Miracle-dz/UniFAR-FTUs huggingface dataset:
Horizontal homogeneity and vertical extent of new particle formation events

During the SATURN campaign 2002, new particle formation, i.e. the occurrence of ultrafine particles was investigated simultaneously at four ground-based measurement sites. The maximum distance between the sites was 50 km. Additionally, vertical profiles of aerosol particles from 5–10 nm have been measured by a tethered-balloonborne system at one of the sites. In general, two different scenarios have been found: (i) new particle formation was measured at all sites nearly in parallel with subsequent particle growth (homogeneous case) and (ii) new particle formation was observed at one to three sites irregularly (inhomogeneous case) where subsequent particle growth was often interrupted. The homogeneous case was connected with stable synoptical conditions, i.e. the region was influenced by a high pressure system. Here, the horizontal extent of the phenomenon has been estimated to be 400 km at maximum. In the vertical dimension, the ultrafine particles are well mixed within the entire boundary layer. In the inhomogeneous case the new particle formation depends mainly on the incoming solar radiation and was often interrupted due the occurrence of clouds. Thus, single point measurements are not representative for a larger region in that case.
Design and synthesis of NiCo2O4–reduced graphene oxide composites for high performance supercapacitors

In the present work, we used charge-bearing nanosheets as building blocks to construct a binary composite composed of NiCo2O4 and reduced graphene oxide (RGO). Co–Ni hydroxides intercalated by p-aminobenzoate (PABA) ion and graphite oxide (GO) were exfoliated into positively charged hydroxide nanosheets and negatively charged graphene oxide nanosheets in water, respectively, and then these oppositely charged nanosheets were assembled to form heterostructured nanohybrids through electrostatic interactions. The subsequent thermal treatment led to the transformation of the hydroxide nanosheets into spinel NiCo2O4 and also to the reduction of graphene oxide. The as-obtained NiCo2O4–RGO composite exhibits an initial specific capacitance of 835 F g−1 at a specific current of 1 A g−1 and 615 F g−1 at 20 A g−1. More interestingly, the specific capacitance of the composite increases with cycling numbers, reaches 1050 F g−1 at 450 cycles and remains at 908 F g−1 (higher than the initial value) after 4000 cycles. The high specific capacitance, remarkable rate capability and excellent cycling ability of the composites mean that they show promise for application in supercapacitors. Comparison with the capacitive behavior of pure NiCo2O4 and NiCo2O4 mechanically mixed with RGO displays the importance of the self-assembly of the nanosheets in making a wide range of graphene-based composite materials for applications in electrochemical energy storage.
Root and Microbial Contributions to Soil Respiration during a Soybean Growing Season

Soil respiration is an important process for carbon geochemical cycling. Based on our five long‐term fertilizer experiments, soil respiration was measured using pot experiments with or without planting soybean. Soil respiration rates and soybean root biomass were determined at different observation times. Soil respiration rates due to soil microbial activity could be estimated by extrapolating a newly derived regressive equation at zero root biomass. Soil microbial respiration rates in the control were also observed directly, ranging from 16.0 to 42.7 mg carbon (C) m−2 h−1. Average soil microbial respiration rates from the regression analyses and direct observations were 32.9 and 27.8 mg C m−2 h−1, respectively. The average proportions of soil respiration rates due to the soybean growth were 63.0% using the regressive equation and 69.8% from direct observation. Therefore, the application of these two methods could provide new insight for separating plant root respiration from soil microbial respiration, which is important for estimating their individual contributions to atmospheric carbon dioxide.
Photoinduced Surface Wettability Conversion of ZnO and TiO2 Thin Films

The photoinduced surface wettability conversion reactions of ZnO and TiO2 thin films were investigated by means of water contact angle measurement and X-ray photoelectron spectroscopy. Before ultraviolet (UV) illumination, ZnO and TiO2 films exhibited water contact angles of ∼109 and ∼54°, respectively. UV illumination turned both surfaces to highly hydrophilic with water contact angles smaller than 10°. Storage in the dark reconverted the highly hydrophilic films to their original states. Reversible surface wettability conversion reactions were achieved by alternate UV illumination and storage in the dark on both the films. The similar behaviors of wettability conversion observed on ZnO and TiO2 surfaces suggest that they follow a similar conversion mechanism. Preferential adsorption of water molecules on the photogenerated surface defective sites is ascribed to the formation of highly hydrophilic ZnO and TiO2 surfaces. Achievement of highly hydrophilic ZnO and TiO2 surfaces by high-temperature annealing.
Highly Stereoselective Reductions of α-Alkyl-1,3-diketones and α-Alkyl-β-keto Esters Catalyzed by Isolated NADPH-Dependent Ketoreductases

The biocatalytic reduction of α-alkyl-1,3-diketones and α-alkyl-β-keto esters employing 1 of 20 different isolated NADPH-dependent ketoreductases proved to be a highly efficient method for the preparation of optically pure keto alcohols or hydroxy esters.
Grand Canonical Molecular Dynamic Simulations For Polar Systems

Abstract The purely molecular dynamical formulation of grand canonical ensemble of Pettitt and co-workers was extended to implement the Nosé-Hoover thermostat and introduce multiple fractional particles. The algorithm was applied to simulation of μVT ensembles of TIP4P water and methanol molecules at 298 K. The procedure reproduced the experimental density of water for input chemical potential of −24.0 kJ/mol, as well that of methanol for −19.0 kJ/mol. It was shown that by freezing the fractional dynamics and assigning values corresponding to desired integration points to the fractional particles, one can apply the polynomial-path method of thermodynamic integration to configurations sampled during the simulation run. Thermodynamic integration is performed concurrently with the main simulation; moreover, one obtains four integration points in a single run. The resulting free energies agreed very well with model-specific values of excess free energy calculated by scaling the interactions of all particles. On the other hand, the input chemical potential showed considerable deviation from its actual value in the case of methanol; this discrepancy was blamed on deficiencies in the treatment of ideal free energy under all existing schemes.
Hybrid Clay: A New Highly Efficient Adsorbent for Water Treatment

New hybrid clay adsorbent based on kaolinite clay and Carica papaya seeds with improved cation exchange capacity (CEC), rate of heavy metal ion uptake, and adsorption capacity for heavy metal ions were prepared. The CEC of the new material is ca. 75 meq/100 g in spite of the unexpectedly low surface area (≈9 m2/g). Accordingly, the average particle size of the hybrid clay adsorbent decreased from over 200 to 100 μm. The hybrid clay adsorbent is a highly efficient adsorbent for heavy metals. With an initial metal concentration of 1 mg/L, the hybrid clay adsorbent reduces the Cd2+, Ni2+, and Pb2+ concentration in aqueous solution to ≤4, ≤7, and ≤20 μg/L, respectively, from the first minute to over 300 min using a fixed bed containing 2 g of adsorbent and a flow rate of ≈7 mL/min. These values are (with the exception of Pb2+) in line with the WHO permissible limits for heavy metal ions. In a cocktail solution of Cd2+, and Ni2+, the hybrid clay shows a reduced rate of uptake but an increased adsorption capaci.
Structural and optical properties of schwazite from Dragodol (Serbia)

Crystal structure of schwazite from locality Dragodol (Serbia) has been refined using single-crystal data (Mo-Kα X-ray diffraction, CCD area detector) to the conventional R 1 factor 0.0148. Schwazite crystallizes in spacegroup 143 m with a = 10.4552 (9) A and Z = 2. X-ray diffraction analysis gave the formula: Cu 1 0 . 6 3 Hg 1 . 3 7 Sb 3 . 3 3 As 0 . 6 7 S 1 3 or I V (Cu 4 . 6 3 Hg 1 . 3 7 ) I I I Cu 6 III(Sb 3 . 3 3 As 0 . 6 7 ) I V S 1 2 VIS, where Roman numerals indicate coordination numbers, and 'Cu' in this formula includes additional substitution of Zn and Fe for Cu in tetrahedral site shown by chemical analysis. Structurally schwazite belongs to tetrahedrite-tennantite group of sulphosalts and consists of slightly distorted (Cu1;Hg)S 4 -tetrahedra, planar Cu2S 3 -triangles and (Sb,As)S 3 -trigonal pyramids with (Sb, As) on the apex. The effects of the substitution of Hg for Cu and As for Sb on unit cell parameter, bond distances and angles are discussed and compared with some other tetrahedrites. It is demonstrated that geometrical characteristics of schwazites change in the predictable manner with sample composition. Schwazite is isotropic and exhibits a light greyish creamy-yellow colour in reflected light. Optical reflection spectra of schwazites were also investigated quantitatively. Comparison of samples containing different amount of Hg showed that the position of maximum can be related to the Hg content in the sample.
Relationship between Rheology, Particle Size and Texture of Mayonnaise

This study aimed to compare the physical properties of mayonnaise with its perceived texture. Model mayonnaises with the same composition were prepared under different emulsifying conditions. Perceived textural properties of mayonnaise, such as hardness, fracturability, viscosity and adhesiveness, were evaluated by trained panels using the quantitative descriptive analysis method. Rheological properties and particle size distribution were measured instrumentally. Pearson's correlation coefficients between textural attributes and physical properties were calculated. The storage modulus G′ in the linear region showed significant correlations (p<0.001 or p<0.01) with all of the sensory attributes. No significant correlation was observed between sensory attributes and viscosity-related properties, such as apparent viscosities and flow curve parameters. The particle size at 10% cumulative volume had high correlations (p<0.01 or p<0.05) with all of the sensory attributes studied.
Effect of water treatment temperature on space charge profiles in printed circuit board insulations

While the reliability of bulk insulation has become important particularly in multilayer or embedded printed circuit boards, electronics are to be used under various environments such as at high temperature and in high humidity. We observed space charge profiles for two typical types of epoxy composites, aramid/epoxy and glass/epoxy, which are used for printed circuit boards. The aramid/epoxy composite, which is typically used for mobile phones, consists of five-layered prepreg made of aramid nonwoven fabric papers coated with epoxy resin. The glass/epoxy composite consists of three prepreg layers made of lattice-woven E-glass fibers soaked into epoxy vanish, and is commonly used in various industries. The samples were soaked into water at 40 ̊C and 85 ̊C for 1 to 10 hours, and their weights were measured by a digital balance. A dc electric field of 3 kV/mm was applied to the water-immersed sample for 60 minutes and the inside space charge distribution was measured by the pulsed electroacoustic (PEA) method. Figure 1 shows the weight change as a function of the duration of water treatment. The weight of aramid/epoxy increases as an increase in treatment time at both immersion temperatures. On the other hand, the weight of the glass/epoxy shows a rather small increase only at the higher immersion temperature of 85 ̊C. Figure 2 shows electric field distribution profiles in the samples treated in water at 40 ̊C and 85 ̊C for 10 hours, and in the untreated samples. In the aramid/epoxy treated at 40 ̊C for 10 hours, the electric filed under dc voltage application is weakened in the vicinity of each electrode due to homocharge accumulation. In the aramid/epoxy treated at 85 ̊C for 10 hours, the electric field is enhanced in the vicinity of each electrode due to heterocharge formation. On the other hand, in glass/epoxy treated at 40 ̊C for 10 hours, homocharge is slightly accumulated in the vicinity of both electrodes, and the electric field is slightly weakened in the vicinity of each electrode. In the glass/epoxy treated at 85 ̊C for 10 hours, the electric field is significantly weakened in the vicinity of each electrode and is enhanced in the middle of the sample due to abundant homocharge accumulation. A possible mechanism of the above-mentioned space charge formation is that water accelerates ionization of constituent elements of the sample and/or impurities. In order to prove this possibility, the samples were immersed in water at 40 ̊C and 85 ̊C for 48 hours, and the water was analyzed by ion chromatography. The amount of ions from the sample immersed at 85 ̊C is much more than that from the 40 ̊C sample. This is in agreement with the results shown in Fig. 2
Separation of Rosmarinic Acid Enantiomers by Three Different Chromatographic Methods (HPLC, CE, GC) and the Determination of Rosmarinic Acid in Hedera helix L.

Three methods employing high performance liquid chromatography (HPLC), capillary electrophoresis (CE), and gas chromatography (GC) were developed for the separation of enantiomers of rosmarinic acid (RA). Chiral resolution of underivatized RA was achieved on a chiral AGP® HPLC column and by micellar electrokinetic capillary chromatography (MECC). Alternatively, after derivatization, the resulting diastereomeric 3,4-di-hydroxyphenyllactic acid (-)-menthyl esters were separated by non-chiral GC. These methods allow reliable and rapid determination of the enantiomeric ratio of RA samples. RA obtained from vegetative material of Hedera helix L. (Araliaceae) was determined to be (R)-(+)-RA. In contrast to published data, the optical rotation value of rosmarinic acid was found to be +106°.
Synthesis of Pre‐Organized Bisdiglycolamides (BisDGA) and Study of their Extraction Properties for Actinides(III) and Lanthanides(III)

Bisdiglycolamides 1–9 were synthesized and studied as extracting agents for An(III) and Ln(III) from nitric acid solutions. Compounds 1d‐3 with rigid spacers as m‐xylylene and 6b‐9 with more flexible alkyl chain linkers, show higher selectivity for Eu(III) extraction over Am(III) than diglycolamides (TBDGA, DMDODGA, TODGA) in (50:50)%Vol HPT/1‐octanol mixture. Am(III) and Eu(III) extraction kinetics are very fast and back‐extraction with more than 99% efficiency of both cations is possible after four times of contact of the loaded solvent with fresh 0.01 mol/L nitric acid solutions.
129Xe NMR Studies of Pecan Shell-Based Biochar and Structure-Process Correlations

Pecan shell-based biochar is utilized as a filtration medium, sequestrant for metallic ions, soil conditioner, and other applications. One process for creating the biochar involves the use of phosphoric acid at high temperature in a partial oxygen atmosphere to produce a highly porous carbonaceous material. In this work, we found 129Xe NMR to be an excellent technique to study micropores in biochar. Thus, the 129Xe chemical shift in biochar was found to vary linearly with the xenon pressure; from the data an estimate of about 8–9 Å could be proposed for the average pore diameter in pecan shell-based biochar. Through saturation recovery and 2-D NMR exchange experiments, information on the exchange between free versus bound xenon was obtained. Furthermore, correlations of 129Xe NMR data with the carbonization process conditions were made.
Effective Permeability of Multi-Channel Cross-Flow Filtration Membranes from Permeate Flux Measurements Using the Boundary Integral Method

The problem of fluid transport inside ceramic, porous, multi-channel microfiltration membranes has been studied experimentally and computationally. The transport of permeate in a seven (star-shaped) channel tubular membrane is modeled according to Darcy’s equation for flow in porous media; the resultant Laplace equation is solved numerically on the complex, multi-connected geometry of interest using the Boundary Integral Method (BIM). Based on this model, we propose an efficient and novel procedure for determining the effective permeability (Km) of the membrane module by comparing computational results with on-line experimental measurements of permeate flux at various levels of Trans-Membrane Pressure (TMP). Besides determining Km, the proposed approach can be used to identify alternative designs and operating conditions in membrane modules of arbitrary geometrical complexity.
13C NMR Spectroscopy of lignan and neolignan derivatives

13C NMR shielding data for about 300 compounds are tabulated, and critical spectral features are discussed as a guide to the use of the technique in structure elucidation and stereochemical allocations of lignan, neolignan and their derivatives. Unanalysed reported data have been analysed and, wherever necessary, 13C signal assignments have been revised on the basis of more recent evidence and, to obtain consistency throughout the series.
A generalized flame surface density modelling approach for the auto-ignition of a turbulent non-premixed system

Auto-ignition of turbulent non-premixed systems is encountered in practical devices such as diesel internal combustion engines. It remains a challenge for modellers, as it exhibits specific features such as unsteadiness, flame propagation and combustion far from stoichiometric conditions. In this paper, a two-dimensional DNS database of an igniting H2/O2/N2 mixing layer, including detailed chemistry and transport, is extensively post-processed in order to gain physical insight into the flame structure and dynamics during auto-ignition. The results are used as a framework for the development of a generalized flame surface density modelling approach by integrating the equations over all possible mixture fraction values. The mean reaction rate is split into two contributions: a generalized flame surface density and a mean reaction rate per unit generalized flame surface density. The unsteadiness of the ignition phenomenon is accounted for via a generalized progress variable. Closures for the generalized surface average of the reaction rate and for the generalized progress variable are proposed, and the modelling approach is tested a priori versus the DNS data. The use of a laminar database for the chemistry coupled to the mean turbulent field via the generalized progress variable shows very promising results, capturing the correct ignition delay and the premixed peak in the turbulent mean heat release rate evolution. This allows confidence in future inclusion and validation of this approach in a RANS-CFD code.
Characterization of Water-Soluble Intermediates from Slow Pyrolysis of Cellulose at Low Temperatures

This study reports the presence of both sugar and anhydro-sugar oligomers of a wide range of degrees of polymerization (1–10) as water-soluble intermediates in the solid residues produced from cellulose slow pyrolysis at low temperatures (100–350 °C) and a holding time of 30 min. These sugar and anhydro-sugar oligomers appear to be important precursors of volatiles formation during cellulose pyrolysis. Even at very low pyrolysis temperatures (e.g., 100 °C), sugar oligomers are found in the water-soluble intermediates. As the breakage of glycosidic bonds within cellulose chains is unlikely to take place under such low-temperature conditions, the results suggest that such sugar oligomers are likely to be produced from the short glucose chain segments that are hinged with crystalline cellulose via weak bonds (e.g., hydrogen bonds) in amorphous portions of microcrystalline cellulose. As the pyrolysis temperature increases, a wide range of anhydro-sugar oligomers start to appear while the sugar oligomers start.
Structure–property relationships for liquid transport in modified polypropylene membranes

In view of the intensifying interest in the application of polymeric membranes in mixture separation processes, the permeation and permselective properties of polypropylene films toward several candidate organic liquids and vapors were investigated. Polymer films were subjected to solvent and thermal treatments, and the effects of these treatments on film morphology and transport properties were studied. Structure–property relationships for membrane permeation were then developed. Polypropylene films were found to be selective toward toluene, relative to isooctane, and p-xylene relative to o-xylene. Liquid flux rates were found to depend primarily upon the solubility of the permeants in the films and the absolute difference in the solubility parameters of the polymer–liquid pair provided a good basis for correlation of this effect. Considering liquids of closely similar solubility parameters, fluxes were found to be dependent upon the apparent molecular cross sections of the permeants. Films annealed in various organic solvents at temperatures of 60–100°C exhibited enhanced permeability, with up to fifteenfold increase relative to untreated membranes, but with reduced selectivity towards the permeants. A mechanism to account for these effects through consideration of the influence of treating solvent type on polymer morphology is proposed. It postulates the formation of more open or coarser spherulitic structures as a result of recrystallization in the presence of solvent during annealing. The enhanced flux rates in the treated films are attributed to the changes in the spherulite textures and to diminished intercrystalline tie chain constrainment within the spherulitic substructure.
Habitat Benefits of Restored Oyster Reefs and Aquaculture to Fish and Invertebrates in a Coastal Pond in Rhode Island, United States

ABSTRACT Oyster habitat restoration seeks to recover lost ecosystem services including increased provisioning of refuge and foraging habitat for fish and invertebrate communities. The goal of this study was to quantify the ecosystem service benefit of habitat provisioning in Ninigret Pond, RI, following oyster restoration. Four metrics were measured, abundance, biomass, species richness, and diversity, as well as isotopic composition in fish and invertebrates collected seasonally from restored oyster, aquaculture, and bare sediment sites, to examine whether the oyster habitat outperformed the bare sediment habitat. Sampling locations were chosen in Foster's Cove north and south, Grassy Point, South Sanctuary, and an Aquaculture lease; each had two restored oyster sites and one bare sediment site. Each site was sampled using a box trap, seine net, shrimp trap, and minnow trap. Oyster habitats had significantly greater metrics than did bare sediment habitats in some comparisons from the box trap and seine net samples. Restored oyster sites at South Sanctuary had lower metric values than the other oyster sites. Metrics from the Aquaculture sites were comparable to the Foster's Cove and Grassy Point restored oyster sites and often outperformed South Sanctuaryrestored oyster sites. Seasonally, spring and autumn samples tended to have higher abundance and biomass values than summer samples. Isotopic composition of five species occurring at both restored oyster and bare sediment sites demonstrated some differences in the trophic levels between species but not between habitat types. In Ninigret Pond, fish and invertebrate abundance, biomass, species richness, and diversity benefit from the use of oyster and bare sediment habitats. Coastal zone managers interested in restoring the ecological function of oyster reefs to support fish and invertebrate communities should consider strategically locating restoration projects within the mosaic of structured habitats and monitoring them for selected ecosystem services.