Miracle-dz/UniFAR-FTUs huggingface dataset:
Raman Spectroscopic Measurements of Scandium(III) Hydration in Aqueous Perchlorate Solution and ab Initio Molecular Orbital Studies of Scandium(III) Water Clusters: Does Sc(III) Occur as a Hexaaqua Complex?

We have shown that Sc(III) in aqueous perchlorate solution occurs as a hexaaqua cation. The weak, polarized Raman band assigned to the ν1(a1g)(ScO6) mode of the hexaaqua Sc(III) ion has been studied as a function of concentration. Besides the isotropic component at 442 cm-1, two weak depolarized modes at 295 and 410 cm-1 were measured in the Raman effect. These two modes of the ScO6 unit were assigned to ν5(f2g) and ν2(eg), respectively. The infrared active mode,ν3(f1u), was found at 460 cm-1. The Raman spectroscopic data suggest that the hexaaqua Sc(III) ion is stable in perchlorate solution within the concentration range measured. Furthermore, the frequency data confirm the centrosymmetry of the Sc(III) aqua complex, contrary to earlier Raman results. The ScO6 unit possesses Oh symmetry (water seen as point mass). These findings are in contrast to ScCl3 solutions, where chloride replaces water in the first hydration sphere and forms one or more chloro complexes. Gas-phase structures, binding energies, a.
Recent developments in polymer applications of small-angle neutron, X-ray and light scattering

Recent advances in the small-angle scattering of X-rays, neutrons and light by polymers are reviewed. The three techniques are compared, from both experimental and theoretical points of view. Applications are discussed for the study of homophase and heterophase polymers, both in solution and in the solid state, as well as for unoriented and oriented crystalline polymers.
Methane formation in aerobic environments

Methane (CH_4), the second principal anthropogenic greenhouse gas after CO_2, is the most abundant reduced organic compound in the atmosphere and plays a central role in atmospheric chemistry. Therefore a comprehensive understanding of its sources and sinks and the parameters that control emissions is prerequisite to simulate past, present and future atmospheric conditions. Until recently biological CH_4 formation has been associated exclusively with anoxic environments and methanogenic activity. However, there is growing and convincing evidence of alternative pathways in the aerobic biosphere including terrestrial plants, soils, marine algae and animals. Identifying and describing these sources is essential to complete our understanding of the biogeochemical cycles that control CH_4 in the atmospheric environment and its influence as a greenhouse gas.
Development of a mobile phone application to monitor fruit and vegetable consumption and choice motivation in Nairobi

Integrated information on food intake and food choice behaviour of urban consumers in low and middle income counties (LMICs) can increase the potential of agriculture-for-nutrition-actions in (peri-)urban areas. However, food consumption research tends to focus on either dietary intake or psychological determinants. The ENRICH project aims to develop and validate a tool that integrates fruit and vegetable intake (FVI) and food choice motives (FCM) in urban Kenya. By combining both domains we aim to get better insights in consumption patterns, overcome drawbacks of traditional measurements and shorten the time to data availability. This abstract presents the tool development process.
Optical investigation of highly strained InGaAs‐GaAs multiple quantum wells

Low‐temperature optical transmission spectra of several InxGa1−xAs/GaAs strained multiple quantum wells (MQWs) with different well widths and In mole fractions have been measured. The excitonic transitions up to 3C‐3H are observed. The notation nc‐mH(L) is used to indicate the transitions related to the nth conduction and mth valence heavy (light) hole subbands. Steplike structures corresponding to band‐to‐band transitions are also observed, which are identified as 1C‐1L transitions. The calculated transition energies, taking into account both the strain and the quantum well effects, are in good agreement with the measured values. In these calculations the lattice mismatch between the GaAs buffer and the InGaAs/GaAs MQW is taken into account and the valence‐band offset Qv is chosen as an adjustable parameter. By fitting the experimental results to our calculations, we conclude that the light holes are in GaAs barrier region (type II MQW) and the valence‐band offset Qv is determined to be 0.30. A possible .
Excitation and Relaxation of Swift Heavy Ion Irradiated Dielectrics

The structural modifications of insulators after swift heavy ion irradiation are studied by applying a combination of the Monte-Carlo method (MC), used to describe the excitation and relaxation induced by the penetrating ion in the electronic subsystem, with the two temperature model (TTM) describing the temporal evolution of the lattice temperature heated by the hot electronic system. This MC-TTM combination demonstrates that secondary ionizations play a very important role for the track formation process and is capable to compute important material parameters which are often unaccessible by experiments. It is found that the secondary electron generation leads to an additional energy source in the heat diffusion equation related to energy storage in holes. [DOI: 10.1380/ejssnt.2010. 278]
Dynamic Release of Riboflavin from Ethyl Cellulose Coated Barium Alginate Beads for Gastrointestinal Drug Delivery: An in vitro Study

The present work describes the dynamic release of model drug riboflavin form uncoated and ethyl cellulose coated barium alginate beads in the media of continuous varying pH at the physiological temperature 37°C. The drug release behavior has been studied in the simulating gastric fluid (SGF, pH 1.2) for 0–2 h and then in the simulating intestinal fluid (SIF pH 6.8) for 2–48 h. In addition to the traditional dissolution test (TDT, the dynamic release has also been studied by a newly developed method, called ‘flow through diffusion cell’ (FTDC). The release profiles, obtained by using these two methods have been found to differ appreciably from each other. Moreover, the nature of the solid mass surrounding the beads in the FTDC method also influences the release behavior of beads. The uncoated beads demonstrated faster drug release of drug in the medium of lower pH (i.e., 1.2) as compared to that in the medium of pH 6.8 and the release process was found to be diffusion controlled.
Thin polymer films prepared by radio frequency plasma sputtering of polytetrafluoroethylene and polyetherimide targets

Plasma polymerization is a common technique used for the deposition of thin polymer films. Radio frequency (rf) sputtering may also be employed for plasma polymerization with the principal difference being the introduction of fragmented polymer species (for the latter) rather than gaseous monomer species into the plasma. The thrust of this work is to study the integrity of thin films prepared by rf plasma sputtering of two substantially different polymer systems. Polytetrafluoroethylene (PTFE) has a simple linear chain molecular structure and is noted for its lubrication and nonwetting properties. Conversely, polyetherimide (PEI) possesses a complex ring molecular structure and is known for its dielectric strength and high temperature stability. The techniques utilized to characterize the films were x‐ray photoelectron spectroscopy (XPS), DRIFT, UV–Visible, x‐ray diffraction, and scanning electron microscopy (SEM). Periodic controlled ion sputter treatment during XPS analysis of both virgin and sputtered .
Ionization coefficients measured in abrupt InP junctions

The ionization coefficients of electrons α (Em ) and holes β (Em) in (100) InP have been obtained by photomultiplication measurements on abrupt Cd‐doped LPE p+‐n junctions having a donor concentration of 1.3×1017 cm−3. Two different methods of producing pure hole injection have been used which give identical results. In the electric field range 5×105<Em <8×105 V cm−1, β≳α and the coefficients may be expressed as α (Em) =7.36 ×106 exp(−3.45×106/Em) cm−1, β (Em ) =2.04×106 exp(−2.42×106/Em ) cm−1. The breakdown voltages calculated using these values of α and β show good agreement with experimental results.
Relationship between detected events in online media

As midias sociais permitem que os usuarios leiam, publiquem e compartilhem informacoes sobre eventos do mundo real. Existem varias tecnicas para detectar ou descobrir eventos do mundo real a partir de noticias ou publicacoes online. No entanto, um problema que muitas vezes e ignorado neste contexto corresponde a descoberta de relacoes entre eventos. Um tipo particular de relacionamento e a semelhanca entre dois eventos, que podem ser usada para organizar e filtrar o fluxo de informacoes fornecidas aos usuarios. Esta tese apresenta uma abordagem para identificar relacoes de similaridade entre eventos previamente detectados em textos curtos das midias online. Dessa forma, e proposto o Autoencoder Neural Event Model (AutoNEM ), um modelo de rede neural nao-supervisionado baseado em autoencoder para descobrir relacoes de similaridade entre eventos estruturados de acordo com o padrao de representacao do 5W1H. Este modelo atende a combinacao de um conjunto de requisitos que ate entao nao foram satisfeitos em uma unica abordagem na literatura. O AutoNEM pode codificar eventos em um espaco latente, incluindo cada atributo 5W1H separadamente, o que permite a busca de relacoes de similaridade entre eventos atraves de suas novas representacoes. Os experimentos usam dados coletados do corpus de noticias EventRegistry para validar a abordagem proposta. Os resultados experimentais indicam que o modelo neural proposto para a deteccao de relacoes de similaridade e efetivo, e ao comparar com alguns baselines tambem se demonstra competitivo. E ainda evidencia algum grau de similaridade em outros pares de eventos que nao foram evidenciados pelos curadores manuais do EventRegistry
Crystal Structures of Substrate and Inhibitor Complexes with AmpC β-Lactamase: Possible Implications for Substrate-Assisted Catalysis

Group I β-lactamases are major resistance determinants to β-lactam antibiotics. Despite intense study, the identity of the catalytic base, the direction of hydrolytic attack, and the functional difference between β-lactam substrates and β-lactam inhibitors remain controversial. To explore these questions, we determined the X-ray crystal structures of several representative β-lactams in their acyl−adduct complexes with the group I β-lactamase AmpC. A complex with the substrate loracarbef and a deacylation-deficient mutant enzyme reveals an ordered water molecule that is consistent with β-face attack of the catalytic water in group I β-lactamases. The ring nitrogen of the substrate is placed to hydrogen-bond with this water in the position it is thought to adopt in the deacylation transition state. In complexes with the inhibitors cloxacillin and moxalactam, conformational restrictions displace the equivalent ring nitrogens, sterically blocking the formation of the presumed deacylation transition-state stru.
Utilisation de l'analyse viscoélastique dynamique à l'étude de la cristallisation isotherme du poly(téréphtalate d'ethylène) amorphe. Application à des composites unidirectionnels avec fibres de verre

Dynamic viscoelastic analysis was used to continuously follow the “cold crystallisation” of poly(ethylene terephthalate) (PET) test bars. Samples which were cut from an amorphous PET sheet were heated to a given temperature in a hot cell. The evolution of the real part of the modulus not only allows the kinetic crystallisation parameters but also the nucleation and growth characteristics to be determined. This method was applied to unidirectional PET/glass fibre composite strips. Thus, the influence of the glass fibres on the morphological and kinetic characteristics of the matrix crystallisation has been investigated.
Atomic ordering in the Laves phases L1 V(Co1–xSix)2 (x = 0.43 and 0.56)

Abstract The synthesis, phase relations, and crystal structures of two truly ternary, partially ordered Laves phases occurring in the V—Co—Si system are reported. The phases termed L1 V(Co1–xSix)2 are found in two distinct phase fields next to TiMnSi-type VCoSi. This so-called E-phase emerges in the centre of the miscibility gap which separates the Co- and Si-rich Laves phase fields. Both fields accommodate several structurally distinct L-phases. The L1-phases V(Co1–xSix)2 (x = 0.43 and 0.56) crystallise in √3a × √3a superstructures of the hexagonal MgZn2 structure type. A rigorous symmetry-based analysis reveals that, at the given compositions, this type of superstructure affords sufficient structural degrees of freedom for ordering of Co and Si atoms on 4 different sites in a manner that enables tuning of hetero-atomic Co—Si interactions to an optimum.
An NMR investigation of the structure-function characteristics of the Pseudomonas aeruginosa dimethylarginine dimethylaminohydrolase

This chapter describes the role of asymmetric methylarginine (AMAs) residues in the regulation of the production of nitric oxide (NO), an important signalling molecule implicated in the maintenance of the vasculature homeostasis. In mammals, asymmetric methylarginines (AMAs) are known endogenous inhibitors of nitric oxide synthase (NOS), the enzyme responsible for the generation of NO in cells. Over the last decade, the interest in AMAs has increased as their accumulation in plasma and tissues with the subsequent impairment of NO production has been linked to a number of pathologies affecting the cardiovascular system. The metabolism of AMAs is controlled by the enzyme dimethylarginine dimethylaminohydrolase (DDAH). The discovery that DDAH is indirectly involved in the regulation of nitric oxide levels led to the assumption that this enzyme could represent a novel attractive therapeutic target. With the purpose of gaining structural information on this class of enzymes, the crystal structure of a bacterial DDAH homologue was solved. DDAH belongs to a recently identified superfamily of enzymes that modify the guanidino moiety of arginine residues. Several crystal structures of these enzymes are now available and will be described with an emphasis on their structural similarities. Finally, the scope of this thesis will be outlined, as an effort to pursue further structural work on DDAH enzymes with the application of NMR methodology to assist in the discovery of the enzyme’s dynamic properties and in the development of new inhibitor molecules.
On the Flame Resistance Behavior of PP/PET Blends in the Presence of Nanoclay and a Halogen-Free Flame Retardant

The flame retardancy behavior of PP/PET blends containing organoclay and a halogen-free flame retardant is explored. The morphological analysis reveals that the clays are mainly localized in PET bulk phase. The rheological analysis shows that the clay network structure is maintained in both PP-rich and PET-rich blends. The localization of clays in PET matrix exhibits a stronger impact on the rheological properties. Based on TGA it is found that the clays of network-like structure in the blends are only capable of improving the thermal stability of the PET-rich blend. In the same way, a higher efficiency of flame retardancy of the clays is observed for the PET-rich blend using the cone-calorimetry test, as compared to the PP-rich blend.
Polyferrocenylsilanes: Metal-Containing Polymers for Materials Science, Self-Assembly and Nanostructure Applications

Polyferrocenylsilanes represent a recently established, readily accessible class of transition metal-containing macromolecules consisting of alternating ferrocene and organosilane units. High molecular weight, soluble samples of these materials were first prepared in the early 1990's by thermal ring-opening polymerization (ROP) of silicon-bridged [1]ferrocenophanes ([1]silaferrocenophanes). More recently living anionic and transition metal-catalyzed ROP methodologies have been developed, which permit unprecedented access to controlled polymer architectures (e.g. block copolymers) with transition metals in the main chain. Polyferrocenylsilane homopolymers and block copolymers offer exciting opportunities in materials and supramolecular science and for nanostructure applications. In this article some recent research areas are discussed which illustrate the broad scope of these interesting new materials.
Study of Glass Transition and Reinforcement Mechanism in Polymer/Layered Silicate Nanocomposites

The structure−property relationship of polymer/layered silicate nanocomposites was investigated in this study. Polymer nanocomposites based on completely amorphous poly(hexamethylene isophthalamide) with exfoliated, intercalated, or agglomerated nanoclay morphology were produced and analyzed by X-ray diffraction and transmission electron microscopy. Differential scanning calorimetry measurements were used to characterize the glass-transition behavior. Dynamic mechanical analysis was performed to investigate the nature of the constrained region as the reinforcement mechanism. The modulus enhancement of the organoclay nanocomposites was found to have good linear correlation with the volume of the constrained region. The type of polymer−nanofiller interaction strongly influences the amount and modulus of the constrained region, and both of the latter contribute to the enhancement in the storage modulus of the polymer nanocomposite. The mechanical properties of the constrained region are temperature-dependent.
Photocatalytic Behaviour of Nanocomposites of Sputtered Titanium Oxide Film on Graphene Oxide Nanosheets

In this investigation, fabrication, characterization and photocatalytic properties of graphene oxide nanosheets (GONs) and titanium oxide (TiO2) thin film composites, has been reported. Graphene oxide nanosheets were prepared by using a bottom-up approach, namely, hydrothermal route. Sucrose and de-ionized water were the constituents and synthesis was carried out by using an autoclave. GONs were scooped on a glass substrate. GON-glass substrate combination was annealed in argon to restore the conductivities. Deposited GONs were coated with TiO2 using reactive magnetron sputtering. The as-deposited TiO2 was amorphous and another annealing treatment was given to convert it into crystalline phase. The composites were characterized using X-ray diffractometry (XRD), Fourier transform infrared spectrometry (FTIR), Scanning electron microscopy (SEM), Atomic force microscopy (AFM), Raman spectroscopy and Transmission electron microscopy (TEM). Their photocatalytic properties were investigated by using UV-Visible spectroscopy. Photocatalytic behaviour was compared with bare TiO2. Methyl orange solution was used as a model solution. It was observed that GONs provided a good support for TiO2. The graphene oxide layer enhances the photocatalytic activity of TiO2 by at-least three times compared to bare TiO2.
Fabrication of SPES/Nano-TiO2 Composite Ultrafiltration Membrane and Its Anti-fouling Mechanism

膜犯规是为在 ultrafiltration (UF ) 的一个延长时期上到达高流动的障碍处理的专业之一。 在这研究， sulfonated-polyethersulfone (SPES )/nano-TiO2 有好犯规反的性能的合成 UF 膜被阶段倒置制作并且自己组装方法。 在 SPES 膜表面上自己组装的 TiO2 nanoparticle 被 X 光检查光电子光谱学(XPS ) 和英尺红外分光计证实。 形态学和 hydrophilicity 被扫描电子显微镜学(SEM ) 描绘，原子力量显微镜学(AFM ) 和接触角度角度计分别地。 合成 UF 膜的犯规反的机制通过 UF 膜表面的微观结构和部件的分析被讨论。 结果证明 TiO2 内容和合成 UF 膜表面的微观结构在分离和犯规反的性能上有大影响。
Robust Model Predictive Control Design for Fault-Tolerant Control of Process Systems

This work considers the problem of stabilization of nonlinear systems subject to constraints, uncertainty and faults in the control actuator. We first design a robust model predictive controller that allows for an explicit characterization of the set of initial conditions starting from where feasibility of the optimization problem and closed-loop stability is guaranteed. The main idea in designing the robust model predictive controller is to employ Lyapunov-based techniques to formulate constraints that (a) explicitly account for uncertainty in the predictive control law, without making the optimization problem computationally intractable, and (b) allow for explicitly characterizing the set of initial conditions starting from where the constraints are guaranteed to be initially and successively feasible. The explicit characterization of the stability region, together with the constraint handling capabilities and optimality properties of the predictive controller, is utilized to achieve fault-tolerant cont.
Surface phenomena and mass transfer interactions in liquid‐liquid systems

The surface dynamics of pendant aqueous droplets forming at a submerged nozzle in an immiscible organic solvent have been studied using a novel laser-activated photochromic tracer technique. This enabled a small element of surface to be labeled so that its subsequent history could be recorded photographically. Results for aqueous droplets forming in toluene in the absence of any mass transfer indicated only a slow interfacial circulation from the front to the rear, and there was no indication of any surface renewal as a result of hydrodynamic flow even at nozzle Reynolds numbers as high as 300. By contrast, the introduction of any one of a number of organic solutes into the toluene phase led to sporadic Marangoni-type interfacial disturbances, which in turn resulted in rapid replacement of elements of the droplet surface. It is proposed that renewal of the droplet surface is dependent on solute diffusion in the present instance and that the processes of surface renewal and mass transfer are likely to be interactive.
MICROENCAPSULATION OF TURMERIC OLEORESIN BY SPRAY DRYING AND IN VITRO RELEASE STUDIES OF MICROCAPSULES

The present work reports on the microencapsulation of turmeric oleoresin by spray drying using different ratios of maltodextrin and gum arabic (100:0–0:100) as wall material. Solvent-extracted and commercial oleoresin microcapsules prepared using gum arabic alone as wall material and spray dried at the inlet air temperature of 175C showed higher encapsulation efficiency of 71.74 and 73.67%, maximum curcumin of 3.41 and 3.39 g/100 g and oleoresin content of 7.16 and 7.29 g/100 g, respectively. Stability of microcapsules against light, oxygen and heat was higher than the nonencapsulated oleoresin. In vitro release study showed initial burst release followed by a controlled release of curcumin from microcapsules over a period of 1 week. Practical Applications Turmeric oleoresin is an approved natural colorant that is prepared by solvent extraction of turmeric powder. It is a mixture of curcumin, volatile oil, nonvolatile fatty and resinous material, and other active ingredients. Curcumin has a number of potentially beneficial biological activities such as antitumor, antioxidant, antimicrobial and anti-inflammatory properties. But it is readily decomposed when exposed to bright light, high temperature or oxidative conditions. Microencapsulation of turmeric oleoresin protects it against destructive changes, converts it into a free-flowing powder and controls the release of curcumin. Because the prepared turmeric oleoresin microcapsules are in the powder form, it can be used easily as a natural colorant in foods. Also oleoresin microcapsule provides longtime retention of curcumin in the stomach, thus helping in better and complete absorption of curcumin. Hence, these microcapsules can be used as a therapeutic agent.