Miracle-dz/UniFAR-FTUs huggingface dataset:
Computer simulation of polarizable fluids: a consistent and fast way for dealing with polarizability and hyperpolarizability

The reaction field method has been extended to include polarization effects. This has been the basis for developing a consistent and fast scheme to be used in molecular dynamics simulations for dealing with long-range dipolar forces and many-body polarization effects. The proposed scheme is convenient for large size samples. The computation time is relatively short and increases only proportionally to the number of molecules. The excellent energy conservation is a major advantage and gives confidence for extracting accurate time correlation functions even at long times. As an application we have included the normal polarizability together with the first and second hyperpolarizabilities in a three-point-charge model for water, of the TIP4P type. If we take as standard the CPU time per step (of a vector computer) for the TIP4P water model with a sample of 500 molecules and Ewald sums, the non-polarizable model with reaction field takes from 25 to 50% depending on the cut-off radius and the polarizable model.
Chemical treatment of polluted waste using different coagulants

Abstract Textile industry is a very diverse sector in terms of raw materials, processes, products and equipment and has a very complicated industrial chain. Wastewater treatment is one of the major problems faced by textile manufacturers. Environmental problems of the textile industry are mainly caused by discharges of wastewater. Coagulation is a widely used method for the treatment of several wastewaters industrial streams. In the present paper several types of coagulant have been used for the treatment of a certain textile effluent. Ferric chloride, lime and alum have been examined in their effectiveness of reducing chemical load of the effluent. The implementation of those coagulants decrease the COD up to 53.9% using lime, up to 65.7% using ferric chloride and up to 81.7% using alum. The results are very useful for the optimizations of several chemical treatments of waste streams from small industries.
Effect of didodecyldimethylammonium bromide on the phase behavior of nonionic surfactant-silicone oil microemulsions

The effects of adding didodecyldimethylammonium bromide (DDAB) to mixtures of n-alkyl polyglycol ether (CiEj), water, and silicone oil are systematically studied. In mixtures of C8E3 and C12E6 with water, small amounts of DDAB cause the upper miscibility gap to vanish and be replaced by a high-temperature lamellar phase. In mixtures of C12E5 with octamethylcyclotetrasiloxane (D4), the addition of DDAB makes the surfactant mixture more hydrophilic and expands the lower miscibility gap by increasing the (pseudo)-critical temperature. In ternary mixtures of CiEj, D4, and water, adding DDAB increases the surfactant efficiency by up to a factor of three, expanding the single-phase microemulsion region to higher temperatures and lower surfactant concentrations. The temperature limits of the single-phase microemulsion correlate with changes in the pseudo-binary phase diagrams upon addition of DDAB. Additionally, the surfactant mixture stabilizes liquid crystalline regions, but at temperatures that do not obscure.
Synthesis and visible photocatalytic activities of a Au@Ag@ZnO triple layer core–shell nanostructure

We report a facile route for the synthesis of a Au@Ag@ZnO triple layer core–shell nanostructure with Au as core, Ag as intermediate layer and ZnO as an outer shell. The thickness and surface plasmon resonance (SPR) absorption peak of the Ag shell of Au@Ag bimetal has been controlled by the concentration of AgNO3. In the Au@Ag@ZnO nanostructure two major absorption peaks were seen, one due to SPR of Au and other due to the combined effect of Ag and a ZnO layer. The photoluminescence study shows that the Au@Ag@ZnO has better charge separation compared to the ZnO and Au@ZnO nanostructure. The visible photocatalytic activity for the degradation of methyl orange dye was found to be much higher in the case of the Au@Ag@ZnO core–shell structure than ZnO or Au@ZnO or TiO2.
Effect of Particle Size on the Contact Angle of Molybdenite Powders

In this work, the contact angles of molybdenite powders in various size fractions (+150 μm, −150 + 75 μm, −53 + 38 μm, −38 + 20 μm, and −5 μm) were determined with the Washburn method by measuring the mass of capillary rise liquids in molybdenite powder beds as the function of time. It was shown that molybdenite powders had a smaller contact angle in superfine size range (−5 μm) than the common size range (+20 μm), which might be attributed to the large decrease of the face/edge ratio on molybdenite surfaces. Also, it has been found that the contact angle of molybdenite particles did not change as the decrease of particle size in the range of +20 μm.
FOLIAR ABSORPTION OF ATMOSPHERIC AMMONIA BY RYEGRASS IN THE FIELD

The dry deposition of ammonia (NH 3 ) in the field was measured simultaneously at increasing distances from a point source (a dairy farm) using a biomonitor. The biomonitor was Italian ryegrass (Lolium multiflorum Lam.) grown in pots and supplied with 15 N-labeled N. The use of 15 N improved the precision and lowered the detection limit of the method compared with calculating the NH 3 deposition using the difference method (N-balance method). Atmospheric NH 3 -concentrations were measured by drawing air through traps containing sulfuric acid. (.)
Self-folding all-polymer thermoresponsive microcapsules

We design partially biodegradable thermoresponsive self-folding capsules capable of controlled capture and release of cells. The proof of principle is demonstrated on the example of star-like patterned polycaprolactone-poly(N-isopropylacrylamide) bilayers, which reversibly encapsulate/release yeast cells in response to a temperature signal.
Light emission in thermally oxidized porous silicon: Evidence for oxide‐related luminescence

The luminescence behavior of thermally oxidized porous silicon has been examined at various temperatures and times. No blue shifting of the photoluminescence has been noted with extended oxidation time (3–120 min), in a range where a 30% oxide thickness increase has been reported. This result does not easily fit the quantum confinement model, since the luminescence does not appear to depend on particle sizes. An oxide related luminescence, which is broad, in the red, and stable at high temperatures will be discussed as a possible source of this light emission.
Photoresponsive Hydrogel System Using Molecular Recognition of α-Cyclodextrin

Using molecular recognition of α-cyclodextrin (α-CD), we have successfully constructed a photoresponsive hydrogel system by combination of simple components, α-CD, dodecyl (C12)-modified poly(acrylic acid) (p(AA/C12)), and a photoresponsive competitive guest, 4,4‘-azodibenzoic acid (ADA). An aqueous solution of p(AA/C12) exhibited a gel-like behavior because polymer chains form a network structure via hydrophobic associations of C12 side chains. When α-CD was added to the gel-like aqueous solution, the gel was converted to a sol mixture because hydrophobic interactions of C12 side chains were dissociated by the formation of inclusion complexes of α-CD with C12 side chains. Upon addition of ADA to a binary sol mixture of p(AA/C12) and α-CD, α-CD interacted predominantly with ADA, and then hydrophobic associations of C12 side chains were restored, resulting in a sol-to-gel transition. When a ternary gel mixture of p(AA/C12), α-CD, and ADA was irradiated with UV light, ADA was isomerized from trans to cis, a.
Dispersing mechanism of carboxymethyl starch as water‐reducing agent

In this article, by using zeta (ζ) potential analyzer, X-ray photo spectroscopy, and UV–visible adsorption spectrophotometer, the adsorption characteristics and surface electrochemical properties of carboxymethyl starch (CMS) as water-reducing agent on cement particles and its effects on the fluidity of cement paste were studied in comparison with traditional naphthalene sulfonic acid–formaldehyde condensates, whose dispersion ability mainly depends on electrostatic repulsive force caused by ζ-potential. The results indicate that the adsorption conformation of CMS is dendritic, generating strong steric hindrance by branched chains and polar side chains of adsorption layer, and the dispersion capacity of CMS mainly comes from steric hindrance effect rather than electrostatic repulsive force. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci 2007
Anomalous behavior of the second and third harmonics generated by femtosecond Cr:forsterite laser pulses in SiC–polymer nanocomposite materials as functions of the SiC nanopowder content

Femtosecond pulses of 1.25 µm Cr:forsterite laser radiation were used to study second- and third-harmonic generation in silicon carbide nanopowders embedded in a poly(methyl methacrylate) (PMMA) film. Harmonic generation processes extend the analytical and sensing abilities of light-scattering techniques, including Raman spectroscopy, offering a convenient and efficient approach to the analysis of nanocomposite materials where nanoparticles tend to agglomerate, masking informative features in Raman spectra. The second- and third-harmonic yields are shown to display an anomalous, counterintuitive behavior as functions of the SiC nanopowder content in a polymer film. Whereas harmonic generation in polymer films with a high content of SiC nanocrystals is quenched by the absorption of agglomerating nanoparticles, the influence of absorption is less detrimental in nanocomposite films with a lower SiC content, leading to the growth of the second- and third-harmonic yields. Nanocomposite films with a lower SiC content are also characterized by a higher breakdown threshold, allowing pump pulses with higher fluences to be applied for more efficient harmonic generation. Copyright © 2003 John Wiley & Sons, Ltd.
Photocatalytic degradation of organic pollutants with Ag decorated free-standing TiO2 nanotube arrays and interface electrochemical response

Decoration of TiO2 by metal nanoparticles allows for the fabrication of a new nanocomposite electrode with enhanced performance in photo-electrochemical applications. In this article, we report a facile way to synthesize free-standing, highly orientated TiO2 nanotube (TiO2-NT) arrays by a new kind of two-step electrochemical anodization method, and an efficient decoration of uniform sized Ag nanoparticles onto the outer and inner surface of TiO2 nanotubes through a wetting-thermal decomposition route. In particular, compared with pure TiO2-NT arrays, the testing of nanoelectrode made with Ag/TiO2-NTs composite arrays presents enhanced efficiency in photocatalytic degradation of methylene blue dye and organic pollutant of pentachlorophenol, and improved electrochemical responses as results of the suppression of electron/hole pairs from recombination and acceleration of surface charge transfer by Ag nanoparticles.
Effect of Polymer Processing on the Performance of Poly(3-hexylthiophene)/ZnO Nanorod Photovoltaic Devices

Effective infiltration of the polymer into the nanostructured oxide is critical for optimizing the performance of hybrid π-conjugated polymer/nanostructured metal oxide semiconductor photovoltaic devices. We investigated the effect of polymer processing parameters, solvent selection, and thermal annealing on poly(3-hexylthiophene) (P3HT)/ZnO nanorod photovoltaic devices and found that these play an important role in the degree of polymer infiltration and the subsequent device performance. We demonstrate that using dichlorobenzene as a solvent produced better performance devices than using chloroform. In addition, the infiltration of P3HT into the ZnO nanorod array has been improved through annealing and subsequent slow cooling. Time-resolved microwave conductivity studies reveal an increase in the photoconductivity of the composite devices with annealing, resulting from changes in both the polymer and ZnO. The device performance was shown to increase with enhanced infiltration, and the devices that had be.
Optimized Conditions of Model Processing for Ready-to-eat Style Galbi-jjim Prepared by Sous-vide and Cook-chill System

To develop ready-to-eat (RTE) style Korean traditional Galbi-jjim, the optimal conditions for sous-vide cooking and cookchill preparation and the sensory properties of the cooked products were investigated. During heating, the meat core temperatures reached within 30 min and 45 min when a water bath and combination oven were used, respectively. Chilling to within 45 min was conducted to meet the standards for microbiological safety set by the UK Department of Health and Social Security (DHSS) Guideline. Galbi-jjim that was vacuum-cooked in a water bath was much more tender than that of Galbi-jjim prepared using the cook-chill method, but had no difference in any reheating methods. The average sensory scores of juiciness and the overall acceptance of Galbi-jjim were significantly higher when water bath cooking was used, and there were no differences in reheating methods. In conclusion, the serial methods of sous-vide processing and rapid chilling can be applied to produce RTE traditional Galbi-jjim, and this can be conducted while meeting the standards specified in safety guidelines.
Evolution of Crystallinity and Specific Gravity of Potato Starch versus Water Ad‐ and Desorption

Interrelation between water vapour sorption hysteresis on native potato starch and X-ray diffraction structure analysis has been investigated. The crystallinity appears to be significantly dependent on water content and is modified by the ad-sorption state. The dependence has been specifically studied for (100) reflexion intensity which increases largely and linearly with hydration and is constantly larger in desorption. The specific gravity measurements obtained by gas comparison and liquid pycnometry have shown significantly higher values in adsorption than in desorption. The facts presented here show the importance: – of water as a necessary compound for the building up of crystalline structure of B starch and – of the mobility of α-D-glucosidic chains to account for the hysteresis in all three properties studied when observed at equal water content. Anderung der Kristallinitat und Dichte von Kartoffelstarke mit der Wasserdampf-Ad- und -Desorption. Die Wechselbeziehungen zwischen der Wasserdampfsorptions-Hysteresis und der Rontgenbeugungs-Strukturanalyse bei nativer Kartoffelstarke wurden untersucht. Die Kristallinitat scheint signifikant vom Wassergehalt abhangig zu sein und ist im Ad- und Desorptionszustand unterschiedlich. Diese Abhangigkeit wurde insbesondere bei einer Reflexionsintensitat 100 untersucht, die bei der Wasseraufnahme stark und linear zunimmt und bei der Desorption konstant groser ist. Die Werte der Dichtemessungen lagen sowohl bei der Messung mit einem Gaspyknometer als auch mit einem Flussigkeitspyknometer wahrend der Adsorption signifikant hoher als wahrend der Desorption. Die hier mitgeteilten Ergebnisse fuhren zu der Schlusfolgerung, das – Wasser ein notwendiger Bestandteil fur den Aufbau der kristallinen Struktur von B-Starke ist, und das – die Beweglichkeit der α-D-glucosidischen Ketten fur die Hysteresis bei allen drei untersuchten Eigenschaften (Wasserdampfsorption, Dichte, Rontgenbeugung) verantwortlich ist.
Kollaboratives Indexieren und die Emergenz neuer sozialer Netzwerke

Kollaboratives Indexieren (Collaborative Tagging) gibt den Informationsnutzern die Deutungshoheit der von ihnen konsumierten Informationen zuruck und macht diese zugleich anderen Nutzern zuganglich. War es zuvor der Autor selbst, der seine Dokumente inhaltlich mit Schlagwortern oder anderen Metadaten auszeichnete, um so eine inhaltsbasierte Suche zu ermoglichen, liegt nun die Kontrolle uber eine Auszeichnung beim Nutzer selbst. Diese gemeinschaftlich gewonnenen Metadaten – auch bezeichnet als Folksonomies - erlauben eine masgeschneiderte, personalisierte Suche uber die damit ausgezeichneten Objekte und daruber hinaus eine auf Assoziationen und Querverweisen beruhende Navigation durch den Suchraum. In groser Zahl entstehen derzeit neue Web2.0-Anwendungen, die das kollaborative Indexieren von Objekten jeder Art erlauben: Textdokumente, HTML-Seiten, Multimedia-Daten, aber auch Objekte aus der realen Welt (Bucher, Konsumguter, Personen, etc.) werden kollaborativ indiziert. Auf der einen Seite erlaubt die Mehrzahl dieser Anwendungen eine explizite Vernetzung mit anderen, befreundeten oder vertrauenswurdigen Nutzern. Andererseits entstehen durch das gemeinschaftliche Indexieren von Objekten neue Verknupfungen zwischen Nutzern, die bislang nicht bestanden haben oder nicht erkannt werden konnten. Diese emergenten sozialen Netzwerke konnen effizient dazu genutzt werden, die Qualitat der erzielten Suchergebnisse zu verbessern und die Menge der gewonnenen Suchergebnisse schrittweise assoziativ zu erweitern.
Crystal and molecular structure of the (μ-oxo)bis[aquobis(phenanthroline)iron(III)] complex, a Raman spectroscopic model for the binuclear iron site in hemerythrin and ribonucleotide reductase

Cristallisation dans le groupe P1. Affinement jusqu'a R=0,0895. Le cation dimere montre une longueur de liaison Fe−O normale, 1,785 A et un angle Fe−O−Fe de 155,1°. Presentation detaillee des spectres IR et Raman pour l'etude de la vibration Fe−O−Fe
Study on synthesis and thermal properties of polyurethane–imide copolymers with multiple hard segments

Different multiple hard segment polyurethane–imide copolymers (MHPUI) were synthesized and characterized. FTIR spectroscopy confirmed the characteristic absorption of the MHPUI copolymer. The difference in the imide group FTIR absorption bands in different MH segment PUI copolymers was found in this study and was explained by the different MH segment types, hard segment contents, and hard segment rigidity with different interactions of the molecular chains. The hard segment interaction in MHPUI with an increase of the structure rigidity of the short hard segments is strengthening. The DSC analysis revealed that the glass-transition temperature of the soft segment of PUI rose in value from −42 to −3.4°C with the introduction of MH and different MH segments. The DSC results suggest that the soft segment is more compatible with the hard segment rigidity increase. The TGA results showed the hard segment structure symmetry has a more important role in the MHPUI thermal stability. Every sample containing symmetrical structure short hard groups (4,4′-diphenylmethane diisocyanate or 4,4′-diaminodiphenylmethane) is more thermally stable than that with worse symmetry structure groups (2,4-toluene diisocyanate or 3,3′-dichloro-4,4′-diamino-diphenylmethane). The three-step mechanism of PUI thermal degradation was further verified by the TGA study. The thermally unstable group was confirmed as urethane or a urea–urethane segment. The TGA results showed that MHPUI copolymers with higher separation of the soft–hard phase have higher thermal stability. © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 84: 2206–2215, 2002
Short-Range Exciton Couplings in LH2 Photosynthetic Antenna Proteins Studied by High Hydrostatic Pressure Absorption Spectroscopy

The effects of high hydrostatic pressure (up to 8 kbar) on bacteriochlorophyll a Qy electronic absorption bands of LH2 photosynthetic antenna complexes have been studied at ambient temperature. A variety of samples were studied, including intact membranes and isolated complexes from wild type and mutant photosynthetic bacteria Rhodobacter sphaeroides, Rhodopseudomonas acidophila, and Rhodospirillum molischianum. The spectra of the complexes universally red shift and broaden under elastic compression, while the variations of the integrated intensity remain within the experimental uncertainty. A qualitatively different slope and variation of the slope of the pressure-induced shift is observed for the B800 and B850 absorption bands of LH2 complexes belonging to quasi-monomer and aggregated pigments, respectively. For the complexes from Rhodobacter sphaeroides, e.g., the corresponding slopes are −28 ± 2 and −65 ± 2 cm-1/kbar. The shift rate of the B800 band declines with pressure, while the opposite is observ.
Evolution du comportement mécanique d'un matériau modèle soumis à une dissolution progressive

Cet article presente une methodologie pour predire l'evolution du comportement mecanique d'une roche au cours de processus d'erosion chimique, symptomatiques du stockage profond du CO2 dans des aquiferes salins. Une methode permettant d'obtenir des echantillons a microstructure statistiquement equivalente a des echantillons de roche naturelle a ete developpee. Deux scenarii d'erosion numerique ont ete propose pour le materiau numerique et a l'echantillon reel : l'un pour lequel l'espace poral croit de maniere isotrope, l'autre privilegiant l'erosion dans les zones ou l'ecoulement de la phase interstielle est plus prononcee. Pour chaque scenario, l'evolution des comportements elastiques a ete analysee en lien avec l'evolution de proprietes de transport.
Adsorption and Diffusion of Carbon Dioxide on Metal−Organic Framework (MOF-5)

Adsorption equilibrium and diffusion of CO2 on microporous metal−organic frameworks (MOF-5, or IRMOF-1) crystals were experimentally studied by the gravimetric method in the pressure range up to 1 atm. The MOF-5 crystal cubes of about 40−60 μm in sizes were synthesized by the solvothermal method. Freundlich adsorption isotherm equation can fit well CO2 adsorption isotherms on MOF-5, with isosteric heat of adsorption of about 34 kJ/mol. Diffusion coefficient of CO2 in the MOF-5 is in the range of 8.1−11.5 × 10−9 cm2/s in 295−331K with activation energy of 7.61 kJ/mol. MOF-5 offers attractive adsorption properties as an adsorbent for separation of CO2 from flue gas.
The effect of covalent surface immobilization on the bactericidal efficacy of a quaternary ammonium compound

This study investigates the effect of surface immobilization on the bactericidal function of a quaternary ammonium compound. Quaternary ammonium silane (QAS) coated planar surfaces did not produce any measurable mortality of Staphylococcus aureus, while 1 µm QAS‐coated microparticles did produce S. aureus mortality. The experiments using QAS‐coated microparticles indicate that the ability of QAS molecules to disrupt the cell wall is not hindered by covalent immobilization of QAS to a surface. These results provide evidence that S. aureus cells on a QAS‐coated planar surface are not exposed to a sufficient number of QAS molecules to produce significant mortality. This result has important implications for the development of self‐decontaminating coatings. Covalent immobilization is used to prevent leaching of the bactericidal compound. However, covalent immobilization may result in a significant tradeoff in bactericidal performance. Published in 2007 by John Wiley & Sons, Ltd.
Augmented Reality-Assisted Robot Learning Framework for Minimally Invasive Surgery Task

This paper presents an Augmented Reality (AR)assisted robot learning framework for Minimally Invasive Surgery (MIS) tasks. The proposed framework exploits an external optical tracking system to collect human demonstration. Gaussian Mixture Model (GMM) and Gaussian Mixture Regression (GMR) are utilized to encode and generate a robust desired trajectory for transferring to the real robot for the MIS task. The HoloLens 2 Head-Mounted-Display (HMD) is integrated for intuitive visualization of the robot configuration under the constraint of a small incision on the patient's abdominal cavity during the demonstration phase. Experiments are conducted to verify the feasibility and performance of the proposed framework and compared it with the kinesthetic teaching-based modality in a tumor resection MIS task. The results illustrate that the proposed AR-assisted robot learning framework requires lower workload demand, achieves higher performance and efficiency, and ensures the feasibility of the learned results for reproduction on a real robot for MIS tasks.