Miracle-dz/UniFAR-FTUs huggingface dataset:
Chemisorption of Transition-Metal Atoms on Boron-and Nitrogen-Doped Carbon Nanotubes : Energetics and Geometric and Electronic Structures

The well-defined binding between transition-metals (TM) and the sidewall of carbon nanotubes (CNTs) plays a key role in the performance of CNT-based nanoelectronics, as well as the stability of catalysts used in either heterogeneous catalysis or fuel-cell electrocatalysis. Spin-polarized density functional theory calculations demonstrate that either boron or nitrogen doping can increase the binding strength of TM atoms with single-wall carbon nanotubes (SWCNTs), and comparatively, boron doping is more effective. The binding nature can be identified as chemisorption, based on the magnitude of the binding energy and the formation of multiple bonds. The chemisorbed TM atoms can modify the electronic structure of the doped nanotubes in various ways, depending upon the TM and helicity of the CNT, rendering the TM/doped-SWCNT composite viable for a wide range of applications. A total of 11 technologically relevant TMs adsorbed on two distinct and stable doped-SWCNT models have been investigated in this study. T.
Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation

The Poisson-Boltzmann (PB) equation is enjoying a resurgence in popularity and usefulness in biophysics and biochemistry due to numerical advances which allow the equation to be rapidly solved for arbitrary geometries and nonuniform dielectrics. The great simplification of PB models is to use the mean electrostatic potential to give an estimate of the potential of mean force (PMF) governing the distribution of the mobile ions in the solvent. This approximation enables both the mean potential and mean ion distribution to be obtained directly from solutions to the PB equation without performing complex statistical mechanical integrations. The nonlinear form of the PB equation has greater accuracy and range of validity than the linear form, but the approximation of the PMF by the mean potential creates theoretical difficulties in defining the total electrostatic energy for the former. In this paper we use the calculus of variations to provide a unique definition of the total energy and to obtain expressions for the total electrostatic free energy for various forms of the PB equation. These expressions involve energy density integrals over the volume of the system. Various equivalent expressions for the total energy are given and the physical meaning of the different terms that appear is discussed. Numerical calculations are carried out to demonstrate the feasibility of our approach and to assess the magnitude of the various terms that arise in the theory. Both the more familiar charging integral and the energy density integral methods can be applied to the PB equation with equal accuracy, but the latter is much more efficient computationally. The energy density integral involves the integral of the excess osmotic pressure of the ion atmosphere. The various forms of the PB equation which have been most widely discussed to date because of the availability of analytical solutions are shown to be special cases where the osmotic term is absent.
Conversion of Lignin with Supercritical Water−Phenol Mixtures

The decomposition of lignin was examined in supercritical water with and without phenol at 673 K. In the absence of phenol, the yield of tetrahydrofuran (THF)-insoluble (TIS) products decreased and the molecular weight distribution of THF-soluble (TS) products shifted toward lower molecular weights as the water density increased. The increase in water density enhanced the lignin conversion. In the presence of phenol, the yield of TIS products was lower and the molecular weight distribution of TS products shifted toward lower molecular weights than those in the absence of phenol. Some alkylphenols were obtained only in the presence of phenols, because of the reaction of phenol with the decomposition products. These results show that the reaction of phenol with reactive sites occurred in supercritical water and suppressed cross-linking reactions among reactive sites of large fragments. This promoted the decomposition of lignin to lower-molecular-weight compounds.
Distillation columns containing structured packings: a comprehensive model for their performance. 1. Hydraulic models

A mechanistically-based model has been developed to aid the analysis and design of distillation columns containing structured packings of the corrugated plate type. The model encompasses the important, and related, parameters of liquid holdup, pressure drop, flooding, and mass-transfer efficiency. Since it deals with the countercurrent contacting of liquid with gas or vapor, the model may also be applied to absorption or stripping processes. The model is developed from a consideration of the interaction of falling liquid films with upflowing vapors and thus takes into account the flow and physical property characteristics of the systems as well as geometric variables such as corrugation angle and surface enhancement. In this paper (part 1) the model is developed and applied to several sets of liquid holdup and pressure drop experimental data, including new data provided by the authors. The second paper in the series will deal with mass-transfer characteristics, with the model being shown to be dependent on the hydraulic aspects described in part 1. The information provided in these papers should have direct application to new designs, retrofits, or optimization of existing equipment.
Transformations of phosphorus during incubation of beech leaf litter in the presence of oxides

Some minerals have large PO43− sorption capacities. However, we do not know how these mineral phases influence the speciation of organic P when organic matter decomposes. To characterize the interactions between mineral phases and organic P species, we incubated mixtures of beech leaf litter and Fe oxide, Al hydroxide, birnessite, and quartz sand. The samples were extracted with NaOH‐NaF and analysed by 31P nuclear magnetic resonance (NMR) spectroscopy. Phosphate mono‐and diesters gave the most prominent signls in the 31P NMR spectra. During incubation, the proportion of the monoester P decreased, whereas that of the diester P increased. Since NMR intensities assigned to teichoic acids increased, it seems that microbial P accumulated during incubation. The synthesis of microbial compounds was strongest in the presence of Fe oxide. All mineral phases investigated gave rise to a resonance in the 31P NMR spectra which was not present in the control treatment to which the mineral phases had not been added. The resonance was tentatively assigned to sugar diesters, which probably originated from organo‐mineral interactions.
Theory of deformation and strain-induced crystallization of an elastomeric network polymer

A new theory of deformation and strain induced crystallization of network polymers has been developed. The effects of lattice vacancies, variation in distribution of trans and gauche bond conformations in stretched amorphous polymers, and the crystallite orientation in the partially crystalline stretched vulcanizate were considered in the evaluation of their partition functions. Stress-extension ratio relationships were evaluated for the amorphous and semicrystalline polymers. The rise in melting temperature due to strain induced crystallization is discussed. The new theory seems to be in closer agreement with the actual strain-induced crystallization process than earlier research.
Assembly of Colloidal Crystals with Well-Characterized Pair Interaction Potentials.

x Chapter 1 Introduction 1 1.1. Colloids and Forces 1 1.2. Colloidal Interactions 3 1.3. Assembly of Colloidal Particles 6 1.4. Overview of Dissertation 8 References 10 Chapter 2 Pair Interaction Potentials by Extrapolation of Confocal Microscopy Measurements of Collective Structures 13 Chapter Summary 13 2.
New Sesquilignans from Arctium lappa L. The Structure of Lappaol C, D and E

properties; C30H34O10 (amorphous powder; m/e M+-2H2O found 518.1964, calcd. 518.1939); [a]' -55° (c=1.0, CH3OH); UV ƒÉCH3OHmax 284 nm (ƒÃ8800); IR v` 3430, 1760, 13 max 1600, 860, 820 cm-1; NMR (90 MHz) ƒÂCDCl3TMS 2.51 (4H, m, ArCH2), 2.90 (2H, m, -CH-CH-) 3.48 (3H, m, -_? _2OH), 3.82 (9H, s, OCH3), 4.16 (2H, m, -CH,OCO-), 5.13 (1H, d, J=7 Hz, _? _-OH), 6.32-6.96 (8H, m, ArH). The UV spectrum (e 8800 at 284 nm) of 1 indicates the presence of three aromatic rings, the sesquilignan system. The mass spectrum pattern of 1 is almost identical with that of lappaol A (2). The NMR spectrum is very similar to that of lappaol A except the signal at 6 5.13 which shifted to a higher field compared with that of lappaol A (6 5.55). Methylation of 1 with dimethyl sulfate gave a methylated compound, whose spectral data are identical with those of the permethylated compound (3) derived from lappaol A (2). Acetylation of 1 with acetic anhydride in pyridine yielded a pentaacetate 4, C40H44O15 (amorphous powder,m/e M+764), [a]' -25.45° (c=1.0, CH3OH); UV ƒÉCH3OHmax 281 nm (e 9200); IRƒËKBrmax 1770, 1600, 830cm-1; NMR (90MHz) ƒÂCDCl3TMS 1.94, 1.98 (each 3H, s, CH3CO), 2.27
Development and Evaluation of a PM 10 Impactor-Inlet for a Continuous Coarse Particle Monitor

Conventional PM 10 inlets available operate at a flow rate of 16.7 l/min. The purpose of this study was to develop and test a PM 10 inlet designed to operate at 50 l/min to be used with a recently developed continuous coarse particle monitor (Misra et al.). Laboratory tests using polystyrene latex particles established the inlet's 50% cutpoint at 9.5 w m. Further evaluation of PM 10 inlet was performed in a wind tunnel at wind speeds of 3, 8, and 24 km/h. Tests showed that the 50% efficiency cutpoint as well as the very sharp particle separation characteristics of the inlet were maintained at these wind speeds. Field evaluation of the PM 10 inlet was performed in Riverside and Rubidoux, CA. A 2.5 w m cutpoint round nozzle virtual impactor was attached downstream of the developed PM 10 inlet. The Dichotomous PM 10 Partisol Sampler, operating at a flow rate of 16.7 l/min was used as a reference sampler. The Dichotomous Partisol uses an FRM PM 10 inlet operating at 16.7 l/min to remove particles larger than 10 w m in aerodynamic diameter. Commercially available 4.7 cm Teflon filters were used in both the Partisol and the PM 10 inlet to collect particulate matter (PM). Results showed good agreement between coarse PM (2.5-10 w m) mass concentrations measured by means of the PM 10 inlet and Partisol. Chemical analyses showed excellent agreement between coarse PM concentrations of Al, K, Si, Ca, and Fe obtained by the two samplers. The agreement also persisted for nitrate and sulfate. Finally, the excellent agreement between coarse concentrations of the PM 10 inlet and Partisol persisted for wind speeds up to 19 km/h.
Persistence kinetics of endosulfan, fenvalerate, and decamethrin in and on eggplant (Solanum melongena L.)

Persistence studies of endosulfan, decamethrin, and fenvalerate in and on fruits and leaves of eggplant along with cropped soil under field conditions of eastern India were undertaken after spraying at the recommended and twice the recommented rates. The initial deposits of applied insecticides on average were higher on leaves than on fruits and least on soil. Residues of endosulfan and fenvalerate in and on fruit were below the tolerance level of 2 ppm as specified by FAO/WHO immediately after application of the recommended rate, whereas decamethrin required 4.32 days to decrease below the tolerance level at the same application rate as endosulfan and fenvalerate
Soil Carbon and Nutrient Accumulation under Forest Plantations in Jharkhand State of India

The decrease and degradation of the tropical forests affect not only the production of timber but also the global environment in a large scale. The ability of soil to sustain and its supply of nutrients to a growing forest are controlled by a complex of biogeochemical processes. The purpose of the present study aims to assess the degraded forest fringe areas, to promote plantations of various types and to evaluate their impacts on the soil nutrients and carbon content accumulation. The soil organic carbon (SOC) and nutrient content were evaluated and compared between plantations of mixed native species (MNS), some native tree species as Shorea robusta, Dalbergia sissoo, Dendrocalamus spp. , certain agro-forestry species and some exotic varieties. The impacts of the plantations on the SOC and the nutrients were firstly analyzed through comprehensive chemical analyses and the results were compared with the soil samples collected prior to plantation forestry. Significant changes were observed in SOC content, in nutrients, and in amounts of exchangeable cations. Soil carbon levels were highest under the MNS, Dendrocalamus and Tectona grandis stands and lowest under D. sissoo and Terminalia arjuna. Total N showed highest levels under Dendrocalamus and Pongamia pinnata and significantly higher in stands of native species; lowest total N level was observed in D. sissoo plantations. The C/N ratios of the soil varied between 9.2 and 13.5 among the exchangeable cations. Ca 2+ recorded the maximum levels and Na + showed the lowest levels.
Application of Cross-Flow Microfiltration for the Treatment of Combined Sewer Overflow Wastewater

Application of cross-flow microfiltration with and without backpulsing is evaluated for the treatment of dilute primary sewage effluent simulating combined sewer overflow wastewater. Four alpha alumina ceramic membranes of various pores sizes (0.2-5.0μm) were tested to understand the impact of cross-flow velocity and transmembrane pressure on the permeate water quality and flux rate. The 0.2 and 0. 8μm membranes produced a permeate water quality that is likely to be suitable for surface water discharge. The combination of permeate chemical and biological water quality and long-term flux rates suggest that a 0.2μm membrane would be the most appropriate membrane for the treatment of combined sewer overflow wastewater within sewersheds.
Preparation of Novel Ionic Liquids and Their Applications in Brominating Reaction

Novel acidic ionic liquids, 1-(ω-sulfonicacid)propyl-3-methylimidazolium bromide ((HSO3pmim)Br)and 1-(ω- sulfonicacid)butyl-3-methylimidazolium bromide ((HSO3bmim)Br), were prepared and used as brominating agents, catalysts and solvents in the synthesis of 1,7-dibromoheptane, respectively. 1,7-dibromoheptan with a yield of 95% was obtained at 100 o C for 2 h by simple phase separation. The acidic ionic liquid (HSO3pmim)Br was recycled for 5 times and the yield of 1,7-dibromoheptane did not decrease remarkably, which indicates that catalysts still maintain good selectivity and activity after recycling. The structure of the acidic ionic liquid (HSO3pmim)Br was characterized with IR, and it was found that (HSO3pmim)Br had stronger acidity than other ionic liquid.
The Effect of Endogenous and Exogenous Estradiol-17β on the Release of Prostaglandin F2α from the Ovine Uterus

Utero-ovarian vein blood was collected via indwelling cannulae at 2-hr intervals from 6 conscious cycling ewes, either from the uterus in situ or from the autotransplanted uterus. Radioimmunoassays were used to analyze plasma samples for progesterone (P) estradiol-17β (E2-17β) luteinizing hormone (LH) and prostaglandin F2α (PGF2α-confirined by GLC/mass spec). Although peaks of E2-17β (12 to 42 pg/ml) occurred throughout the estrous cycle (including the day 3–4 peak) it was not until day 13 or 14 that peaks of PGF2α (3 to 8.5 ng/ml) were associated with E2-17β peaks (12 to 132 pg/ml). Larger peaks of PGF2 Q (9 to 23.0 ng/ml) lasting 2 hr or less, occurred on day 15 and were associated with the completion of luteal regression as evidenced by a fall in P cone. To determine whether the association of E2-17β peaks with PGF2α peaks was significant and also to determine whether the apparent effect of E2-17β on PGF2a release from the uterus was direct or indirect, a physiological amount of E2-17β (1.0 ng/min) was.
Cyclopentane-condensed Chromones from Marine-derived Fungus Penicillium oxalicum

Five new cyclopentane-condensed chromones, coniochaetones G-K (1-5), along with four known compounds -penicillone C (6), penicillanone (7), conioxanthone A (8), and pinselin (9) were isolated from the crude extract of marine-derived fungus Penicillium oxalicum. The structures of 1-5 were elucidated by NMR, MS, ER, UV, and CD spectra. Metabolites 1-5 were evaluated for cytotoxicity, antibacterial, and antifouling activities.
Effectiveness of E-Learning Media to Improve Learning Outcomes Natural Science in Primary Schools

This study aims to determine the effectiveness of the application of e-learning media in science lessons on the learning outcomes of fourth-grade students in primary school. Experimental research was conducted for four weeks with learning using e-learning media as an experimental group (n = 32) and using book-based learning as a control group (n = 30). This study used a quasi-experimental method with a pre-test and post- test control group design. The research instrument was taken from observations and scores on student learning outcomes. The data were analyzed using quantitative statistical tests. Based on the data, the researchers know that a teacher plays an important role in developing student learning media through ICT-based e-learning learning design. Also, the results of the study based on the Mann-Whitney N-gain score of students' comprehension ability obtained a significance value of 0.00 <α = 0.05. So that H0 was rejected. This result shows that the ability of students to understand science using e-learning media is significantly better than students who get book-based learning.
SULPHUR FRACTIONS OF SELECTED ALBERTA SOIL PROFILES OF THE CHERNOZEMIC AND PODZOLIC ORDERS

Total sulphur, carbon-bonded sulphur, HI-reducible sulphur, easily soluble sulphate, adsorbed sulphate, and sulphate associated with calcium carbonate were determined on seven Grey Wooded profiles and eight Chernozemic profiles, the latter including soils from the Brown, Dark Brown, Thin Black, and Black soil zones of Alberta.A clear dichotomy was observed between the Chernozemic and Grey Wooded (Podzolic) profiles. Organic forms of sulphur predominated in all surface and B horizons, although inorganic sulphate reached high levels in C horizons of some Chernozemic profiles. HI-reducible sulphur accounted for 63% and 71% of the total sulphur of Chernozemic Ah and Bm horizons, but only 33% and 48% of the total sulphur of Grey Wooded L-H and Bt horizons. N:HI-reducible sulphur ratios were much wider in the surface and B horizons of the Grey Wooded profiles than in the Chernozems. Carbon-bonded sulphur decreased with depth in all profiles, representing 17% and 9% of the total sulphur in the Chernozemic Ah and.
An electron diffraction and Monte Carlo simulation study of diffuse scattering in Pb(Zr,Ti)O3

Transverse polarized diffuse streaks have been recorded via transmission electron microscopy for a range of Pb(Zr1−xTix)O3 ceramics spanning the entire phase diagram from the rhombohedral phase (x = 0.3), through the monoclinic morphotropic phase boundary region (MPB; x = 0.48) to the tetragonal phase (x = 0.7). Although the same type of streaks are observed over the whole composition range, they are strongest and most distinct in the rhombohedral phase and diminish in clarity as the MPB is approached. The streaks have been shown to correspond to diffuse planes of scattering in three dimensions and are oriented normal to the (cubic) 〈111〉c directions. A Monte Carlo computer simulation model has been developed that convincingly reproduces the observed diffraction patterns in the rhombohedral phase. In this model the displacements of Pb ions in chains running along each of the 〈111〉c directions are directed along the chain and are strongly correlated from cell to cell. There is no evidence of lateral correlation, indicating that neighbouring chains are essentially independent.
Azo substituted V-shaped liquid crystalline compounds: synthesis and mesophase characterisation

The first examples of V-shaped liquid crystalline materials made of non-symmetrical molecules are reported. They belong to a homologous series of azo substituted compounds, wherein the two arms attached to the 1,2-positions of the benzene ring are different. The new compounds are characterised by the spectroscopic methods. The liquid crystalline properties are investigated using polarising optical microscopy, differential scanning calorimetry and X-ray diffraction studies. All the compounds synthesised here are found to be liquid crystalline. They exhibit nematic and smectic A mesophases, which are uniaxial in nature. The preliminary qualitative experiments showed that the compounds are photosensitive. Based on the X-ray results, the molecular arrangement of these compounds in their mesophases is illustrated. A relationship between molecular structures to mesomorphic properties in such systems has also been predicted.
Solid-phase treatment of a pentachlorophenol-contaminated soil using lignin-degrading fungi

The abilities of three lignin-degrading fungi, Phanerochaete chrysosponum, Phanerochaete sordida, and Trametes hirsuta, to deplete pentachlorophenol (PCP) from soil contaminated with PCP and creosote were evaluated. A total of seven fungal and three control treatments were examined for their effect on the soil PCP concentration over eight weeks in two complementary field treatability studies at the Brookhaven Wood Preserving Facility in Brookhaven, MS. The fungi were applied to the soil as pure or mixed cultures at several different inoculum loading levels (inoculum:soil, w/w, dry). Inoculation of soil that contained 672 μg g -1 PCP and 4017 μg g -1 total measured polynuclear aromatic components of creosote with P. sordida at 10% resulted in the greatest decrease in PCP concentration (89%)
Working conditions of a copper cathode with minimum erosion

On the basis of experimental investigations and a simple theoretical model that regards electrode erosion as ablation of the electrode material under action of intensive heat fluxes generated by an arc spot, we give estimations of the domain of copper cathode operating regimes with minimum erosion. It is shown that the magnetic field, which is utilized for arc displacement along the electrode surface, has a number of specific limitations from the point of view of electrode erosion. These limitations are related to the variation of the arc spot energy parameters with the magnetic field, which results in a variation in heat transfer between the electric arc and the electrode. As a consequence, an optimal magnetic field exists. For a copper electrode in air, an increase in the magnetic field above 0.08 T makes no sense, because it can only decrease the reliability of the cathode operation by growing erosion. Experimental investigations carried out confirm the results of theoretical analysis. The relationships and diagrams, which make it possible to estimate the domain of the operational conditions of a copper cathode with minimum erosion, are given.