and polymer;contact angle; zeta-potential INTRODUCTION As described in part I of this article, 1 grafting ofmethacrylic acid onto carbon ﬁbers can be easilyachieved by radically initiated bulk polymeriza-tion. The inﬂuences on modiﬁcation prior to graft-ing and the inﬂuences on the amount of initiatorto the behavior of the resulting surfaces werestudied.Besides non-lc monomers and polymers, lc ma-terial was also grafted onto carbon ﬁbers. Thiswas accomplished by 1,3-dicyclohexylcarbodiim-ide-activated esteriﬁcation of acidic surfacegroups present on the carbon ﬁber with lc mono-mers and polymers.
LABORATORY STUDY FOR THE REDUCTION OF CHROME (VI) TO CHROME (III) USING SODIUM METABISULFITE UNDER ACIDIC CONDITIONS

This report describes the results from RPP-PLAN-32738, 'Test Plan for the Effluent Treatment Facility to Reduce Chrome(VI) to Chrome(I1I) in the Secondary Waste Stream', using sodium metabisulfite. Appendix A presents the report as submitted by the Center for Laboratory Sciences (CLS) to CH2M HILL Hanford Group, Inc. The CLS carried out the laboratory effort under Contract Number 21065, release Number 30. This report extracts the more pertinent aspects of the laboratory effort.
Ablation Technique for Laser Ablation–Inductively Coupled Plasma Mass Spectrometry

A laser ablation technique has been developed for elemental and isotopic ratio analyses of solid materials using inductively coupled plasma mass spectrometry. Using a soft ablation technique developed in this study, reproducibility of the signal intensity and precision of the elemental and isotopic ratio measurement were successfully improved. The technique involves beginning the ablation at low laser power (lower than 1 mJ) and gradually increasing power to achieve a constant and stable signal. Using this method minimises the release of large fragments and removes the spiky and high intensity signal which is characteristic of conventional ablation techniques. The method eliminates the requirement for a pre-ablation signal prior to data acquisition and consequently analysis time and sampling depth can be minimised. In order to evaluate the versatility of the soft ablation technique, Pb:U isotopic and elemental data for zircon samples have been determined. Conventional laser ablation techniques for Pb:U abundance ratios show a serious fractionation effect because of the greater volatility of Pb. Using the soft ablation technique developed here, this elemental fractionation can be effectively minimised and the resultant Pb:U age data for zircon samples show excellent agreement with the U–Pb data obtained by thermal ionisation mass spectrometry or secondary ion mass spectrometry. The data presented here demonstrate clearly that careful control of the ablation process can produce accurate and precise elemental and isotopic analysis from 10–12µm crater pits.
Chemical Interactions of Dissolved Silica With Iron (II) and (III)

D silica is a major constituent of most natural waters; yet its significance in water quality transformations has remained largely undefined. One of the two most abundant elements in the earth's crust, silica is usually fourth or fifth highest in concentration of all dissolved species in natural fresh waters. It is thus important to develop systematic information regarding the effects of silica on the chemical and biologic characteristics of natural waters. In defining the role of dissolved silica in water quality transformations, it is essential first to obtain sufficient information regarding the chemical nature of the various species of silica which may exist under different conditions in dilute aqueous solution. Secondly, considerations must be given to the chemical interaction of these species with other major components of natural waters, and with the various materials added in the course of water treatment. This article describes some of the results of an investigation of several of the reactions of dissolved silica in dilute solution.
Quantitative and qualitative changes of organic matter in an Ando soil induced by mineral fertilizer and cattle manure applications for 20 years

Abstract The effects of continuous application of cattle manure on the quantity and quality of soil organic matter (OM) were investigated in an Ando soil (Melanudand). Surface soil samples were periodically taken from NPK and NPK+ manure (80, 160, and 320 Mg ha-1 y-1) plots over a period of 20 y. Particulate (>53 µm) and mineral-associated <53 µm) OM fractions were separated from the soil samples by sieving after:mechanical dispersion. For the NPK treatment, both the organic C and total N concentrations of the whole soil continued to decrease, the reduction reaching about 10% after 20 y. Manure application at the rate of 80 Mg ha-1 y-1 did not lead to an increase in the amounts of organic C and total N in the whole soil. In contrast, both the organic C and total N concentrations increased by the application of 160 and 320 Mg ha-1 y-1 manure. Manure application at the rate of 320 Mg ha-1 y-1 increased the organic C concentration by 30% and total N concentration by 48% after 20 y. The decrease in the organic C and total N concentrations in soil with NPK fertilization was attributed to a decrease in the amount of mineralassociated OM. Manure application increased significantly the amount of particulate OM, while it did not affect the amount of mineral-associated OM. It also resulted in a decrease in the C/N ratio of soil OM, especially of the particulate OM. The analysis of humic acids showed that manure application induced a decrease in the degree of humification and an accumulation of high molecular weight components. The quantitative'and qualitative changes of OM in the Ando soil upon manure application were mainly due to the accumulation of manure-derived particulate OM.