Miracle-dz/UniFAR-FTUs huggingface dataset:
Kinetic Modeling of the Oxidation of Ammonia in Flames

Abstract We have investigated theoretically a variety of burner-stabilized and freely propagating NH3/2 and NH3/H2/2. flames. The agreement between theory and experiment is generally good except, perhaps, for very rich flames, where it appears that the kinetic model may be missing important pyrolysis steps. Nevertheless, the important NO and N2 formation reactions can be identified. In lean flames, nitric oxide is produced primarily through the nitroxyl (HNO intermediate, formed either by the reaction of NH2. with oxygen atoms or NH with hydroxyl and oxygen molecules. Similarly, in lcan flames conversion of NO to N2. is by reaction with NH2 or NH, forming NNH or N2.O as intermediates. Under richer conditions NH2.and NH are rapidly converted to nitrogen atoms, and the extended Zel'dovich mechanism becomes responsible for NO formation and the conversion of NO to N2. In addition to our analysis of the nitric oxide production and destruction paths, we find from a sensitivity analysis that the most important r.
28 Are Humans Peacocks or Robins ?

Sociobiological approaches have made great inroads into psychological science over the last few decades. This has not come without a fight. One of the main fronts on which the battle has been fought is the origins of human sex differences. Evolutionary psychologists have made a strong case thatmany basic sex differences in our species have an evolutionary origin; the case is now so strong, in fact, that it seems unreasonable to deny a significant evolutionary contribution. A question mark remains, however, over the relative magnitude of the evolved differences. Are we highly dimorphic, polygynous animals like peacocks? Or are we relatively monomorphic, pairbonding animals like robins? In this chapter, I argue that we are closer to the latter than the former – a fact that makes us somewhat anomalous among the animals. In many species, the males alone compete for mates and the females alone choose from among the males on offer. In our species, in contrast, both sexes compete for mates and both are choosy about their mates. Certainly, males compete more fervently and females are choosier, at least in early courtship and for low-commitment relationships. But the most conspicuous feature of the human mating system is mutual mate choice, coupled with relatively modest levels of overall dimorphism. At first glance, this might seem to clash with predictions from evolutionary psychology. On closer inspection, though, the pattern makes good Darwinian sense. One of the main driving forces behind the evolution of sex differences is parental investment. Across species, larger sex differences in parental investment are associated with greater levels of dimorphism. In most species, the females invest a great deal, the males little or nothing, and thus sex differences are substantial. But in our species, males often invest in offspring as well (albeit less reliably and to a lesser extent than females). As a result, most sex differences in Homo sapiens are comparatively muted. Contrary to popular opinion, the evolutionary psychological literature strongly supports this assertion. To illustrate, this chapter surveys three main lines of research conducted by evolutionary psychologists, namely sex differences in the desire for casual sex, sex differences in the strength of certain mate preferences, and sex differences in proneness to sexual vs. emotional jealousy. In each case, I argue that although the differences are real, and although they have an evolutionary origin, they turn out to be relatively modest compared to the differences found in most other species. There is little doubt at this point that humans exhibit meaningful dimorphism in a range of psychological attributes. It is easy, however, to overstate the level of dimorphism, and thus easy to blur the emerging picture of our evolved nature.
Properties of the crosslinked plasticized biodegradable poly(vinyl alcohol)/rambutan skin waste flour blends

Poly(vinyl alcohol) (PVOH)/rambutan skin waste flour (RWF) crosslinked films were successfully prepared by solution casting with glutaraldehyde (GLU) and hexamethylenetetramine (HMTA) and without crosslinker in the presence of glycerol as a plasticizer. The properties of cast films were evaluated by tensile testing, water absorption, and degradation behavior at different weight ratios of PVOH and RWF. The tensile results show that the PVOH/RWF films crosslinked with HMTA exhibited a slight improvement in the tensile strength and Young's modulus but a lower elongation at break than that of GLU-crosslinked films; this was attributed to the better crosslinking effect of HMTA, as shown by the Fourier transform infrared results. The HMTA-crosslinked film showed a lower water absorption and water vapor transmission rate as compared to the GLU-crosslinked and noncrosslinked films. A natural weathering test revealed that the addition of 1.5 wt % GLU and HMTA did not significantly affect the reduction in tensile properties, but the biodegradability test showed that the weight loss of noncrosslinked films was higher than those of the GLU- and HMTA-crosslinked films. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2012
Safety assessment of polymeric additives for food packaging: Hydrolysis of polymeric plasticizers by digestive fluids

The in vitro hydrolysis of poly(1,2-propylene adipate) by digestive fluid liquids was studied to assess the safety of polymeric plasticizers that could migrate into food. A high extent of hydrolysis was obtained with freshly prepared intestinal fluid solutions. High performance size exclusion chromatography analysis indicated that the bulk plasticizer completely disappeared and that low molecular weight oligomers were formed within 4 h. Hydrolysis did not result in a significant conversion to the free monomers, like adipic acid, as was shown by gas-phase chromatography. Measurements by NMR indicated that the cleavage selectively occurred at primary ester linkages. Fractionation of the hydrolysis products on silica gel gave six oligomeric fractions, which were recovered and analyzed. The absolute molecular weight of the plasticizers and the average molecular weight of the hydrolysis products were evaluated using proton NMR. Hydrolysis did not take place (<2%) under simulated gastric and saliva conditions. © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 83: 956–966, 2002
SWELLING BEHAVIOUR OF CELLULOSE BY CHEMICAL AND MECHANICAL TREATMENTS

Chemical and mechanical pulps and pure celluloses were swollen by chemical and mechanical treatments, and these swelling mechanisms were studied. The samples were treated with SO2-diethylamine in dimethyl sulfoxide as chemical swelling treatments, and were beaten with a PFI mill as mechanical treatments. Crystallinities and water retention values were measured for the treated samples, and were compared in reference to chemical and mechanical treatments, Crystallinities were controllable from the original ones to the amorphous state for chemical pulps and pure cellulose samples by controlling the amounts of SO2-diethylamine. Simultaneously, water retention values were increased from less than 100% up to more than 400%. In these decrystallization processes, there was a range of the amounts of reagents where water retention values were increased while crystallinities were equal to those of the original samples. This phenomenon was identical to those observed for chemical pulps by beating treatments. Thus, there seems to be a mechanism of beating in which hydroxyl groups in non-crystalline regions, which are originally inaccessible to water, become accessible to water by the mechanical treatments. The increase in accessibility of hydroxyl groups in non-crystalline regions may have an influence on swelling and flexibility of pulp fibers and physical properties of papersheets greater than that of fibrillation.
Fast Evaluation of Geometries and Properties of Excited Molecules in Solution: A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile

We present a method to evaluate ab initio energy, wave function, and gradient of a solvated molecule in an electronically excited state. In particular, this paper extends the Polarizable Continuum Model (PCM) to a specific level of theory for the interpretation of the electronic spectra: configuration interaction (CI) among all singly substituted determinants using a Hartree−Fock reference state. This method, in very wide use, allows investigations of both structures and properties of electronically excited molecules through the evaluation of analytical energy derivatives with respect to various parameters. The most relevant formal aspects on the extension of the theory to solvated systems are discussed, and numerical applications to the study of geometries and one-electron properties of the low-lying excited states of 4-dimethylamino benzonitrile (DMABN) in acetonitrile solution are presented.
In situ synthesis of MoS2 on a polymer based gold electrode platform and its application in electrochemical biosensing

Bulk layers of MoS2 were synthesized in situ on a polymer substrate at low temperature. The negative charges carried by the layered MoS2 are used to immobilize horseradish peroxidase conjugated IgG via the electrostatic attraction, forming an Au–MoS2/HRP hybrid. Trace H2O2 released from IgG-horseradish peroxidase was successfully evaluated in the linear range of 0–20 ng mL−1.
Radical clocks as probes of 1,4-biradical intermediates in the photochemical cycloaddition reactions of 2-cyclopentenone with alkenes

The products of the photochemical reaction of 2-cyclopentenone with 1,6-heptadiene and with vinylcyclopropane have been examined. With 1,6-heptadiene the products were cyclobutanes, which arise from 2 + 2 photocycloaddition between the cyclopentenone carbon–carbon double bond and one of the two terminal double bonds of the heptadiene. The 1,4-biradical that is an intermediate in this reaction contains a derivative of a 1-hexenyl radical; no products derived from cyclization of this intermediate to a cyclopentylmethyl radical were observed. With vinylcyclopropane some of the products isolated also arose from 2 + 2 photocycloaddition; in addition, comparable quantities of products resulting from rearrangement of the intermediate 1,4-biradical were obtained. In this case the initially produced intermediate 1,4-biradical contains a cyclopropylmethyl radical that can rearrange to a homoallylic radical; the products isolated were derived from intramolecular disproportionation in the new 1,7-biradical containing.
Predictive QSPR modeling of the acidic dissociation constant (pKa) of phenols in different solvents

Given the importance of ionization constant (pKa) of phenols in explaining the mechanism of their toxicity, it is of interest to develop theoretical models for the prediction of pKa values of phenols in different solvent systems. In the present communication, we developed predictive QSPR models for pKa values of substituted phenols in seven different solvent systems such as water, dimethyl sulfoxide (DMSO), methanol, dimethylformamide (DMF), acetonitrile (AN), isopropanol, and tert-butanol using quantum topological molecular similarity (QTMS) descriptors. The data set was divided into training and test sets, and models were developed using partial least squares (PLS) regression from the training set. The predictive potential of the developed models was assessed by the prediction of pKa values of the test set compounds. Root mean square error of prediction (RMSEP) values were used as objective function for selection of the best models in different solvent systems. Good predictive models were developed in all solvent systems except isopropanol. Considering all seven solvent systems, distance descriptors give consistently good results whereas ellipticity descriptors are of less importance. Moreover, plots of ‘variable importance in the projection’ (VIP) for the best models highlight the importance of the bond connecting the phenolic oxygen to the aromatic ring. This suggests the diagnostic nature of QTMS descriptors in identifying the reaction center in acidic dissociation of phenols. Copyright © 2008 John Wiley & Sons, Ltd.
Soil Phosphorus Distribution as Affected by Manure Compost Phosphorus Concentration and Incorporation

Phosphorus (P) from manure can become an environmental pollutant if applied to soil at rates in excess of plant uptake. This research examined the effects of composted beef cattle manures from two feeding regimens on soil P storage and forms. Composted manures were applied in the spring before planting (preplant) with incorporation, in spring after planting (postplant) without incorporation, or in winter without incorporation. Soils were sampled following 1 and 2 years of treatment at depths to 15.0 cm. All P fractions from both composted manures increased over pre-amended levels. High-P composted manure increased total P (TP) and inorganic P (IP) more than low-P composted manure. Total P and IP were greater in soils receiving low-P composted manure postplant than in those receiving manure preplant. Accumulation of TP and IP in uppermost depths was greater in the second year of composted manure application than in the first year. Appropriately managing composted manure requires integrating P concentration, time of application, and incorporation.
Ruhsallık, Duygusal Zekâ Ve Dönüştürücü Liderlik Davranışları Üzerine Bir Araştırma

Bu calismanin amaci ruhsallik, duygusal zekâ ve donusturucu liderlik arasindaki iliskiyi belirlemektir. Arastirma orneklemi, farkli organizasyonlarda calisan yuz yirmi yedi liderden olusmaktadir. Arastirmaya katilanlar; Ashmos & Duchon’un (2000) Ruhsallik Olcegindeki bazi maddeler, Schutte, Malouff, Hall, Haggerty, Cooper, Golden ve Dornheim’nin (1998) Duygusal Zekâ Testindeki bazi maddeler ve Bass & Avolio’nun (1995) Coklu Liderlik Anketindeki bazi maddelerden bu arastirma icin olusturulan bir anketi cevaplamislardir. Pearson korelâsyon katsayisi ruhsallik, duygusal zekâ ve donusturucu liderlik arasinda anlamli ve pozitif yonde bir iliski oldugunu gostermistir. Coklu dogrusal regresyon analizi sonuclari, donusturucu liderligi belirlemede ruhsalligin ve duygusal zekânin etkisi oldugu hipotezini desteklemistir. Bu arastirma, donusturucu liderlerin ruhsallik ve duygusal zekâlarini isleriyle butunlestirdiklerini gostermektedir. Arastirma sonuclari, hem kuramsal olarak hem de liderlik etkililigi konusundaki diger calismalar sonucunda onerilen ruhsallik, duygusal zekâ ve donusturucu liderlik davranislari arasindaki iliskileri destekleyen kanitlar sunmaktadir.
Local and global dynamics of atactic polypropylene melts by multiple field 13C nuclear magnetic resonance

13C NMR T1, NOE, and T1ρ were measured for an atactic polypropylene (aPP) melt at 5, 25, 75, and 125 MHz 13C Larmor frequencies from 43 °C to 260 °C. The data were fit very well with a model for C–H vector reorientation composed of very fast librational relaxation, intermediate segmental relaxation, and a normal mode contribution described by Rouse dynamics modified for entanglement effects. The longest relaxation time calculated from this fit agrees reasonably well with the value obtained from viscoelastic measurements on similar systems. The amplitude of the normal mode contribution for aPP is much smaller than that found for polyethylene in a previous study. The temperature dependence of the segmental dynamics is very similar to that of the viscosity indicating that conformational transitions are the fundamental motions for flow for aPP. The width of the distribution of relaxation times of segmental dynamics remains unchanged at about 1.3 decades from Tg+45 to Tg+250 K.
Um modelo de agrupamento multi-view com ponderação simultânea de tabelas e variáveis

Multi-View Clustering models can be viewed as a way to extract information from different data representations to improve the clustering accuracy. In multi-view clustering, it is common to exist some irrelevant views and among the relevant ones, some may be more or less relevant than others to contribute in the final partition. This is why the most part of existing multi-view algorithms assign a weight to each view aiming to compute its relevance in the clustering process. However very few algorithms computes also the relevance weight of variables inside each view aiming to achieve automated feature selection. This work proposes a muti-view hard c-means clustering algorithm with automated computation of weights for both views and variables in such a way that the relevant views as well as the relevant variables in each view are selected for clustering. Compared to previous similar works, an advantage of the proposed method is that, apart the need to know previously the number of clusters, there are no additional parameters to tune. Experiments with benchmark data sets corroborate the usefulness of the proposed method.
Glancing Angle Deposition of Silver Promoted by Pre‐Deposited Nanoparticles

Glancing angle deposition (GLAD) on a smooth substrate has certain limitations, which may be overcome if nanoparticles are deposited first. This study compares the growth of silver columns on a smooth substrate and over pre-deposited small copper (O16 nm) and big C:H plasma polymer nanoparticles (O110 nm). Cu nanoparticles help to the growth of the columns but their surface density does not play a major role. C:H nanoparticles ensure the growth of the column from each particle and therefore increased surface density of C:H nanoparticles results in an increased number of columns. In addition, the columns grow even at very small angles of incidence (40°). At high angles of incidence secondary columns start to grow on primary columns and also on the smooth substrate surface in between them.
Glass Transition Temperature, Free Volume, and Curing Kinetics of Unsaturated Polyester

Variations of glass transition temperature and free volume during the period of curing reaction for unsaturated polyester were calculated respectively from a theoretical equation developed in this work and Shimha-Boyer’s free volume equation. The calculated free volume was applied to Huang & Lee’s curing kinetic model to predict DSC curing reaction data of unsaturated polyester. Good agreement between the prediction and experimental results was found.
SUPERHEATED STEAM IMPINGEMENT DRYING OF TORTILLA CHIPS

ABSTRACT Low-fat snack products are the driving forces for the drying of tortilla chips before frying. Super-heated steam impingement drying of foods has the advantage of improved energy efficiency and product quality. The temperature profile, drying curves, and the physical properties (shrinkage, crispiness, starch gelatinization and microstructure) of tortilla chips dried at different superheated steam temperatures and heat transfer coefficients were measured. Results indicated that the steam temperature had a greater effect on the drying curve than the heat transfer coefficient within the range of study. The microstructure of the samples after steam drying showed that higher steam temperature resulted in more pores and coarser appearance. The modulus of deformation and the shrinkage of tortilla chips correlated with moisture content. A higher steam temperature caused less shrinkage and a higher modulus of deformation. The pasting properties showed that samples dried under a higher steam temperature and.
How patchy can one get and still condense? The role of dissimilar patches in the interactions of colloidal particles

We investigate the influence of strong directional, or bonding, interactions on the phase diagram of complex fluids, and in particular on the liquid–vapour critical point. To this end we revisit a simple model and theory for associating fluids which consist of spherical particles having a hard-core repulsion, complemented by three short-ranged attractive sites on the surface (sticky spots). Two of the spots are of type A and one is of type B; the interactions between each pair of spots have strengths , and . The theory is applied over the whole range of bonding strengths and results are interpreted in terms of the equilibrium cluster structures of the coexisting phases. In systems where unlike sites do not interact (i.e. where ), the critical point exists all the way to . By contrast, when , there is no critical point below a certain finite value of . These somewhat surprising results are rationalised in terms of the different network structures of the two systems: two long AA chains are linked by one BB bond (X-junction) in the former case, and by one AB bond (Y-junction) in the latter. The vapour–liquid transition may then be viewed as the condensation of these junctions and we find that X-junctions condense for any attractive (i.e. for any fraction of BB bonds), whereas condensation of the Y-junctions requires that be above a finite threshold (i.e. there must be a finite fraction of AB bonds).
Specific Immunotherapy and Central Immune System

Despite the current knowledge, the mechanisms by which the specific immunotherapy (SIT) achieves clinical improvement remains unclear. However, it is now clear that the immune tolerance is one of the major targets of this kind of treatment. Immune tolerance depends on different mechanisms, including T-cell anergy, T-cell depletion by apoptosis, and active immune suppression (Akdis & Akdis, 2011). One of the goals of SIT is the induction of tolerance to allergens to which the patient is sensitized. IL-10 is probably a relevant cytokine induced by this treatment and is associated to regulatory T cells (T-regs) that actively control or suppress the function of other cells, generally in an inhibitory pattern (Frew, 2010). The changes in microenvironment due to the decrease in histamine and PGE2 release by mast cell, and the IL-10 and TGF- release by dendritic cells (DC) could switch the T-cell population into T-regs. These alterations will then lead to tolerance (Schmidt-Weber & Blaser 2005). Much of the knowledge about SIT has been based on studies using subcutaneous route of administration (SCIT), but increasing data is now available based on studies using sublingual immunotherapy (SLIT). The sublingual mucosa, where the deposition of the extract occurs, has very particular characteristics, quite different from the cellular subcutaneous tissue. The dendritic cells present in the buccal region are distinct from the Langerhans cells present in the skin. These cells present, constitutively, receptors with high affinity for IgE, FcRI+, MHC class I and II molecules, as well as co-stimulation molecules, namely CD40, CD80/B7.1 and CD86/B7.2 (Allam et al., 2006). There is also expression of CD14, a lipopolysaccharide (LPS) receptor, which is relevant for the modulation of Th2 and Th1. In SLIT, the allergen is captured by the DC cell by C-lectin endocytosis receptors and/or by ligation to the IgE on the surface. After the internalization, the migration to the regional lymphoid nodules occurs, and it is then presented to the T cells (Geijtenbeek, 2006). A study that compares the DC population in the oral and nasal mucosa was able to demonstrate that only the DC myeloid type is profusely present in the oral region, in contrast with the nasal mucosa where both populations are present (Allam et al., 2006). Another very important difference is the high expression levels of FcRI in the oral mucosa, which is almost absent in the skin’s Langerhans cells (Allam et al., 2003). Furthermore, the expression levels of MHC class I and II molecules, CD40, CD80 and CD86 is significantly higher in oral DC than in the skin.