Miracle-dz/UniFAR-FTUs huggingface dataset:
Kinetics of Adsorption of n-butane on an Aggregate of Silicalite by Transient Non-equilibrium Molecular Dynamics

Here we present the results obtained by using a transient non-equilibrium molecular dynamics procedure (TNEMD) which allows us to study the kinetics of gas adsorption at different gas pressures. Our simulations were focused on the adsorption of n-butane on aggregates of silicalite at 300 K. These simulations give relevant information on both the equilibrium state and the kinetics of adsorption. The isotherms obtained are in agreement with previous experimental and simulated results. At the equilibrium state our simulations allowed us to identify five energetic sites on the aggregate: three inside the micropores (straight and zig-zag channels and their intersections) and two additional ones at the external surface. Moreover, our simulations show, as determined exprimentally, that the n-butane is adsorbed on the external sites of the zeolite only at high filling (high loadings) of the zeolite—i.e. close to the saturation. From the simulated kinetics we calculated the Fick's diffusion coefficients at different loadings.
Automated high-throughput screening of carbon nanotube-based bio-nanocomposites for bone cement applications

In this work we demonstrate the potential of using an automated cell viability analyzer for developing high-throughput screening of orthopedic bioactive materials. We used a biomaterial of carbon nanotubes (CNTs)-based composite integrated with hydroxyapatite/polymethyl methacrylate (HA/PMMA) with controlled physical and chemical properties to evaluate the usefulness of morphometric analysis in conjunction with trypan blue dye exclusion assays in MG63 cell cultures. The MG63 cell line, derived from human bone osteo-sarcoma, is often used as a model for studying osteoblast-like cellular response to bioactive materials for orthopedic surgery. The viability analyzer, Vi-CELLTM XR, Beckman Coulter, was used with trypan blue dye exclusion method in cell suspensions obtained after trypsinization along with determining the distribution plots of cell diameter and circularity, which are critical cellular characteristics. In addition, the activity of alkaline phosphatase (ALP), a typical representation of osteogenic activity of osteoblasts, was also measured spectro-photometrically using p-nitrophenol phosphate as the substrate. Comparative analysis of the frequency histogram of average cell diameter and circularity allowed for the analyses of significant alterations in cell morphology not only over time in control cultures (spherical vs. a flat morphology) but also with respect to PMMA and HA nanocomposites. After cell exposure to HA/PMMA/CNTs, a shift toward loss of cell circularity was observed. The appearances of more differentiated morphologic features were well correlated with the increase of secreted ALP activity. In conclusion, the evaluation of material-induced changes of cell morphology could represent a valuable prescreening test for bioactive properties.
Two-dimensional aggregation of rod-like particles: A model investigation

In this work, a 2D computer model was created for the aggregation of rodlike particles, on the basis of a molecular-dynamic approach. With the help of the model, it is possible to visualize the motion of the aggregating particles, clearly and faithfully, offering the possibility of structural, kinetic, and dynamic analysis of the aggregation. The aggregation, in the model, is governed by long-range and short-range attractive particle-particle forces, two-dimensional streams, breaking forces, and the degree of particle-anisometry. The long-range forces initiate the motions of the particles and clusters and also cause restructuring in the growing aggregates, which process can be hindered by sufficiently strong short-range, attractive forces. The off-lattice computer simulation of the aggregation revealed that (i) the greater extent of restructuring resulted in the formation of denser and more compact clusters with higher fractal dimensions. Interestingly, the attractive short-range forces, through the restructuring, could also influence the driving force of aggregation. It was found that the more intensive the restructuring, the weaker the driving force is in the second stage of aggregation. (ii) An increase in the effective range of long-range forces (without restructuring) resulted in higher fractal dimensions and kinetic constants. The increase of D f with the effective range of forces was interpreted in terms of a percolation-like aggregation. (iii) Moreover, increasing anisometry of the particles (without restructuring) also resulted in an increase of fractal dimensions, confirming that the investigated aggregations take place in a transition range between the diffusion-limited-like aggregation and percolation (gelation). Our model was implemented successfully in a real phenomenon, the aggregation of cylindrical-shaped carbon particles at water (aqueous surfactant solution)/air interfaces. The effectiveness of the computer model was proved by comparing the structural, kinetics, and mechanism-related parameters obtained for the simulations with those of the real experiments.
Characterization of the Lipid Accumulation in a New Microalgal Species, Pseudochoricystis ellipsoidea (Trebouxiophyceae)

The use of fast-growing oleaginous algal strains is indispensable to achieve low-cost production system for microalgal biodiesel. We therefore previously isolated a new algal species within new genus "Pseudochoricystisas" (invalid name, class Trebouxiophyceae), "Pseudochoricystis ellipsoidea" (MBIC11204), which possesses oil vesicles stainable with a selective fluorescent dye for intracellular lipid droplets, Nile Red (Sekiguchi et al., 12th Annu. Meet. Jpn. Microbiol. Cult. Coll. 2005). In the present study we attempted to investigate growth and lipid accumulation of this new isolate. The maximum growth rate of P. ellipsoidea was 3.46 g dry weight l-1 day-1. Nile Red fluorescence reached maximum intensity within 5-10 days after transferring P. ellipsoidea cells to nitrogen starvation conditions in the light, but not in the dark. Total lipid content made up 32% of normal-grown (+N) and 26% of nitrogen-starved (-N, 8 days) dry weight algal cells, and the hydrocarbon fraction was more than 10 times higher in -N cells. Fatty acid composition changes and an increase in triglycerides to 82% of total lipid were also observed with nitrogen starvation. These results suggest that P. ellipsoidea is a fast-growing oleaginous algal strain in which hydrocarbons and triglycerides can be produced photoautotrophically up to 30% of the dried biomass.
Two new supramolecular compounds based on Ni(II)-Schiff-base and Keggin-type [PMo12O40]3−

Two polyoxometalate-templated nickel-Schiff-base compounds, {[Ni(L)2]2[PMo12O40][Cl] · 1.5DMF · H2O} n (1) and {[Ni(L)2]2[PMo12O40][Cl] · DMSO · CH3OH · 0.5H2O} n (2) (where L is 1,4-bis(4-imidazolyl)-2,3-diaza-1,3-butadiene), were synthesized in situ from Ni2+ and L in H2O/DMF/CH3OH or H2O/DMSO/CH3OH at room temperature and characterized by elemental analysis, infrared spectroscopy, and single-crystal X-ray diffraction analysis. The results of the single-crystal X-ray diffractions suggested that both compounds have the same packing of the Ni(II)-Schiff-base cation layer and Keggin anion layer. Thermogravimetric analyses suggested that two supramolecular compounds have similar thermal stabilities based on the same packing of the cation and anion layers.
Structures of the antiferrodistortive layer perovskites bis(phenethylammonium) tetrahalocuprate(II), halo = Cl−, Br−

2C 8 H 12 N + •CuCl 4 2− (I) cristallise dans P cab avec a=7,328, b=7,295, c=36,618 A, Z=4, affinement jusqu'a R=0,068. 2C 8 H 12 N + •CuBr 4 2− cristallise dans P cab avec a=7,654, b=7,756, c=38,042 A, Z=4, affinement jusqu'a R=0,067. Chaque ion de cuivre forme quatre liaisons Cu-X (X=Cl − , Br − ) dans un arrangement plan. Deux liaisons plus longues, Cu-X definissent un axe pseudo quadratique pour l'ion cuivre. Les liaisons hydrogene entre les moities RNH 3 + et les ions halogenure engendrent l'empilement des couches
IMPACT OF UV‐B RADIATION UPON ESTUARINE MICROCOSMS

Abstract— Twelve flow‐through estuarine microcosms were exposed daily to four different levels of UV‐B radiation (290–320. nm)(1.57 ± 102, 6.43 ± 103, 6.86 ± 103 and 7.61 ± 103 J·m‐2d−1) in addition to a natural level of visible solar radiation (380‐800. nm). The parameters studied over a four week period were phytoplankton community composition, plankton biomass (ash‐free dry weight), chlorophyll a concentration and primary productivity (radiocarbon uptake). With increased exposure to UV‐B radiation there was an obvious alteration of the community composition. Daily exposure to enhanced levels of UV‐B radiation also depressed the biomass, the chlorophyll a concentration and the radiocarbon uptake of samples from the ecosystems.
Pseudoproper ferroelastic softening behaviour and dynamic microstructure of monoclinic PrAlO3 perovskite

Elastic and anelastic properties of single crystal PrAlO3 have been investigated by resonant ultrasound spectroscopy at 0.2–1.2 MHz. Non-linear (pseudoproper) softening with falling temperature in the stability field below ∼690 K is related to the elastic stability limit . Before this instability point is reached, the first order Imma transition intervenes and is marked by a steep minimum in shear elastic constants. Further pseudoproper ferroelastic softening then occurs, consistent with at ∼151 K for the second-order Imma ↔ C2/m transition. Superattenuation of acoustic resonances within the stability field of the C2/m structure implies that the monoclinic twin walls are highly mobile, apart from in a narrow temperature interval near 100 K where the structure becomes metrically tetragonal. PrAlO3 appears to represent a general class of Jahn–Teller phase transitions in perovskites for which the predominant order parameter transforms according to symmetry and which displays an unusual anelastic dissipation.
Rational design of three-dimensional nitrogen-doped carbon nanoleaf networks for high-performance oxygen reduction

The application of conventional nanostructure carbon-based materials (such as graphene and carbon nanotubes (CNTs)) as catalysts for the oxygen reduction reaction always suffers from inferior conductivity and low surface area because both graphene and CNTs easily aggregate to form networks with many boundaries. Here, to solve those problems, we have rationally developed “carbon nanoleaf” networks for the oxygen reduction reaction of fuel cells. The “carbon nanoleaf” networks are constructed as aerogels with nitrogen-doped CNTs bridged with graphene nanoribbons (GNRs) by using CNTs as a single precursor. In these carbon nanoleaves, large amounts of unzipped nanoscale GNRs tightly attach to the intact inner walls of the CNTs and thus allow intrinsically good electrical contact. Self-assembly of the carbon nanoleaves into three-dimensional porous aerogel networks with large surface areas guarantees the ultrafast and sufficient mass transfer in the catalytic process. Moreover, the “carbon nanoleaf” networks restrain the aggregation of adjacent CNTs or GNRs, which is inevitable in other 3D CNT and/or graphene nanosheet/GNR networks, to reduce the possibility of the formation of boundaries. Accordingly, the prepared 3D carbon nanoleaf architectures possess a large surface area (380–497 m2 g−1) and an excellent conductivity (up to 112 S m−1), much higher than those of other reported 3D carbon-based architectures. The “carbon nanoleaf” networks can thus act as newly developed oxygen reduction reaction electrocatalysts with a positive onset potential, ultra-low hydrogen peroxide production and excellent durability that are comparable to or better than those of commercial Pt/C catalysts both in alkaline and acidic solutions.
Untersuchung der intermetallischen Verbindung Bi2Te3 sowie der festen Lösungen Bi2-xSbxTe3 und Bi2Te3-xSex hinsichtlich ihrer Eignung als Material für Halbleiter-Thermoelemente

Ziel dieser Arbeit war die Auffindung, Herstellung und Erprobung von p- und n-halbleitendem thermoelektrischem Material von maximaler Leistung nach neuen theoretischen Gesichtspunkten. Die Untersuchungen erstreckten sich auf die intermetallische Verbindung Bi2Te3 sowie die Mischkristalle Bi2SbxTe3 und Bi2Te3-xSex, die nach dem BridgmanVerfahren („Normal Freezing“) hergestellt waren. Der bekannte Mangel an gutem n-leitendem Material konnte durch Invertierung von Bi2Te3 in den n-Typus behoben werden. Solches geeignet dotiertes n-Bi2Te3 zeigte sogar bessere thermoelektrische Eigenschaften als Bi2Te3-x. Beim p-Typus dagegen konnte durch Übergang von B2Te3 zu B2-xSbxTe3 eine wesentliche Verbesserung erzielt werden. Optimal war die Zusammensetzung Bi0Sb1,4Te3 , die in Kombination mit dem erwähnten n-Bi2Te3 die Effektivität z=2,1 · 10-3 Grad-1 erreichte, äquivalent einer maximalen PELTIER-Abkühlung um 80°. Auch auf pulvermetallurgischem Wege wurden verschiedene Präparate hergestellt und die Änderungen der Eigenschaften hierbei studiert. Bemerkenswert war die Verminderung der Gitterwärmeleitfähigkeit, die allerdings durch eine Abnahme der Beweglichkeit kompensiert wird. Überraschend war ferner die Verminderung der Defektelektronenkonzentration, die bei schwach p-leitendem Material sogar zu Invertierung führte. Die praktische Erprobung der Thermoelemente erfolgte durch die Messung der maximalen PELTIER-Kühlung im Hochvakuum. Hierbei konnten durch Ultraschall-Lösung der kalten Lötstellen deren Kontaktwiderstände derartig vermindert werden, daß praktisch die volle berechnete kritische Abkühlung erzielt werden konnte. Auf diese Weise wurde erstmals die aus den physikalischen Daten der entwickelten Werkstoffe berechnete kritische Abkühlung um 80° erreicht.
Nitroxide-mediated polymerization of styrene in the presence of a novel trinitroxide

Abstract The bulk polymerizations of styrene were performed in the presence of a novel trinitroxide, 2,4,6-tri(4’-oxy-2’,2’,6’,6’-tetramethyl-1’-piperidinyloxy)-1,3,5- triazine (TTPT). Typical features of controlled polymerization were observed, such as the first-order kinetics, the molecular weights (Mn) linearly increased with the conversion, and relatively narrow molecular weight distributions (Mw/Mn). The 1H NMR was used to characterize the obtained polystyrene. The most of obtained polymers at 110 °C were the polymer with two-arm linear structure, not the expected three-arm structure, which was confirmed by the analysis of degradation of obtained polymer by ascorbic acid. A proposed polymerization route of styrene mediated by TTPT was also discussed.
Application of Titanium Dioxide Nanorods in DSC Using Hydrothermal Method

Rutile titanium dioxide nanorods (TNR) were successfully prepared by hydrothermal method. By using hydrochloric acid (HCl) as chelating agent and titanium butoxide (TBOT) as precursor, aligned TNR with titanium nanoflower (TNF) was successfully prepared onto fluorine-doped tin oxide (FTO) at 150°C and 20 h. The influence of TBOT concentration on the surface morphology, structural properties and solar cell efficiency are discussed. The highest light-to-electric energy conversion efficiency, 0.4% is achieved using different concentration under simulated solar light illumination of 100 mWcm-2 (1.5 AM).
Valence shell absolute photoabsorption oscillator strengths, constrained dipole oscillator strength distributions, and dipole properties for CH3NH2, (CH3)2NH, and (CH3)3N

Dipole (e,e) spectroscopy has been used to measure the absolute photoabsorption oscillator strengths (cross sections) for the valence shells of CH3NH2, (CH3)2NH, and (CH3)3N from the photoabsorption threshold to 250 eV at low resolution (∼1 eV fwhm) and to 31 eV at high resolution (0.048 eV fwhm). The observed peaks in the photoabsorption spectra of the methylamines have been assigned to transitions to Rydberg orbital upper states. Our measured photoabsorption data, augmented by mixture rule estimates for high photon energies, have been used in conjunction with Thomas–Reiche–Kuhn sum rule and molar refractivity constraints, to construct constrained dipole oscillator strength distributions for each of the methylamines. From these constrained dipole oscillator strength distributions a wide range of related dipole properties have been calculated for each of the methylamines, and in most cases the results so obtained represent the first (reliable) determination of these properties.
The Function of a Maize-Derived Phosphoenol pyruvate Carboxylase (PEPC) in Phosphorus-Deficient Transgenic Rice

Transgenic rice (Oryza sativa L., a C3 plant) lines carrying a complete phosphoenolpyruvate carboxylase (PEPC) gene from maize (a C4 plant) were tested for their performance in terms of organic acid synthesis and organic acid exudation into the rhizosphere under phosphorus (P)-deficient conditions. High PEPC activity increased the fraction of photosynthetically fixed carbon allocated to the organic acid pool, and P deficiency enhanced oxalate exudation from the roots of the transgenic plants. There was no evidence that the transformed PEPC was involved in internal P recycling in the plant. However, the root PEPC activity was positively correlated with the oxalate exudation and negatively correlated with the root P concentration, and a higher root PEPC activity led to a higher oxalate exudation. Thus, it is suggested that C4-PEPC transgenic rice plants had acquired the ability to exude oxalate, which enhanced their capacity to adapt to low P soil conditions.
Non-destructive determination of lignin syringyl/guaiacyl monomeric composition in native wood by Fourier transform Raman spectroscopy

Abstract The feasibility of using FT-Raman spectroscopy for rapid non-destructive determination of lignin syringyl/guaiacyl (S/G) monomeric composition was examined using Eucalyptus camaldulensis and E. globulus, including samples of various ages and colors, which are of importance as a plantation source. The application of 2nd derivatives transformation of Raman spectroscopic data revealed highly significant correlations between wet chemical and Raman predicted values with correlation coefficient (r) = 0.998 and standard error of prediction (SEP) < 0.07 points in the calibration (for known samples), and r = 0.935 and SEP < 0.32 points in the prediction (for unknown samples), respectively. Consequently, this nondestructive method has proved its validity for analyzing Eucalyptus native wood meal samples, regardless of their age and color to determine lignin S/G monomeric composition. Using FT-Raman spectroscopy, elite tree selection based on quality aspects for pulp and paper production can be performed.
Sorption Isotherms of Vaccum-Fried Carrot Chips

Abstract The moisture sorption isotherms for carrot chips after vacuum frying were determined using a gravimetric technique at 10, 25, and 40°C and fitted with BET, GAB, Smith, Halsey, Henderson, and Peleg models. A nonlinear least-squares regression program was used to determine the models constants. The Peleg, Halsey, and GAB models were found to best represent the experimental data throughout the entire water activity range.
FTIR-spectroscopy of molecular clusters in pulsed supersonic slit-jet expansions

A new approach to the Fourier transform infrared (FTIR) absorption spectroscopy of molecular clusters in pulsed supersonic jets is developed to the point where it is competitive with high-sensitivity laser absorption techniques for intermediate and large molecular systems. A combination of rapid spectral acquisition and of a buffered jet chamber enables the use of intense gas pulses which cover complete interferometer scans. Applications to (N2O)n, (CH3OH)n and (HCl)n demonstrate the capabilities of this technique. Investigations of the association of bulky alcohols and of clusters within clusters illustrate some ongoing research.
Influence of Osmotic Stress and Encapsulating Materials on the Stability of Autochthonous Lactobacillus plantarum after Spray Drying

With the aim of producing a functional fish food, autochthonous Lactobacillus plantarum LPS 47, isolated from healthy Chilean salmon, was stabilized using spray drying. In order to increase the resistance of microorganisms to high temperatures, osmotic stress during fermentation and different protective agents were evaluated (lactic solids: skim milk and whey, maltodextrin, pectin, and arabic gum). We found that bacteria that were not exposed to osmotic stress during culture, and that were spray-dried in the presence of cheese whey (20% w/w) as a protective material, gave the best results in terms of viability, humidity, and stability during storage. Dehydrated material reached a viability of approximately 109 CFU/g (colony-forming units per gram) and less than 5% humidity, values that were maintained over 10 weeks of storage at 4°C in a non-controlled atmosphere. Results show that it is possible to obtain a stable dehydrated probiotic product, with high concentration of microorganism, using spray drying and whey as a protective agent, without causing osmotic stress, by harvesting the biomass during the stationary phase.
Textural properties of restructured beef products with five binders at four isothermal temperatures.

Texture profile analysis (TPA) and shear force of restructured beef products with one of five binders (isolated soy protein, sodium caseinate, waxy modified corn starch, carrageenan, and oat flour) were analyzed at 35, 45, 55 and 65 C. Hardness, cohesiveness, springiness, gumminess, and chewiness were significantly affected (p<0.05) by binders, temperatures and their interactions. Hardness and gumminess showed no significant (p<0.05) differences among binders and temperatures below 45C, but each increased between 45 – 65C. Isolated soy protein gave the highest hardness and gumminess values; oat flour, the lowest at 55 and 65C. Except for oat flour, cohesiveness, springiness and chewiness decreased from the raw state until 45C, and then increased. Oat flour gave the highest values for cohesiveness, springiness and chewiness < 45C; the lowest at 55 and 65C. Oat flour gave the lowest shear force (N) values at 55 and 65C. Conclusions were reached that the influence of these binders on the textural parameters of restructured beef products was temperature-dependent.
CO2 photodissociation, 1060–1175 Å

The relative O(1S) quantum yield from CO2 photolysis between 1060 A and 1175 A has been measured, to sort out the discrepancies between two prior publications on the subject. Whereas the yield is near unity over a considerable portion of the spectral regions, there is an abrupt dip to φO(1S)⩽0.15, centered at 1089 A. As this wavelength is also the location of a very strong Rydberg transiton in CO2, it appears that the low quantum yield is associated with excitation of the upper level of this transition, the 1Πu state. The O(1D) yield at this wavelength was found to have a minimum value of 0.65±0.1. In conjunction with the lack of any observable fluorescence it is concluded that dissociation on the O(1S)+CO and O(1D)+CO surfaces probably accounts for all the input energy.
Rapid Improvement of a Reductive Sulfonylation Using Design of Experiment Methods

Sulfone 2 was initially prepared using a zinc-mediated one-pot coupling procedure. A traditional sodium sulfite-mediated two-pot procedure was found to eliminate a major impurity, yet modest yields prevailed. Design of experiment methods with the aid of a basic parallel synthesizer rapidly led to a high-yielding one-pot process.