Stability of steady hand force production explored across spaces and methods of analysis.

PubMed

de Freitas, Paulo B; Freitas, Sandra M S F; Lewis, Mechelle M; Huang, Xuemei; Latash, Mark L

2018-06-01

We used the framework of the uncontrolled manifold (UCM) hypothesis and explored the reliability of several outcome variables across different spaces of analysis during a very simple four-finger accurate force production task. Fourteen healthy, young adults performed the accurate force production task with each hand on 3 days. Small spatial finger perturbations were generated by the "inverse piano" device three times per trial (lifting the fingers 1 cm/0.5 s and lowering them). The data were analyzed using the following main methods: (1) computation of indices of the structure of inter-trial variance and motor equivalence in the space of finger forces and finger modes, and (2) analysis of referent coordinates and apparent stiffness values for the hand. Maximal voluntary force and the index of enslaving (unintentional finger force production) showed good to excellent reliability. Strong synergies stabilizing total force were reflected in both structure of variance and motor equivalence indices. Variance within the UCM and the index of motor equivalent motion dropped over the trial duration and showed good to excellent reliability. Variance orthogonal to the UCM and the index of non-motor equivalent motion dropped over the 3 days and showed poor to moderate reliability. Referent coordinate and apparent stiffness indices co-varied strongly and both showed good reliability. In contrast, the computed index of force stabilization showed poor reliability. The findings are interpreted within the scheme of neural control with referent coordinates involving the hierarchy of two basic commands, the r-command and c-command. The data suggest natural drifts in the finger force space, particularly within the UCM. We interpret these drifts as reflections of a trade-off between stability and optimization of action. The implications of these findings for the UCM framework and future clinical applications are explored in the discussion. Indices of the structure of variance and motor equivalence show good reliability and can be recommended for applied studies.

On Becoming a Good English Language Learner: An Exploratory Case Study

ERIC Educational Resources Information Center

Panzachi Heredia, Damaris Ana Ruth; Luchini, Pedro Luis

2015-01-01

This paper reports a case study that explores the cognitive process and the language learning strategies and styles that one Spanish trainee used to become a good English language learner. The participant held an in-depth, semi-structured interview and completed a learning style survey. Results show that the conscious use of multiple…

Functionalized coronenes: synthesis, solid structure, and properties.

PubMed

Wu, Di; Zhang, Hua; Liang, Jinhua; Ge, Haojie; Chi, Chunyan; Wu, Jishan; Liu, Sheng Hua; Yin, Jun

2012-12-21

The construction of coronenes using simple building blocks is a challenging task. In this work, triphenylene was used as a building block to construct functionalized coronenes, and their solid structures and optoelectronic properties were investigated. The single crystal structures showed that coronenes have different packing motifs. Their good solubility and photostability make them potential solution-processable candidates for organic devices.

Evolutionary dynamics of general group interactions in structured populations

NASA Astrophysics Data System (ADS)

Li, Aming; Broom, Mark; Du, Jinming; Wang, Long

2016-02-01

The evolution of populations is influenced by many factors, and the simple classical models have been developed in a number of important ways. Both population structure and multiplayer interactions have been shown to significantly affect the evolution of important properties, such as the level of cooperation or of aggressive behavior. Here we combine these two key factors and develop the evolutionary dynamics of general group interactions in structured populations represented by regular graphs. The traditional linear and threshold public goods games are adopted as models to address the dynamics. We show that for linear group interactions, population structure can favor the evolution of cooperation compared to the well-mixed case, and we see that the more neighbors there are, the harder it is for cooperators to persist in structured populations. We further show that threshold group interactions could lead to the emergence of cooperation even in well-mixed populations. Here population structure sometimes inhibits cooperation for the threshold public goods game, where depending on the benefit to cost ratio, the outcomes are bistability or a monomorphic population of defectors or cooperators. Our results suggest, counterintuitively, that structured populations are not always beneficial for the evolution of cooperation for nonlinear group interactions.

The Impact of Services on Economic Complexity: Service Sophistication as Route for Economic Growth.

PubMed

Stojkoski, Viktor; Utkovski, Zoran; Kocarev, Ljupco

2016-01-01

Economic complexity reflects the amount of knowledge that is embedded in the productive structure of an economy. By combining tools from network science and econometrics, a robust and stable relationship between a country's productive structure and its economic growth has been established. Here we report that not only goods but also services are important for predicting the rate at which countries will grow. By adopting a terminology which classifies manufactured goods and delivered services as products, we investigate the influence of services on the country's productive structure. In particular, we provide evidence that complexity indices for services are in general higher than those for goods, which is reflected in a general tendency to rank countries with developed service sector higher than countries with economy centred on manufacturing of goods. By focusing on country dynamics based on experimental data, we investigate the impact of services on the economic complexity of countries measured in the product space (consisting of both goods and services). Importantly, we show that diversification of service exports and its sophistication can provide an additional route for economic growth in both developing and developed countries.

The Impact of Services on Economic Complexity: Service Sophistication as Route for Economic Growth

PubMed Central

Utkovski, Zoran; Kocarev, Ljupco

2016-01-01

Economic complexity reflects the amount of knowledge that is embedded in the productive structure of an economy. By combining tools from network science and econometrics, a robust and stable relationship between a country’s productive structure and its economic growth has been established. Here we report that not only goods but also services are important for predicting the rate at which countries will grow. By adopting a terminology which classifies manufactured goods and delivered services as products, we investigate the influence of services on the country’s productive structure. In particular, we provide evidence that complexity indices for services are in general higher than those for goods, which is reflected in a general tendency to rank countries with developed service sector higher than countries with economy centred on manufacturing of goods. By focusing on country dynamics based on experimental data, we investigate the impact of services on the economic complexity of countries measured in the product space (consisting of both goods and services). Importantly, we show that diversification of service exports and its sophistication can provide an additional route for economic growth in both developing and developed countries. PMID:27560133

Ti–Ag–Pd alloy with good mechanical properties and high potential for biological applications

PubMed Central

Zadorozhnyy, V. Yu.; Shi, X.; Gorshenkov, M. V.; Kozak, D. S.; Wada, T.; Louzguine-Luzgin, D. V.; Inoue, A.; Kato, H.

2016-01-01

Ti-based alloys containing Ag were produced by tilt-casting method and their properties were studied. Even in its as-cast state, Ti94Ag3Pd3 showed relatively high tensile properties, good electrochemical behavior, and good biocompatibility. The relatively good mechanical properties of the as-cast α-Ti-type Ti94Ag3Pd3 alloy (tensile strength up to 850 MPa and elongation of ~10%) can be explained by its severely deformed, fine crystalline structure. The high biocompatibility of Ti94Ag3Pd3 can be explained by the Ag–Pd interaction, which inhibits the release of Ag ions from the surface. Ag, in combination with Pd has no toxic effects and demonstrates useful antimicrobial properties. The Ti94Ag3Pd3 alloy shows a good potential to be applied as a biomedical implant alloy. PMID:27122177

Reason for high strength and good ductility in dual phase steels composed of soft ferrite and hard martensite

NASA Astrophysics Data System (ADS)

Terada, Daisuke; Ikeda, Gosuke; Park, Myeong-heom; Shibata, Akinobu; Tsuji, Nobuhiro

2017-07-01

Dual phase (DP) steels in which the microstructures are composed of a soft ferrite phase and a hard martensite phase are known to show good strain-hardening, high strength and large elongation, but reasons for their superior mechanical properties are still unclear. In the present study, two types of DP structures, having either networked martensite or isolated martensite were fabricated in a low-carbon steel by different heat treatment routes, and their tensile deformation behavior was analyzed using the digital image correlation (DIC) technique. It was revealed that the DP specimens having networked martensite microstructures showed a better strength-ductility balance than the DP specimens with isolated martensite structures. The microscopic DIC analysis of identical areas showed that the strain distribution within the DP microstructures was not uniform and the plastic strain was localized in soft ferrite grains. The strain localized regions tended to detour around hard martensite but eventually propagated across the martensite. It was found also from the DIC analysis that the degree of strain partitioning between ferrite and martensite in the networked DP structure was lower than that in the isolated DP structure. The deformation became more homogeneous when the hard phase (martensite) was connected to form a network structure, which could be one of the reasons for the better strength-ductility balance in the networked DP structure compared to that in the isolated DP structure.

Ab initio study of the structure and dynamics of bulk liquid Fe

NASA Astrophysics Data System (ADS)

Marqués, M.; González, L. E.; González, D. J.

2015-10-01

Several static and dynamic properties of bulk liquid Fe at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the structure factor which underlines a substantial local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, with an associated dispersion relation which closely follows the experimental data. The dynamic structure factors S (q ,ω ) show a good agreement with their experimental counterparts which have been recently measured by an inelastic x-ray scattering experiment. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. The recent finding of transverselike excitation modes in the IXS data is analyzed by using the present ab initio simulation results. Several transport coefficients have been evaluated and the results are compared with the available experimental data.

Exploring Partonic Structure of Hadrons Using ab initio Lattice QCD Calculations

DOE PAGES

Ma, Yan-Qing; Qiu, Jian-Wei

2018-01-10

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. In conclusion, we also show that the proposed functions for lattice QCDmore » calculation of PDFs in the literature are special cases of these good LCSs.« less

Efficient Cache use for Stencil Operations on Structured Discretization Grids

NASA Technical Reports Server (NTRS)

Frumkin, Michael; VanderWijngaart, Rob F.

2001-01-01

We derive tight bounds on the cache misses for evaluation of explicit stencil operators on structured grids. Our lower bound is based on the isoperimetrical property of the discrete octahedron. Our upper bound is based on a good surface to volume ratio of a parallelepiped spanned by a reduced basis of the interference lattice of a grid. Measurements show that our algorithm typically reduces the number of cache misses by a factor of three, relative to a compiler optimized code. We show that stencil calculations on grids whose interference lattice have a short vector feature abnormally high numbers of cache misses. We call such grids unfavorable and suggest to avoid these in computations by appropriate padding. By direct measurements on a MIPS R10000 processor we show a good correlation between abnormally high numbers of cache misses and unfavorable three-dimensional grids.

The Measurement Structure, Stability and Mediating Effects of Achievement Goals in Math with Middle-School Student Data

ERIC Educational Resources Information Center

Chiang, Yu-Tzu; Lin, Sunny S. J.

2014-01-01

This study examined the measurement structure, cross-year stability of achievement goals, and mediating effects of achievement goals between self-efficacy and math grades in a national sample of Taiwan middle school students. The measurement model with factorial structure showed good fit to the data. In the panel data (N?=?343), four achievement…

Investigation of structural and mechanical properties of rare-earth bismuthide (RBi, R=Ce & Pr) with the NaCl structure at high pressure

NASA Astrophysics Data System (ADS)

Yaduvanshi, Namrata; Kapoor, Shilpa; Singh, Sadhna

2018-05-01

We have investigated the structural and mechanical properties of Cerium and Praseodymium Bismuthides under pressure by means of a three body interaction potential model which includes long range columbic interaction, three body interactions and short range overlap repulsive interaction operative up to second nearest neighbor. These compounds shows transition from NaCl structure to body-centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm). The elastic constants and their properties are also reported. Our calculated results of phase transitions and volume collapses of these compounds show a good agreement with available theoretical and experimental results.

Effect of reflective p-type ohmic contact on thermal reliability of vertical InGaN/GaN LEDs

NASA Astrophysics Data System (ADS)

Son, Jun Ho; Song, Yang Hee; Kim, Buem Joon; Lee, Jong-Lam

2014-11-01

We report on the enhanced thermal reliability of vertical-LEDs (VLEDs) using novel reflective p-type ohmic contacts with good thermal stability. The reflective p-type ohmic contacts with Ni/Ag-Cu alloy multi-layer structure shows low contact resistivity, as low as 9.3 × 10-6 Ωcm2, and high reflectance of 86% after annealing at 450°C. The V-LEDs with Ni/Ag-Cu alloy multi-layer structure show good thermal reliability with stress time at 300°C in air ambient. The improved thermal stability of the reflective ohmic contacts to p-type GaN is believed to play a critical role in the thermal reliability of V-LEDs. [Figure not available: see fulltext.

Tapered slot antenna design for vehicular GPR applications

NASA Astrophysics Data System (ADS)

Bıçak, Emrullah; Yeǧin, Korkut; Nazlı, Hakki; Daǧ, Mahmut

2014-05-01

Vehicular applications of UWB GPR demand multiple GPR sensors operating in a harsh environment. One of the key elements of in the sensor is its UWB antenna which has minimal inter-element coupling, low group delay, high directivity and less prone to environmental conditions. Tapered slot antennas (TSA's) provide good impedance match, but they need to be modified for above specifications. Parasitic slot loaded TSA with balanced feed is proposed and a multi-channel antenna array structure is formed. Structural parameters are numerically analyzed and a prototype is built. Measurements show good performance for UWB GPR applications.

Ultra-Lightweight Nanocomposite Foams and Sandwich Structures for Space Structure Applications

NASA Technical Reports Server (NTRS)

Tan, Seng

2012-01-01

Microcellular nanocomposite foams and sandwich structures have been created to have excellent electrical conductivity and radiation-resistant properties using a new method that does not involve or release any toxicity. The nanocomposite structures have been scaled up in size to 12 X 12 in. (30 X 30 cm) for components fabrication. These sandwich materials were fabricated mainly from PE, CNF, and carbon fibers. Test results indicate that they have very good compression and compression-after-impact properties, excellent electrical conductivity, and superior space environment durability. Compression tests show that 1000 ESH (equivalent Sun hours) of UV exposure has no effect on the structural properties of the sandwich structures. The structures are considerably lighter than aluminum alloy (= 36 percent lighter), which translates to 36 percent weight savings of the electronic enclosure and its housing. The good mechanical properties of the materials may enable the electronic housing to be fabricated with a thinner structure that further reduces the weight. There was no difficulty in machining the sandwich specimens into electronic enclosure housing.

[Validity and factorial invariance of the social ecological model in explaining fruit intake in Mexican schoolchildren].

PubMed

Ochoa-Meza, Gerardo; Sierra, Juan Carlos; Pérez-Rodrigo, Carmen; Aranceta Bartrina, Javier; Esparza-Del Villar, Óscar A

2014-11-24

To test the goodness of fit of a Motivation-Ability-Opportunity model (MAO-model) to evaluate the observed variance in Mexican schoolchildren's preferences to eat fruit and daily fruit intake; also to evaluate the factorial invariance across the gender and type of population (urban and semi-urban) in which children reside. A model with seven constructs was designed from a validated questionnaire to assess preferences, cognitive abilities, attitude, modelling, perceived barriers, accessibility at school, accessibility at home, and fruit intake frequency. The instrument was administered in a representative sample of 1434 schoolchildren of 5th and 6th grade of primary school in a cross-sectional and ex post fact study conducted in 2013 in six cities of the State of Chihuahua, Mexico. The goodness of fit indexes was adequate for the MAO-model and explained 39% of the variance in preference to eat fruit. The structure of the model showed very good factor structure stability and the dimensions of the scale were equivalent in the different samples analyzed. The model analyzed with structural equation modeling showed a parsimonious model that can be used to explain the variation in fruit intake of 10 to 12 year old Mexican schoolchildren. The structure of the model was strictly invariant in the different samples analyzed and showed evidence of cross validation. Finally, implications about the modification model to fit data from scholar settings and guidelines for future research are discussed. Copyright AULA MEDICA EDICIONES 2014. Published by AULA MEDICA. All rights reserved.

Highly porous 3D nanofiber scaffold using an electrospinning technique.

PubMed

Kim, Geunhyung; Kim, WanDoo

2007-04-01

A successful 3D tissue-engineering scaffold must have a highly porous structure and good mechanical stability. High porosity and optimally designed pore size provide structural space for cell accommodation and migration and enable the exchange of nutrients between the scaffold and environment. Poly(epsilon-carprolactone) fibers were electrospun using an auxiliary electrode and chemical blowing agent (BA), and characterized according to porosity, pore size, and their mechanical properties. We also investigated the effect of the BA on the electrospinning processability. The growth characteristic of human dermal fibroblasts cells cultured in the webs showed the good adhesion with the blown web relative to a normal electrospun mat. The blown nanofiber web had good tensile properties and high porosity compared to a typical electrospun nanofiber scaffold. (c) 2006 Wiley Periodicals, Inc.

Activation of structural carbon fibres for potential applications in multifunctional structural supercapacitors.

PubMed

Qian, Hui; Diao, Hele; Shirshova, Natasha; Greenhalgh, Emile S; Steinke, Joachim G H; Shaffer, Milo S P; Bismarck, Alexander

2013-04-01

The feasibility of modifying conventional structural carbon fibres via activation has been studied to create fibres, which can be used simultaneously as electrode and reinforcement in structural composite supercapacitors. Both physical and chemical activation, including using steam, carbon dioxide, acid and potassium hydroxide, were conducted and the resulting fibre properties compared. It was proven that the chemical activation using potassium hydroxide is an effective method to prepare activated structural carbon fibres that possess both good electrochemical and mechanical properties. The optimal activation conditions, such as the loading of activating agent and the burn-off of carbon fibres, was identified and delivered a 100-fold increase in specific surface area and 50-fold improvement in specific electrochemical capacitance without any degradation of the fibre mechanical properties. The activation process was successfully scaled-up, showing good uniformity and reproducibility. These activated structural carbon fibres are promising candidates as reinforcement/electrodes for multifunctional structural energy storage devices. Copyright © 2012 Elsevier Inc. All rights reserved.

A novel kind of concrete superplasticizer based on aryl isocyanate polycondensates

NASA Astrophysics Data System (ADS)

Ding, Bei; Qian, Shanshan; Qiu, Ying; Wang, Yi; Zheng, Chunyang; Wang, Gaoming

2017-03-01

A novel superplasticizer was synthesized by polycondensation of Alkyl phenol phosphate and toluene diisocyanate grafting with methoxy polyoxyethylene ether (MPEG). The chemical structure and molecular weight of polycondensates molecules were determined by 1H nuclear magnetic resonance (NMR) and gel permeation chromatography respectively. The experimental results indicated that the polycondensates of Alkyl phenol phosphate and toluene diisocyanate grafting with MPEG not only exhibited good water-reducing properties but also demonstrated effective anti-clay abilities alone. Furthermore, the polycondensates showed good fluidity maintaining abilities within 1-3 h and good workability of concrete. The results of T500 Time experiments show that lower plastic viscosity of the polycondensates leads to fresh concrete much “looser” than conventional PCEs in self-compacting concrete.

Highly textured and transparent RF sputtered Eu2O3 doped ZnO films

PubMed Central

Sreedharan, Remadevi Sreeja; Ganesan, Vedachalaiyer; Sudarsanakumar, Chellappan Pillai; Bhavsar, Kaushalkumar; Prabhu, Radhakrishna; Mahadevan Pillai, Vellara Pappukutty Pillai

2015-01-01

Background Zinc oxide (ZnO) is a wide, direct band gap II-VI oxide semiconductor. ZnO has large exciton binding energy at room temperature, and it is a good host material for obtaining visible and infrared emission of various rare-earth ions. Methods Europium oxide (Eu2O3) doped ZnO films are prepared on quartz substrate using radio frequency (RF) magnetron sputtering with doping concentrations 0, 0.5, 1, 3 and 5 wt%. The films are annealed in air at a temperature of 773 K for 2 hours. The annealed films are characterized using X-ray diffraction (XRD), micro-Raman spectroscopy, atomic force microscopy, ultraviolet (UV)-visible spectroscopy and photoluminescence (PL) spectroscopy. Results XRD patterns show that the films are highly c-axis oriented exhibiting hexagonalwurtzite structure of ZnO. Particle size calculations using Debye-Scherrer formula show that average crystalline size is in the range 15–22 nm showing the nanostructured nature of the films. The observation of low- and high-frequency E2 modes in the Raman spectra supports the hexagonal wurtzite structure of ZnO in the films. The surface morphology of the Eu2O3 doped films presents dense distribution of grains. The films show good transparency in the visible region. The band gaps of the films are evaluated using Tauc plot model. Optical constants such as refractive index, dielectric constant, loss factor, and so on are calculated using the transmittance data. The PL spectra show both UV and visible emissions. Conclusion Highly textured, transparent, luminescent Eu2O3 doped ZnO films have been synthesized using RF magnetron sputtering. The good optical and structural properties and intense luminescence in the ultraviolet and visible regions from the films suggest their suitability for optoelectronic applications. PMID:25765728

Protein single-model quality assessment by feature-based probability density functions.

PubMed

Cao, Renzhi; Cheng, Jianlin

2016-04-04

Protein quality assessment (QA) has played an important role in protein structure prediction. We developed a novel single-model quality assessment method-Qprob. Qprob calculates the absolute error for each protein feature value against the true quality scores (i.e. GDT-TS scores) of protein structural models, and uses them to estimate its probability density distribution for quality assessment. Qprob has been blindly tested on the 11th Critical Assessment of Techniques for Protein Structure Prediction (CASP11) as MULTICOM-NOVEL server. The official CASP result shows that Qprob ranks as one of the top single-model QA methods. In addition, Qprob makes contributions to our protein tertiary structure predictor MULTICOM, which is officially ranked 3rd out of 143 predictors. The good performance shows that Qprob is good at assessing the quality of models of hard targets. These results demonstrate that this new probability density distribution based method is effective for protein single-model quality assessment and is useful for protein structure prediction. The webserver of Qprob is available at: http://calla.rnet.missouri.edu/qprob/. The software is now freely available in the web server of Qprob.

Using Minimum-Surface Bodies for Iteration Space Partitioning

NASA Technical Reports Server (NTRS)

Frumlin, Michael; VanderWijngaart, Rob F.; Biegel, Bryan (Technical Monitor)

2001-01-01

A number of known techniques for improving cache performance in scientific computations involve the reordering of the iteration space. Some of these reorderings can be considered as coverings of the iteration space with the sets having good surface-to-volume ratio. Use of such sets reduces the number of cache misses in computations of local operators having the iteration space as a domain. We study coverings of iteration spaces represented by structured and unstructured grids. For structured grids we introduce a covering based on successive minima tiles of the interference lattice of the grid. We show that the covering has good surface-to-volume ratio and present a computer experiment showing actual reduction of the cache misses achieved by using these tiles. For unstructured grids no cache efficient covering can be guaranteed. We present a triangulation of a 3-dimensional cube such that any local operator on the corresponding grid has significantly larger number of cache misses than a similar operator on a structured grid.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morris, J.R.; Lu, Z.; Ring, D.M.

We have examined a variety of structures for the {l_brace}510{r_brace} symmetric tilt boundary in Si and Ge, using tight-binding and first-principles calculations. These calculations show that the observed structure in Si is the lowest-energy structure, despite the fact that it is more complicated than what is necessary to preserve fourfold coordination. Contrary to calculations using a Tersoff potential, first-principles calculations show that the energy depends strongly upon the structure. A recently developed tight-binding model for Si produces results in very good agreement with the first-principles calculations. Electronic density of states calculations based upon this model show no evidence of midgapmore » states and little evidence of electronic states localized to the grain boundary. {copyright} {ital 1998} {ital The American Physical Society}« less

Structure of Poly(dialkylsiloxane) Melts:  Comparisons of Wide-Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

DOE PAGES

Habenschuss, Anton; Tsige, Mesfin; Curro, John G.; ...

2007-08-21

Here, wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between themore » MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Finally, experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.« less

Software Design Strategies for Multidisciplinary Computational Fluid Dynamics

DTIC Science & Technology

2012-07-01

on the left-hand-side of Figure 3. The resulting unstructured grid system does a good job of representing the flowfield locally around the solid... Laboratory [16–19]. It uses Cartesian block structured grids, which lead to a substantially more efficient computational execution compared to the...including blade sectional lift and pitching moment. These Helios-computed airloads show good agreement with the experimental data. Many of the

Structural and electronic properties of OsB2 : A hard metallic material

NASA Astrophysics Data System (ADS)

Chen, Z. Y.; Xiang, H. J.; Yang, Jinlong; Hou, J. G.; Zhu, Qingshi

2006-07-01

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account the spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interactions are 364 and 365GPa , respectively, both are in good agreement with experiment (365-395GPa) . The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.

Covariance Structure Model Fit Testing under Missing Data: An Application of the Supplemented EM Algorithm

ERIC Educational Resources Information Center

Cai, Li; Lee, Taehun

2009-01-01

We apply the Supplemented EM algorithm (Meng & Rubin, 1991) to address a chronic problem with the "two-stage" fitting of covariance structure models in the presence of ignorable missing data: the lack of an asymptotically chi-square distributed goodness-of-fit statistic. We show that the Supplemented EM algorithm provides a…

Fabrication of composite membranes using copper metal organic framework for energy application

NASA Astrophysics Data System (ADS)

Gahlot, Swati; Rajput, Abhishek; Kulshrestha, Vaibhav

2018-04-01

Present manuscript deals with the synthesis of nanocomposite polymer electrolyte membrane (PEM) based on copper based metal organic framework (Cu-MOF) and sulfonated poly ether sulfone (SPES) for fuel cell application. Prepared material and composite membrane has been analyzed through various techniques. Structural and thermal characterization of prepared material has been carried out through XRD, FTIR and TGA technique. Measurement shows the successful synthesis of MOF and also confirms the thermal stability. Prepared membranes shows good physicochemical properties and good ionic conductivity which can be utilized as PEM for fuel cell application.

2-(2-Hydroxyphenyl)imidazole-based four-coordinate organoboron compounds with efficient deep blue photoluminescence and electroluminescence.

PubMed

Zhang, Zhenyu; Zhang, Zuolun; Zhang, Hongyu; Wang, Yue

2017-12-19

Two new four-coordinate organoboron compounds with 2-(2-hydroxyphenyl)imidazole derivatives as the chelating ligands have been synthesized. They possess high thermal stability and are able to form an amorphous glass state. Crystallographic analyses indicate that the differences in ligand structure cause the change of ππ stacking character. The CH 2 Cl 2 solutions and thin films of these compounds display bright blue emission, and these compounds have appropriate HOMO and LUMO energy levels for carrier injection in OLEDs. By utilizing the good thermal and luminescent properties, as well as the proper frontier orbital energy levels, bright non-doped OLEDs with a simple structure have been realized. Notably, these simple devices show deep blue electroluminescence with the Commission Internationale de l'Éclairage (CIE) coordinate of ca. (0.16, 0.08), which is close to the CIE coordinate of (0.14, 0.08) for standard blue defined by the National Television System Committee. In addition, one of the devices exhibits good performance, showing brightness, current efficiency, power efficiency and external quantum efficiency up to 2692 cd m -2 , 2.50 cd A -1 , 1.81 lm W -1 and 3.63%, respectively. This study not only provides good deep-blue emitting OLED materials that are rarely achieved by using four-coordinate organoboron compounds, but also allows a deeper understanding of the structure-property relationship of 2-(2-hydroxyphenyl)imidazole-based boron complexes, which benefits the further structural design of this type of material.

Coupled attenuation and multiscale damage model for composite structures

NASA Astrophysics Data System (ADS)

Moncada, Albert M.; Chattopadhyay, Aditi; Bednarcyk, Brett; Arnold, Steven M.

2011-04-01

Composite materials are widely used in many applications for their high strength, low weight, and tailorability for specific applications. However, the development of robust and reliable methodologies to detect micro level damage in composite structures has been challenging. For composite materials, attenuation of ultrasonic waves propagating through the media can be used to determine damage within the material. Currently available numerical solutions for attenuation induce arbitrary damage, such as fiber-matrix debonding or inclusions, to show variations between healthy and damaged states. This paper addresses this issue by integrating a micromechanics analysis to simulate damage in the form of a fiber-matrix crack and an analytical model for calculating the attenuation of the waves when they pass through the damaged region. The hybrid analysis is validated by comparison with experimental stress-strain curves and piezoelectric sensing results for attenuation measurement. The results showed good agreement between the experimental stress-strain curves and the results from the micromechanics analysis. Wave propagation analysis also showed good correlation between simulation and experiment for the tested frequency range.

Structural and magnetic studies of nanocrystalline Y{sub 2}Ir{sub 2}O{sub 7}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dwivedi, Vinod Kumar, E-mail: vinodd@iitk.ac.in; Mukhopadhyay, Soumik

2015-06-24

In this paper, we discuss synthesis of Y{sub 2}Ir{sub 2}O{sub 7} nanoparticles via chemical solution process. Structural analysis shows single cubic phase with Fd-3m space group symmetry. The particle size and distribution were studied by Transmission Electron Microscopy experiments. The average particle size turns out to be 50nm, which is in good agreement with the XRD results. Magnetic characterization shows no evidence of long range ordering even in presence of strong correlations.

The multifunctional wound dressing with core-shell structured fibers prepared by coaxial electrospinning

NASA Astrophysics Data System (ADS)

Wei, Qilin; Xu, Feiyang; Xu, Xingjian; Geng, Xue; Ye, Lin; Zhang, Aiying; Feng, Zengguo

2016-06-01

The non-woven wound dressing with core-shell structured fibers was prepared by coaxial electrospinning. The polycaprolactone (PCL) was electrospun as the fiber's core to provide mechanical strength whereas collagen was fabricated into the shell in order to utilize its good biocompatibility. Simultaneously, the silver nanoparticles (Ag-NPs) as anti-bacterial agent were loaded in the shell whereas the vitamin A palmitate (VA) as healing-promoting drug was encapsulated in the core. Resulting from the fiber's core-shell structure, the VA released from the core and Ag-NPs present in the shell can endow the dressing both heal-promoting and anti-bacteria ability simultaneously, which can greatly enhance the dressing's clinical therapeutic effect. The dressing can maintain high swelling ratio of 190% for 3 d indicating its potential application as wet dressing. Furthermore, the dressing's anti-bacteria ability against Staphylococcus aureus was proved by in vitro anti-bacteria test. The in vitro drug release test showed the sustainable release of VA within 72 h, while the cell attachment showed L929 cells can well attach on the dressing indicating its good biocompatibility. In conclusion, the fabricated nanofibrous dressing possesses multiple functions to benefit wound healing and shows promising potential for clinical application.

Psychometric Evaluation of the Ford Insomnia Response to Stress Test (FIRST) in Early Pregnancy.

PubMed

Gelaye, Bizu; Zhong, Qiu-Yue; Barrios, Yasmin V; Redline, Susan; Drake, Christopher L; Williams, Michelle A

2016-04-15

To evaluate the construct validity and factor structure of the Spanish-language version of the Ford Insomnia Response to Stress Test questionnaire (FIRST-S) when used in early pregnancy. A cohort of 647 women were interviewed at ≤ 16 weeks of gestation to collect information regarding lifestyle, demographic, and sleep characteristics. The factorial structure of the FIRST-S was tested through exploratory and confirmatory factor analyses (EFA and CFA). Internal consistency and construct validity were also assessed by evaluating the association between the FIRST-S with symptoms of depression, anxiety, and sleep quality. Item response theory (IRT) analyses were conducted to complement classical test theory (CTT) analytic approaches. The mean score of the FIRST-S was 13.8 (range: 9-33). The results of the EFA showed that the FIRST-S contained a one-factor solution that accounted for 69.8% of the variance. The FIRST-S items showed good internal consistency (Cronbach α = 0.81). CFA results corroborated the one-factor structure finding from the EFA; and yielded measures indicating goodness of fit (comparative fit index of 0.902) and accuracy (root mean square error of approximation of 0.057). The FIRST-S had good construct validity as demonstrated by statistically significant associations of FIRST-S scores with sleep quality, antepartum depression and anxiety symptoms. Finally, results from IRT analyses suggested excellent item infit and outfit measures. The FIRST-S was found to have good construct validity and internal consistency for assessing vulnerability to insomnia during early pregnancy. © 2016 American Academy of Sleep Medicine.

A new definition and properties of the similarity value between two protein structures.

PubMed

Saberi Fathi, S M

2016-10-01

Knowledge regarding the 3D structure of a protein provides useful information about the protein's functional properties. Particularly, structural similarity between proteins can be used as a good predictor of functional similarity. One method that uses the 3D geometrical structure of proteins in order to compare them is the similarity value (SV). In this paper, we introduce a new definition of the SV measure for comparing two proteins. To this end, we consider the mass of the protein's atoms and concentrate on the number of protein's atoms to be compared. This defines a new measure, called the weighted similarity value (WSV), adding physical properties to geometrical properties. We also show that our results are in good agreement with the results obtained by TM-SCORE and DALILITE. WSV can be of use in protein classification and in drug discovery.

Modelling of double air-bridged structured inductor implemented by a GaAs integrated passive device manufacturing process

NASA Astrophysics Data System (ADS)

Li, Yang; Yao, Zhao; Zhang, Chun-Wei; Fu, Xiao-Qian; Li, Zhi-Ming; Li, Nian-Qiang; Wang, Cong

2017-05-01

In order to provide excellent performance and show the development of a complicated structure in a module and system, this paper presents a double air-bridge-structured symmetrical differential inductor based on integrated passive device technology. Corresponding to the proposed complicated structure, a new manufacturing process fabricated on a high-resistivity GaAs substrate is described in detail. Frequency-independent physical models are presented with lump elements and the results of skin effect-based measurements. Finally, some key features of the inductor are compared; good agreement between the measurements and modeled circuit fully verifies the validity of the proposed modeling approach. Meanwhile, we also present a comparison of different coil turns for inductor performance. The proposed work can provide a good solution for the design, fabrication, modeling, and practical application of radio-frequency modules and systems.

An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface

NASA Astrophysics Data System (ADS)

del Rio, Beatriz G.; González, David J.; González, Luis E.

2016-10-01

Several static and dynamic properties of bulk liquid Ag at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals propagating excitations whose dispersion at long wavelengths is compatible with the experimental sound velocity. Results are also reported for other transport coefficients. Additional simulations have also been performed so as to study the structure of the free liquid surface. The calculated longitudinal ionic density profile shows an oscillatory behaviour, whose properties are analyzed through macroscopic and microscopic methods. The intrinsic X-ray reflectivity of the surface is predicted to show a layering peak associated to the interlayer distance.

Ab - initio study of rare earth magnesium alloy: TbMg

NASA Astrophysics Data System (ADS)

Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-05-01

The structural, electronic and magnetic properties of TbMg were analyzed by using full-potential linearized augmented plane wave method. This intermetallic is stable in structure CsCl (B2 phase) with space group Pm-3m. In electronic properties, we show the electronic band structure and density of states plots. These plots show that this alloy have metallic character because there is no band gap between the valance band and conduction band at Fermi level. The structural properties, i.e. equilibrium lattice constant, bulk modulus and its pressure derivative, energy and volume show good agreement with available data. In this paper, we also present the total magnetic moment along with the magnetic moment on the atomic and interstitial sites of TbMg intermetallic in B2 phase.

Effect of two imidazolium derivatives of ionic liquids on the structure and activity of adenosine deaminase.

PubMed

Ajloo, Davood; Sangian, Masoomeh; Ghadamgahi, Maryam; Evini, Mina; Saboury, Ali Akbar

2013-04-01

The effect of two ionic liquids, 1-allyl 3-methyl-imidazolium (IL1) and 1-octhyl 3-methyl-imidozolium chlorides (IL2), on the structure and activity of adenosine deaminase (ADA) were described by UV-vis and fluorescence spectrophotometry in phosphate buffer and results were compared with docking and molecular dynamics (MD) simulation studies. All results showed that inhibition of activity and reduction of enzyme tertiary structure are more for octhyl than allyl derivative due to the more hydrophobic property of it. Finally structure parameters obtained from MD simulation showed that ionic liquid reduces intermolecular hydrogen bond and unfold enzyme structure. Calculation results are in good agreement with spectrophotometric studies. Copyright © 2013 Elsevier B.V. All rights reserved.

Electronic structure and properties of lanthanum

NASA Astrophysics Data System (ADS)

Nixon, Lane; Papaconstantopoulos, Dimitrios

2008-03-01

The total energy and electronic structure of lanthanum have been calculated in the bcc, fcc, hcp and dhcp structures for pressures up to 50 GPa. The full potential linearized-augmented-planewave method was used with both the local-density and general-gradient approximations. The correct phase ordering has been found, with lattice parameters and bulk moduli in good agreement with experimental data. The GGA method shows excellent agreement overall while the LDA results show larger discrepancies. The calculated strain energies for the fcc and bcc structures demonstrate the respective stable and unstable configurations at ambient conditions. The calculated superconductivity properties under pressure for the fcc structure are also found to agree well with measurements. Both LDA and GGA, with minor differences, reproduce well the experimental results for Tc.

Condensed Tannins from Longan Bark as Inhibitor of Tyrosinase: Structure, Activity, and Mechanism.

PubMed

Chai, Wei-Ming; Huang, Qian; Lin, Mei-Zhen; Ou-Yang, Chong; Huang, Wen-Yang; Wang, Ying-Xia; Xu, Kai-Li; Feng, Hui-Ling

2018-01-31

In this study, the content, structure, antityrosinase activity, and mechanism of longan bark condensed tannins were evaluated. The findings obtained from mass spectrometry demonstrated that longan bark condensed tannins were mixtures of procyanidins, propelargonidins, prodelphinidins, and their acyl derivatives (galloyl and p-hydroxybenzoate). The enzyme analysis indicated that these mixtures were efficient, reversible, and mixed (competitive is dominant) inhibitor of tyrosinase. What's more, the mixtures showed good inhibitions on proliferation, intracellular enzyme activity and melanogenesis of mouse melanoma cells (B 16 ). From molecular docking, the results showed the interactions between inhibitors and tyrosinase were driven by hydrogen bond, electrostatic, and hydrophobic interactions. In addition, high levels of total phenolic and extractable condensed tannins suggested that longan bark might be a good source of tyrosinase inhibitor. This study would offer theoretical basis for the development of longan bark condensed tannins as novel food preservatives and medicines of skin diseases.

Resistive switching characteristics of polymer non-volatile memory devices in a scalable via-hole structure.

PubMed

Kim, Tae-Wook; Choi, Hyejung; Oh, Seung-Hwan; Jo, Minseok; Wang, Gunuk; Cho, Byungjin; Kim, Dong-Yu; Hwang, Hyunsang; Lee, Takhee

2009-01-14

The resistive switching characteristics of polyfluorene-derivative polymer material in a sub-micron scale via-hole device structure were investigated. The scalable via-hole sub-microstructure was fabricated using an e-beam lithographic technique. The polymer non-volatile memory devices varied in size from 40 x 40 microm(2) to 200 x 200 nm(2). From the scaling of junction size, the memory mechanism can be attributed to the space-charge-limited current with filamentary conduction. Sub-micron scale polymer memory devices showed excellent resistive switching behaviours such as a large ON/OFF ratio (I(ON)/I(OFF) approximately 10(4)), excellent device-to-device switching uniformity, good sweep endurance, and good retention times (more than 10,000 s). The successful operation of sub-micron scale memory devices of our polyfluorene-derivative polymer shows promise to fabricate high-density polymer memory devices.

A novel method to estimate the affinity of HLA-A∗0201 restricted CTL epitope

NASA Astrophysics Data System (ADS)

Xu, Yun-sheng; Lin, Yong; Zhu, Bo; Lin, Zhi-hua

2009-02-01

A set of 70 peptides with affinity for the class I MHC HLA-A∗0201 molecule was subjected to quantitative structure-affinity relationship studies based on the SCORE function with good results ( r2 = 0.6982, RMS = 0.280). Then the 'leave-one-out' cross-validation (LOO-CV) and an outer test set including 18 outer samples were used to validate the QSAR model. The results of the LOO-CV were q2 = 0.6188, RMS = 0.315, and the results of outer test set were r2 = 0.5633, RMS = 0.2292. All these show that the QSAR model has good predictability. Statistical analysis showed that the hydrophobic and hydrogen bond interaction played a significant role in peptide-MHC molecule binding. The study also provided useful information for structure modification of CTL epitope, and laid theoretical base for molecular design of therapeutic vaccine.

Segmentation of risk structures for otologic surgery using the Probabilistic Active Shape Model (PASM)

NASA Astrophysics Data System (ADS)

Becker, Meike; Kirschner, Matthias; Sakas, Georgios

2014-03-01

Our research project investigates a multi-port approach for minimally-invasive otologic surgery. For planning such a surgery, an accurate segmentation of the risk structures is crucial. However, the segmentation of these risk structures is a challenging task: The anatomical structures are very small and some have a complex shape, low contrast and vary both in shape and appearance. Therefore, prior knowledge is needed which is why we apply model-based approaches. In the present work, we use the Probabilistic Active Shape Model (PASM), which is a more flexible and specific variant of the Active Shape Model (ASM), to segment the following risk structures: cochlea, semicircular canals, facial nerve, chorda tympani, ossicles, internal auditory canal, external auditory canal and internal carotid artery. For the evaluation we trained and tested the algorithm on 42 computed tomography data sets using leave-one-out tests. Visual assessment of the results shows in general a good agreement of manual and algorithmic segmentations. Further, we achieve a good Average Symmetric Surface Distance while the maximum error is comparatively large due to low contrast at start and end points. Last, we compare the PASM to the standard ASM and show that the PASM leads to a higher accuracy.

Magnetic resonance imaging-three-dimensional printing technology fabricates customized scaffolds for brain tissue engineering

PubMed Central

Fu, Feng; Qin, Zhe; Xu, Chao; Chen, Xu-yi; Li, Rui-xin; Wang, Li-na; Peng, Ding-wei; Sun, Hong-tao; Tu, Yue; Chen, Chong; Zhang, Sai; Zhao, Ming-liang; Li, Xiao-hong

2017-01-01

Conventional fabrication methods lack the ability to control both macro- and micro-structures of generated scaffolds. Three-dimensional printing is a solid free-form fabrication method that provides novel ways to create customized scaffolds with high precision and accuracy. In this study, an electrically controlled cortical impactor was used to induce randomized brain tissue defects. The overall shape of scaffolds was designed using rat-specific anatomical data obtained from magnetic resonance imaging, and the internal structure was created by computer-aided design. As the result of limitations arising from insufficient resolution of the manufacturing process, we magnified the size of the cavity model prototype five-fold to successfully fabricate customized collagen-chitosan scaffolds using three-dimensional printing. Results demonstrated that scaffolds have three-dimensional porous structures, high porosity, highly specific surface areas, pore connectivity and good internal characteristics. Neural stem cells co-cultured with scaffolds showed good viability, indicating good biocompatibility and biodegradability. This technique may be a promising new strategy for regenerating complex damaged brain tissues, and helps pave the way toward personalized medicine. PMID:28553343

Seed-mediated growth of Au nanorings with size control on Pd ultrathin nanosheets and their tunable surface plasmonic properties

NASA Astrophysics Data System (ADS)

Wang, Wenxing; Yan, Yucong; Zhou, Ning; Zhang, Hui; Li, Dongsheng; Yang, Deren

2016-02-01

Nanorings made of noble metals such as Au and Ag have attracted particular interest in plasmonic properties since they allow remarkable tunability of plasmon resonance wavelengths associated with their unique structural features. Unfortunately, most of the syntheses for Au nanorings involve complex procedures and/or require highly specialized and expensive facilities. Here, we report a seed-mediated approach for selective deposition of Au nanorings on the periphery of Pd seeds with the structure of an ultrathin nanosheet through the island growth mode. In combination with selective etching of Pd nanosheets, Au nanorings are eventually produced. We can control the outer diameter and wall thickness of the nanorings by simply varying the size of the Pd nanosheets and reaction time. By taking the advantage of this size controllability, the nanorings show tunable surface plasmonic properties in the near infrared (NIR) region arising from both the in-plane dipole and face resonance modes. Owing to their good surface plasmonic properties, the nanorings show substantially enhanced surface-enhanced Raman spectroscopy (SERS) performance for rhodamine 6G, and are therefore confirmed as good SERS substrates to detect trace amounts of molecules.Nanorings made of noble metals such as Au and Ag have attracted particular interest in plasmonic properties since they allow remarkable tunability of plasmon resonance wavelengths associated with their unique structural features. Unfortunately, most of the syntheses for Au nanorings involve complex procedures and/or require highly specialized and expensive facilities. Here, we report a seed-mediated approach for selective deposition of Au nanorings on the periphery of Pd seeds with the structure of an ultrathin nanosheet through the island growth mode. In combination with selective etching of Pd nanosheets, Au nanorings are eventually produced. We can control the outer diameter and wall thickness of the nanorings by simply varying the size of the Pd nanosheets and reaction time. By taking the advantage of this size controllability, the nanorings show tunable surface plasmonic properties in the near infrared (NIR) region arising from both the in-plane dipole and face resonance modes. Owing to their good surface plasmonic properties, the nanorings show substantially enhanced surface-enhanced Raman spectroscopy (SERS) performance for rhodamine 6G, and are therefore confirmed as good SERS substrates to detect trace amounts of molecules. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08613b

Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

NASA Astrophysics Data System (ADS)

del Rio, B. G.; González, L. E.; González, D. J.

2017-01-01

Several static and dynamic properties of bulk liquid Ni at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the static structure factor, which underlines a marked local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, and the calculated dynamic structure factors, S (q ,ω ) , show a good agreement with the inelastic x-ray scattering measurements. The obtained dispersion relation closely follows that obtained from the inelastic x-ray scattering measurements; moreover we analyze the possible reasons behind its discrepancy with respect to the dispersion relation derived from the inelastic neutron scattering data. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. We have found that the transverse current spectral functions exhibit some features which, so far, had previously been shown by high pressure liquid metals only. Furthermore, the calculated S (q ,ω ) show, within some q-range, the appearance of transverse-like excitation modes, similar to those recently found in other liquid metals. Finally, results are also reported for several transport coefficients.

The validity of the potential model in predicting the structural, dynamical, thermodynamic properties of the unary and binary mixture of water-alcohol: Methanol-water case

NASA Astrophysics Data System (ADS)

Obeidat, Abdalla; Abu-Ghazleh, Hind

2018-06-01

Two intermolecular potential models of methanol (TraPPE-UA and OPLS-AA) have been used in order to examine their validity in reproducing the selected structural, dynamical, and thermodynamic properties in the unary and binary systems. These two models are combined with two water models (SPC/E and TIP4P). The temperature dependence of density, surface tension, diffusion and structural properties for the unary system has been computed over specific range of temperatures (200-300K). The very good performance of the TraPPE-UA potential model in predicting surface tension, diffusion, structure, and density of the unary system led us to examine its accuracy and performance in its aqueous solution. In the binary system the same properties were examined, using different mole fractions of methanol. The TraPPE-UA model combined with TIP4P-water shows a very good agreement with the experimental results for density and surface tension properties; whereas the OPLS-AA combined with SPCE-water shows a very agreement with experimental results regarding the diffusion coefficients. Two different approaches have been used in calculating the diffusion coefficient in the mixture, namely the Einstein equation (EE) and Green-Kubo (GK) method. Our results show the advantageous of applying GK over EE in reproducing the experimental results and in saving computer time.

Deformation effect simulation and optimization for double front axle steering mechanism

NASA Astrophysics Data System (ADS)

Wu, Jungang; Zhang, Siqin; Yang, Qinglong

2013-03-01

This paper research on tire wear problem of heavy vehicles with Double Front Axle Steering Mechanism from the flexible effect of Steering Mechanism, and proposes a structural optimization method which use both traditional static structural theory and dynamic structure theory - Equivalent Static Load (ESL) method to optimize key parts. The good simulated and test results show this method has high engineering practice and reference value for tire wear problem of Double Front Axle Steering Mechanism design.

Analytical monitoring of soil bioengineering structures in the Tuscan Emilian Apennines of Italy

NASA Astrophysics Data System (ADS)

Selli, Lavinia; Guastini, Enrico

2014-05-01

Soil bioengineering has been an appropriate solution to deal with erosion problems and shallow landslides in the North Apennines, Italy. The objective of our research was a check about critical aspects of soil bioengineering works. We monitored the works that have been carried out in the Tuscan Emilian Apennines by testing the suitability of different plant species and analyzed in detail timber structures of wooden crib walls. Plant species were mainly Salix alba and Salix purpurea that gave good sprouting and survival rates. However, showed some issues in growing on dry and sunny Apennine lands, where other shrubs like Spanish Broom, blackthorn, cornel-tree and Eglantine would be more indicated. The localized analysis on wooden elements has been led gathering parts from the poles and obtaining samples in order to determine their density. The hypothetical initial density of the wood used in the structure has been estimated, then calculating the residual density. This analysis allows us to determine the general condition of the wood, highlighting the structures in worst condition (the one in Pianaccio show a residual density close to 70%, instead of 90% as found on other structures) and those whose degraded wood has undergone the greatest damage (Pianaccio here too, with 50%, followed by Campoferrario - 60% - and by Pian di Favale with 85%, a rather good value for the most degraded wood in the structure).

Improving the students’ skills in developing geometry learning by building the character of academic atmosphere in Study Program of Elementary School Teacher Universitas Negeri Semarang

NASA Astrophysics Data System (ADS)

Nugraheni, N.; Wahyuningsih

2018-03-01

The purposes of this study for knowing how to improve the character of academic atmosphere to improve the ability in designing geometry learning on Study Program of Elementary School TeacherUniversitas Negeri Semarang students. This research is a classroom action research conducted in two cycles and each cycle consists of two meetings. Each cycle consists of planning, execution, observation, and evaluation. The subjects of this study are lecturers of geometry and students who take geometry course. The technique in collecting data is using test and non-test techniques. The data analysis is done in quantitative and qualitative descriptive analysis. The result of research shows that the lecturers’ activity is in good category and student activity is on very good category. While the students’ learning outcomes are in good category. From the field notes, students are able to perform independent and structured tasks with their full responsibility, hard work, and diligence. It shows that the character of academic atmosphere has increased. It is suggested that a set of task bills so that prerequisites have been owned by the students. Structured tasks should be given to see the students’ ability.

Metal-Organic-Framework-Derived Yolk-Shell-Structured Cobalt-Based Bimetallic Oxide Polyhedron with High Activity for Electrocatalytic Oxygen Evolution.

PubMed

Yu, Zhou; Bai, Yu; Liu, Yuxuan; Zhang, Shimin; Chen, Dandan; Zhang, Naiqing; Sun, Kening

2017-09-20

The development of inexpensive, efficient, and environmentally friendly catalysts for oxygen evolution reaction (OER) is of great significant for green energy utilization. Herein, binary metal oxides (M x Co 3-x O 4 , M = Zn, Ni, and Cu) with yolk-shell polyhedron (YSP) structure were fabricated by facile pyrolysis of bimetallic zeolitic imidazolate frameworks (MCo-ZIFs). Benefiting from the synergistic effects of metal ions and the unique yolk-shell structure, M x Co 3-x O 4 YSP displays good OER catalytic activity in alkaline media. Impressively, Zn x Co 3-x O 4 YSP shows a comparable overpotential of 337 mV at 10 mA cm -2 to commercial RuO 2 and exhibits superior long-term durability. The high activity and good stability reveals its promising application.

High Entrepreneurship, Leadership, and Professionalism (HELP): Toward an Integrated, Empirically Based Perspective

PubMed Central

Di Fabio, Annamaria; Bucci, Ornella; Gori, Alessio

2016-01-01

This article evaluates the psychometric properties of a new measure for assessing the constructs of entrepreneurship, leadership, and professionalism, from an integrated point of view, the High Entrepreneurship, Leadership and Professionalism Questionnaire (HELP-Q). Exploratory factor analysis indicated a factor structure with three principal dimensions, and confirmatory factor analysis and goodness of fit indices indicated a good fit of the model to the data. All the dimensions showed good values of internal consistency. The results of the study thus indicate that the HELP-Q is a short and easily administered instrument with good psychometric properties that can promote entrepreneurship, leadership, and professionalism in workers as well as in those who are preparing to enter the turbulent 21st century labor market. PMID:27933015

High Entrepreneurship, Leadership, and Professionalism (HELP): Toward an Integrated, Empirically Based Perspective.

PubMed

Di Fabio, Annamaria; Bucci, Ornella; Gori, Alessio

2016-01-01

This article evaluates the psychometric properties of a new measure for assessing the constructs of entrepreneurship, leadership, and professionalism, from an integrated point of view, the High Entrepreneurship, Leadership and Professionalism Questionnaire (HELP-Q). Exploratory factor analysis indicated a factor structure with three principal dimensions, and confirmatory factor analysis and goodness of fit indices indicated a good fit of the model to the data. All the dimensions showed good values of internal consistency. The results of the study thus indicate that the HELP-Q is a short and easily administered instrument with good psychometric properties that can promote entrepreneurship, leadership, and professionalism in workers as well as in those who are preparing to enter the turbulent 21st century labor market.

Distinct Aging Effects on Functional Networks in Good and Poor Cognitive Performers

PubMed Central

Lee, Annie; Tan, Mingzhen; Qiu, Anqi

2016-01-01

Brain network hubs are susceptible to normal aging processes and disruptions of their functional connectivity are detrimental to decline in cognitive functions in older adults. However, it remains unclear how the functional connectivity of network hubs cope with cognitive heterogeneity in an aging population. This study utilized cognitive and resting-state functional magnetic resonance imaging data, cluster analysis, and graph network analysis to examine age-related alterations in the network hubs’ functional connectivity of good and poor cognitive performers. Our results revealed that poor cognitive performers showed age-dependent disruptions in the functional connectivity of the right insula and posterior cingulate cortex (PCC), while good cognitive performers showed age-related disruptions in the functional connectivity of the left insula and PCC. Additionally, the left PCC had age-related declines in the functional connectivity with the left medial prefrontal cortex (mPFC) and anterior cingulate cortex (ACC). Most interestingly, good cognitive performers showed age-related declines in the functional connectivity of the left insula and PCC with their right homotopic structures. These results may provide insights of neuronal correlates for understanding individual differences in aging. In particular, our study suggests prominent protection roles of the left insula and PCC and bilateral ACC in good performers. PMID:27667972

On Insensitivity of the Chi-Square Model Test to Nonlinear Misspecification in Structural Equation Models

ERIC Educational Resources Information Center

Mooijaart, Ab; Satorra, Albert

2009-01-01

In this paper, we show that for some structural equation models (SEM), the classical chi-square goodness-of-fit test is unable to detect the presence of nonlinear terms in the model. As an example, we consider a regression model with latent variables and interactions terms. Not only the model test has zero power against that type of…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Yan-Qing; Qiu, Jian-Wei

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. In conclusion, we also show that the proposed functions for lattice QCDmore » calculation of PDFs in the literature are special cases of these good LCSs.« less

Sleep-readiness signals in insomniacs and good sleepers.

PubMed

Giganti, Fiorenza; Guidi, Sara; Aboudan, Samir; Baiardi, Simone; Mondini, Susanna; Cirignotta, Fabio; Salzarulo, Piero

2016-05-01

Sleep is preceded by physiological and behavioural events that inform the subject that it is time to sleep. Our hypothesis is that insomniacs do not adequately recognize such signals, thus missing the best time to go to bed. Eighty-seven chronic insomniac participants and 76 age-matched good sleeper controls were recruited. Semi-structured interviews focused on three aspects of nocturnal sleep: features, habitual activities and signals that they usually rely on in order to decide their readiness to sleep. The results showed that insomniacs relied more than good sleepers on external signals (time) than on bodily ones to decide to go to sleep. © The Author(s) 2014.

Global optimization of multimode interference structure for ratiometric wavelength measurement

NASA Astrophysics Data System (ADS)

Wang, Qian; Farrell, Gerald; Hatta, Agus Muhamad

2007-07-01

The multimode interference structure is conventionally used as a splitter/combiner. In this paper, it is optimised as an edge filter for ratiometric wavelength measurement, which can be used in demodulation of fiber Bragg grating sensing. The global optimization algorithm-adaptive simulated annealing is introduced in the design of multimode interference structure including the length and width of the multimode waveguide section, and positions of the input and output waveguides. The designed structure shows a suitable spectral response for wavelength measurement and a good fabrication tolerance.

Design synthesis and structure-activity relationship of 5-substituted (tetrahydronaphthalen-2yl)methyl with N-phenyl-N-(piperidin-2-yl)propionamide derivatives as opioid ligands.

PubMed

Deekonda, Srinivas; Rankin, David; Davis, Peg; Lai, Josephine; Vanderah, Todd W; Porecca, Frank; Hruby, Victor J

2016-01-15

Here, we report the design, synthesis and structure activity relationship of novel small molecule opioid ligands based on 5-amino substituted (tetrahydronaphthalen-2-yl)methyl moiety with N-phenyl-N-(piperidin-2-yl)propionamide derivatives. We synthesized various molecules including amino, amide and hydroxy substitution on the 5th position of the (tetrahydronaphthalen-2-yl)methyl moiety. In our further designs we replaced the (tetrahydronaphthalen-2-yl)methyl moiety with benzyl and phenethyl moiety. These N-phenyl-N-(piperidin-2-yl)propionamide analogues showed moderate to good binding affinities (850-4 nM) and were selective towards the μ opioid receptor over the δ opioid receptors. From the structure activity relationship studies, we found that a hydroxyl substitution at the 5th position of (tetrahydronapthalen-2yl)methyl group, ligands 19 and 20, showed excellent binding affinities 4 and 5 nM, respectively, and 1000 fold selectivity towards the μ opioid relative to the delta opioid receptor. The ligand 19 showed potent agonist activities 75±21 nM, and 190±42 nM in the GPI and MVD assays. Surprisingly the fluoro analogue 20 showed good agonist activities in MVD assays 170±42 nM, in contrast to its binding affinity results. Copyright © 2015 Elsevier Ltd. All rights reserved.

Nanofibrous polymeric beads from aramid fibers for efficient bilirubin removal.

PubMed

Peng, Zihang; Yang, Ye; Luo, Jiyue; Nie, Chuanxiong; Ma, Lang; Cheng, Chong; Zhao, Changsheng

2016-08-16

Polymer based hemoperfusion has been developed as an effective therapy to remove the extra bilirubin from patients. However, the currently applied materials suffer from either low removal efficiency or poor blood compatibility. In this study, we report the development of a new class of nanofibrous absorbent that exhibited high bilirubin removal efficiency and good blood compatibility. The Kevlar nanofiber was prepared by dissolving micron-sized Kevlar fiber in proper solvent, and the beads were prepared by dropping Kevlar nanofiber solutions into ethanol. Owing to the nanofiborous structure of the Kevlar nanofiber, the beads displayed porous structures and large specific areas, which would facilitate the adsorption of toxins. In the adsorption test, it was noticed that the beads possessed an adsorption capacity higher than 40 mg g(-1) towards bilirubin. In plasma mimetic solutions, the beads still showed high bilirubin removal efficiency. Furthermore, after incorporating with carbon nanotubes, the beads were found to have increased adsorption capacity for human degradation waste. Moreover, the beads showed excellent blood compatibility in terms of a low hemolysis ratio, prolonged clotting times, suppressed coagulant activation, limited platelet activation, and inhibited blood related inflammatory activation. Additionally, the beads showed good compatibility with endothelial cells. In general, the Kevlar nanofiber beads, which integrated with high adsorption capacity, good blood compatibility and low cytotoxicity, may have great potential for hemoperfusion and some other applications in biomedical fields.

Parallel kinematic mechanisms for distributed actuation of future structures

NASA Astrophysics Data System (ADS)

Lai, G.; Plummer, A. R.; Cleaver, D. J.; Zhou, H.

2016-09-01

Future machines will require distributed actuation integrated with load-bearing structures, so that they are lighter, move faster, use less energy, and are more adaptable. Good examples are shape-changing aircraft wings which can adapt precisely to the ideal aerodynamic form for current flying conditions, and light but powerful robotic manipulators which can interact safely with human co-workers. A 'tensegrity structure' is a good candidate for this application due to its potentially excellent stiffness and strength-to-weight ratio and a multi-element structure into which actuators could be embedded. This paper presents results of an analysis of an example practical actuated tensegrity structure consisting of 3 ‘unit cells’. A numerical method is used to determine the stability of the structure with varying actuator length, showing how four actuators can be used to control movement in three degrees of freedom as well as simultaneously maintaining the structural pre-load. An experimental prototype has been built, in which 4 pneumatic artificial muscles (PAMs) are embedded in one unit cell. The PAMs are controlled antagonistically, by high speed switching of on-off valves, to achieve control of position and structure pre-load. Experimental and simulation results are presented, and future prospects for the approach are discussed.

An ab initio study of the structure and dynamics of bulk liquid Ag and its liquid-vapor interface

NASA Astrophysics Data System (ADS)

Gonzalez Del Rio, Beatriz; Gonzalez Tesedo, Luis Enrique; Gonzalez Fernandez, David Jose

Several static and dynamic properties of bulk liquid Ag at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals collective density excitations with an associated dispersion relation which points to a small positive dispersion. Results are also reported at a slightly higher temperature in order to study the structure of the free liquid surface. The ionic density profile shows an oscillatory behaviour with two different wavelenghts, as the spacing between the outer and first inner layer is different from that between the other inner layers.

Preparative Production of Acetylcholinesterase and Paraoxonase in Procaryotic and Eucaryotic Expression in Systems

DTIC Science & Technology

2006-01-01

HDL, ’good cholesterol ’) and are involved in the prevention of atherosclerosis . We describe the first crystal structure of a PON family member, a... atherosclerosis and to OP poisoning3. In vitro assays show that PON1 and PON3 inhibit lipid oxidation in LDL (“bad cholesterol ”), thus reducing levels of...PON3, which share ~60% sequence identity with PON1. PON1 and PON3 reside in the cholesterol -carrying HDL (“good cholesterol ”) particles, whereas

High Electron Mobility and Disorder Induced by Silver Ion Migration Lead to Good Thermoelectric Performance in the Argyrodite Ag 8 SiSe 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heep, Barbara K.; Weldert, Kai S.; Krysiak, Yasar

Superionic chalcopyrites have recently attracted interest in their use as potential thermoelectric materials because of extraordinary low thermal conductivities. To overcome long-term stability issues in thermoelectric generators using superionic materials at evaluated temperatures, materials need to be found that show good thermoelectric performance at moderate temperatures. Here, we present the structural and thermoelectric properties of the argyrodite Ag 8SiSe 6, which exhibits promising thermoelectric performance close to room temperature.

Alcohol sensor based on single-mode-multimode-single-mode fiber structure

NASA Astrophysics Data System (ADS)

Mefina Yulias, R.; Hatta, A. M.; Sekartedjo, Sekartedjo

2016-11-01

Alcohol sensor based on Single-mode -Multimode-Single-mode (SMS) fiber structure is being proposed to sense alcohol concentration in alcohol-water mixtures. This proposed sensor uses refractive index sensing as its sensing principle. Fabricated SMS fiber structure had 40 m of multimode length. With power input -6 dBm and wavelength 1550 nm, the proposed sensor showed good response with sensitivity 1,983 dB per % v/v with measurement range 05 % v/v and measurement span 0,5% v/v.

Flexural waves induced by electro-impulse deicing forces

NASA Technical Reports Server (NTRS)

Gien, P. H.

1990-01-01

The generation, reflection and propagation of flexural waves created by electroimpulsive deicing forces are demonstrated both experimentally and analytically in a thin circular plate and a thin semicylindrical shell. Analytical prediction of these waves with finite element models shows good correlation with acceleration and displacement measurements at discrete points on the structures studied. However, sensitivity to spurious flexural waves resulting from the spatial discretization of the structures is shown to be significant. Consideration is also given to composite structures as an extension of these studies.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Yun; Zhao, Mingyang; Khalid, Syed

The high voltage cathode material, LiMn 1.6Ni 0.4O 4, was prepared by a polymer-assisted method. The novelty of this paper is the substitution of Ni with Mn, which already exists in the crystal structure instead of other isovalent metal ion dopants which would result in capacity loss. The electrochemical performance testing including stability and rate capability was evaluated. The temperature was found to impose a change on the valence and structure of the cathode materials. Specifically, manganese tends to be reduced at a high temperature of 800 °C and leads to structural changes. The manganese substituted LiMn 1.5Ni 0.5O 4more » (LMN) has proved to be a good candidate material for Li-ion battery cathodes displaying good rate capability and capacity retention. Finally, the cathode materials processed at 550 °C showed a stable performance with negligible capacity loss for 400 cycles.« less

Temperature Dependence of Density, Viscosity and Electrical Conductivity for Hg-Based II-VI Semiconductor Melts

NASA Technical Reports Server (NTRS)

Li, C.; Ban, H.; Lin, B.; Scripa, R. N.; Su, C.-H.; Lehoczky, S. L.

2004-01-01

The relaxation phenomenon of semiconductor melts, or the change of melt structure with time, impacts the crystal growth process and the eventual quality of the crystal. The thermophysical properties of the melt are good indicators of such changes in melt structure. Also, thermophysical properties are essential to the accurate predication of the crystal growth process by computational modeling. Currently, the temperature dependent thermophysical property data for the Hg-based II-VI semiconductor melts are scarce. This paper reports the results on the temperature dependence of melt density, viscosity and electrical conductivity of Hg-based II-VI compounds. The melt density was measured using a pycnometric method, and the viscosity and electrical conductivity were measured by a transient torque method. Results were compared with available published data and showed good agreement. The implication of the structural changes at different temperature ranges was also studied and discussed.

Fabrication, characterization and cell cultures on a novel composite chitosan-nano-hydroxyapatite scaffold.

PubMed

Palazzo, B; Gallo, A; Casillo, A; Nitti, P; Ambrosio, L; Piconi, C

2011-01-01

This paper deals with the characterizations made during the development of a nano-HAp loaded chitosan scaffold, obtained by the freeze-drying technique combined with a novel in situ crystal growth method. The nano-composites were characterized by a highly porous and interconnected structure. The XRD patterns and calculated domain sizes of the HAp nano-crystals nucleated on the chitosan scaffolds are very similar to the ones recorded for deproteinated bone apatite. Both osteoblasts (MG63) and mesenchimal cells (hMSC) were showing good proliferation and adhesion onto the scaffolds. The presence of extensive filopodia and excellent spreading in and around the interconnected porous structure, indicated a strong cellular adhesion and growth. Moreover a good hMSC osteogenic differentiation has been verified. The observations related to well-developed structure morphology, physicochemical properties and high cytocompatibility suggest that the obtained chitosan-nHA porous scaffolds are potential candidate materials for bone regeneration.

Anatase TiO2 as a Cheap and Sustainable Buffering Filler for Silicon Nanoparticles in Lithium-Ion Battery Anodes.

PubMed

Maroni, Fabio; Carbonari, Gilberto; Croce, Fausto; Tossici, Roberto; Nobili, Francesco

2017-12-08

The design of effective supporting matrices to efficiently cycle Si nanoparticles is often difficult to achieve and requires complex preparation strategies. In this work, we present a simple synthesis of low-cost and environmentally benign aAnatase TiO 2 nanoparticles as buffering filler for Si nanoparticles (Si@TiO 2 ). The average anatase TiO 2 crystallite size was approximately 5 nm. A complete structural, morphological, and electrochemical characterization was performed. Electrochemical test results show very good specific capacity values of up to 1000 mAh g -1 and cycling at several specific currents, ranging from 500 to 2000 mA g -1 , demonstrating a very good tolerance to high cycling rates. Postmortem morphological analysis shows very good electrode integrity after 100 cycles at 500 mA g -1 specific current. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cyberbullying behavior and adolescents' use of media with antisocial content: a cyclic process model.

PubMed

den Hamer, Anouk; Konijn, Elly A; Keijer, Micha G

2014-02-01

The present study examined the role of media use in adolescents' cyberbullying behavior. Following previous research, we propose a Cyclic Process Model of face-to-face victimization and cyberbullying through two mediating processes of anger/frustration and antisocial media content. This model was tested utilizing a cross-sectional design with adolescent participants (N=892). Exposure to antisocial media content was measured with a newly developed content-based scale (i.e., the C-ME), showing good psychometric qualities. Results of structural equation modeling showed that adolescents' exposure to antisocial media content was significantly associated with cyberbullying behavior, especially in adolescents who experienced anger and frustration due to face-to-face victimization. Goodness of fit indices demonstrated a good fit of the theoretical model to the data and indicated that exposure to antisocial media content acts as an amplifier in a cyclic process of victimization-related anger and cyberbullying behavior.

The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation

NASA Astrophysics Data System (ADS)

Xu, Ying; Li, Fei; Sheng, Wei; Nie, Guo-Zheng; Yuan, Ding-Wang

2014-03-01

The electronic structure and formation energies of Ni-doped CuAlO2 are calculated by first-principles calculations. Our results show that Ni is good for p-type doping in CuAlO2. When Ni is doped into CuAlO2, it prefers to substitute Al-site. NiAl is a shallow acceptor, while NiCu is a deep acceptor and its formation energy is high. Further electronic structure calculations show that strong hybridization happens between Ni-3d and O-2p states for Ni substituting Al-site, while localized Ni-3d states are found for Ni substituting Cu-site.

Discovery of Novel, Orally Bioavailable β-Amino Acid Azaindole Inhibitors of Influenza PB2

PubMed Central

2017-01-01

In our efforts to develop novel small-molecule inhibitors for the treatment of influenza, we utilized molecular modeling and the X-ray crystal structure of the PB2 subunit of the influenza polymerase to optimize a series of acyclic β-amino acid inhibitors, highlighted by compound 4. Compound 4 showed good oral exposure in both rat and mouse. More importantly, it showed strong potency versus multiple influenza-A strains, including pandemic 2009 H1N1 and avian H5N1 strains and showed a strong efficacy profile in a mouse influenza model even when treatment was initiated 48 h after infection. Compound 4 offers good oral bioavailability with great potential for the treatment of both pandemic and seasonal influenza. PMID:28197322

Global estimation of ocean tides in deep and shallow waters from TOPEX/POSEIDON and numerical models with applications to geophysics, oceanography, and precision altimetry

NASA Astrophysics Data System (ADS)

Tierney, Craig Cristy

Presented here are several investigations of ocean tides derived from TOPEX/POSEIDON (T/P) altimetry and numerical models. The purpose of these investigations is to study the short wavelength features in the T/P data and to preserve these wavelengths in global ocean tide models that are accurate in shallow and deep waters. With these new estimates, effects of the tides on loading, Earth's rotation, and tidal energetics are studied. To preserve tidal structure, tides have been estimated along the ground track of T/P by the harmonic and response methods using 4.5 years of data. Results show the two along-track (AT) estimates agree with each other and with other tide models for those components with minimal aliasing problems. Comparisons to global models show that there is tidal structure in the T/P data that is not preserved with current gridding methods. Error estimates suggest there is accurate information in the T/P data from shallow waters that can be used to improve tidal models. It has been shown by Ray and Mitchum (1996) that the first mode baroclinic tide can be separated from AT tide estimates by filtering. This method has been used to estimate the first mode semidiurnal baroclinic tides globally. Estimates for M2 show good correlation with known regions of baroclinic tide generation. Using gridded, filtered AT estimates, a lower bound on the energy contained in the M2 baroclinic tide is 50 PJ. Inspired by the structure found in the AT estimates, a gridding method is presented that preserves tidal structure in the T/P data. These estimates are assimilated into a nonlinear, finite difference, global barotropic tidal model. Results from the 8 major tidal constituents show the model performs equivalently to other models in the deep waters, and is significantly better in the shallow waters. Crossover variance is reduced from 14 cm to 10 cm in the shallow waters. Comparisons to Earth rotation show good agreement to results from VLBI data. Tidal energetics computed from the models show good agreement with previous results. PE/KE ratios and quality factors are more consistent in each frequency band than in previous results.

An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface.

PubMed

Calderín, L; González, L E; González, D J

2013-02-13

Several static and dynamic properties of bulk liquid Cd at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals collective density excitations with an associated dispersion relation which points to a small positive dispersion. Results are also reported for several transport coefficients. Additional simulations have also been performed at a slightly higher temperature in order to study the structure of the free liquid surface. The ionic density profile shows an oscillatory behavior with two different wavelengths, as the spacing between the outer and first inner layer is different from that between the other inner layers. The calculated reflectivity shows a marked maximum whose origin is related to the surface layering, along with a shoulder located at a much smaller wavevector transfer.

Imaging of Fine Shallow Structure Beneath the Longmenshan Fault Zone from Ambient Noise Tomography

NASA Astrophysics Data System (ADS)

Zhao, P.; Campillo, M.; Chen, J.; Liu, Q.

2016-12-01

Short period seismic ambient noise group velocity dispersion curve, obtained from cross correlation of vertical component of 57 stations around the Longmenshan fault zone deployed after the Wenchuan earthquake and continuously observed for 1 year, is used to inverse the S wave velocity structure of the top 25 km of the central to northern part of Longmenshan fault zone. A iterative correction method based on 3-D simulation is proposed to reduce the influence of elevation. After 7 times of correction, a fine shllow S-wave velocity structure comes out. The results show that (1) Velocity structure above 10 km keeps good consistency with the surface fault system around Longmenshan, and controls the deep extension features of most major faults. Below the depth of 15 km, the velocity structure presents cross tectonic frame work along both Longmenshan and Minshan. The complex structure may have affected the rupture process of the Wenchuan earthquake. (2) The depth velocity structure profiles give good constraint for the deep geometry of main faults. The characteristics of the high angle, listric, reverse structure of the Longmenshan faults is further confirmed by our results.(3) At southern part of the study area, low-velocity structure is found at about 20km depth beneath the Pengguan massif, which is related to the low velocity layer in the middle crust of Songpan-Ganzi block. This may be an evidence for the existence of brittle-ductile transition zone in southern part of the rupture zone of the Wenchuan earthquake at the depth around 22km. Our results show the great potential of short period ambient noise tomography with data from densepassive seismic array in the study of fine velocity structure and fault zone imaging.

Growth, morphological properties and pulsed photo response of MoTe2 single crystal synthesized by DVT technique

NASA Astrophysics Data System (ADS)

Dixit, Vijay; Vyas, Chirag; Patel, Abhishek; Pathak, V. M.; Solanki, G. K.; Patel, K. D.

2018-05-01

Molybednum Di Telluride of group VI belongs to the family of layered transition metal di-chalcogenides (TMDCs). These TMDCs show good potential for applications in the field of optoelectronic devices as they are chemically inert trilayered structure of MX2 type. In the present investigation crystals of MoTe2 are grown by direct vapor transport technique in a dual zone horizontal furnace. The grown crystals were characterized by Energy Dispersive Analysis of X-rays (EDAX) to study its elemental and stoichiometric composition, Selected Area Electron Diffraction (SAED) confirms the hexagonal structure. Spot pattern of electron diffraction shows formation of single phase. Scanning Electron Microscope (SEM) shows the layer by layer growth of the crystals, Thermo Electric Power (TEP) reflects the p-type semiconducting nature of the grown crystals. As this material is photosensitive material having band gap of approximately 1.0 eV, a transient photo response against polychromatic radiation (40 mW/cm2) of photodetector is also measured which showed slow decay in generated photocurrent due to low trapping density within the active area of the prepared device. Thus, it shows that this material can be a good photovoltaic material for constructing a solar cell also.

Interface properties of SiO2/GaN structures formed by chemical vapor deposition with remote oxygen plasma mixed with Ar or He

NASA Astrophysics Data System (ADS)

Truyen, Nguyen Xuan; Taoka, Noriyuki; Ohta, Akio; Makihara, Katsunori; Yamada, Hisashi; Takahashi, Tokio; Ikeda, Mitsuhisa; Shimizu, Mitsuaki; Miyazaki, Seiichi

2018-06-01

The impacts of noble gas species (Ar and He) on the formation of a SiO2/GaN structure formed by a remote oxygen plasma-enhanced chemical vapor deposition (ROPE-CVD) method were systematically investigated. Atomic force microscopy revealed that ROPE-CVD with He leads to a smooth SiO2 surface compared with the case of Ar. We found that no obvious oxidations of the GaN surfaces after the SiO2 depositions with the both Ar and He cases were observed. The capacitance–voltage (C–V) curves of the GaN MOS capacitors formed by ROPE-CVD with the Ar and He dilutions show good interface properties with no hysteresis and good agreement with the ideal C–V curves even after post deposition annealing at 800 °C. Besides, we found that the current density–oxide electric field characteristics shows a gate leakage current for the Ar case lower than the He case.

First-Principles Study of Electronic Structure, Mechanical, and Thermoelectric Properties of Ternary Palladates CdPd3O4 and TlPd3O4

NASA Astrophysics Data System (ADS)

Khan, Amin; Ali, Zahid; Khan, Imad; Ahmad, Iftikhar

2018-03-01

Ternary palladates CdPd3O4 and TlPd3O4 have been studied theoretically using the generalized gradient approximation (GGA), modified Becke-Johnson, and spin-orbit coupling (GGA-SOC) exchange-correlation functionals in the density functional theory (DFT) framework. From the calculated ground-state properties, it is found that SOC effects are dominant in these palladates. Mechanical properties reveal that both compounds are ductile in nature. The electronic band structures show that CdPd3O4 is metallic, whereas TlPd3O4 is an indirect-bandgap semiconductor with energy gap of 1.1 eV. The optical properties show that TlPd3O4 is a good dielectric material. The dense electronic states, narrow-gap semiconductor nature, and Seebeck coefficient of TlPd3O4 suggest that it could be used as a good thermoelectric material. The magnetic susceptibility calculated by post-DFT treatment confirmed the paramagnetic behavior of these compounds.

Lightweight Ceramics for Aeroacoustic Applications

NASA Technical Reports Server (NTRS)

Kwan, H. W.; Spamer, G. T.; Yu, J.; Yasukawa, B.

1997-01-01

The use of a HTP (High Temperature Performance) ceramic foam for aeroacoustic applications is investigated. HTP ceramic foam is a composition of silica and alumina fibers developed by LMMS. This foam is a lightweight high-temperature fibrous bulk material with small pore size, ultra high porosity, and good strength. It can be used as a broadband noise absorber at both room and high temperature (up to 1800 F). The investigation included an acoustic assessment as well as material development, and environmental and structural evaluations. The results show that the HTP ceramic foam provides good broadband noise absorbing capability and adequate strength when incorporating the HTP ceramic foam system into a honeycomb sandwich structure. On the other hand, the material is sensitive to Skydrol and requires further improvements. Good progress has been made in the impedance model development. A relationship between HTP foam density, flow resistance, and tortuosity will be established in the near future. Additional effort is needed to investigate the coupling effects between face sheet and HTP foam material.

GPAW - massively parallel electronic structure calculations with Python-based software.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Enkovaara, J.; Romero, N.; Shende, S.

2011-01-01

Electronic structure calculations are a widely used tool in materials science and large consumer of supercomputing resources. Traditionally, the software packages for these kind of simulations have been implemented in compiled languages, where Fortran in its different versions has been the most popular choice. While dynamic, interpreted languages, such as Python, can increase the effciency of programmer, they cannot compete directly with the raw performance of compiled languages. However, by using an interpreted language together with a compiled language, it is possible to have most of the productivity enhancing features together with a good numerical performance. We have used thismore » approach in implementing an electronic structure simulation software GPAW using the combination of Python and C programming languages. While the chosen approach works well in standard workstations and Unix environments, massively parallel supercomputing systems can present some challenges in porting, debugging and profiling the software. In this paper we describe some details of the implementation and discuss the advantages and challenges of the combined Python/C approach. We show that despite the challenges it is possible to obtain good numerical performance and good parallel scalability with Python based software.« less

Discovery of an Isothiazole-Based Phenylpropanoic Acid GPR120 Agonist as a Development Candidate for Type 2 Diabetes.

PubMed

Zhang, Xuqing; Cai, Chaozhong; Sui, Zhihua; Macielag, Mark; Wang, Yuanping; Yan, Wen; Suckow, Arthur; Hua, Hong; Bell, Austin; Haug, Peter; Clapper, Wilma; Jenkinson, Celia; Gunnet, Joseph; Leonard, James; Murray, William V

2017-09-14

We have discovered a novel series of isothiazole-based phenylpropanoic acids as GPR120 agonists. Extensive structure-activity relationship studies led to the discovery of a potent GPR120 agonist 4x , which displayed good EC 50 values in both calcium and β-arrestin assays. It also presented good pharmaceutical properties and a favorable PK profile. Moreover, it demonstrated in vivo antidiabetic activity in C57BL/6 DIO mice. Studies in WT and knockout DIO mice showed that it improved glucose handling during an OGTT via GPR120. Overall, 4x possessed promising antidiabetic effect and good safety profile to be a development candidate.

Long Duration Exposure Facility (LDEF) structural verification test report

NASA Technical Reports Server (NTRS)

Jones, T. C.; Lucy, M. H.; Shearer, R. L.

1983-01-01

Structural load tests on the Long Duration Exposure Facility's (LDEF) primary structure were conducted. These tests had three purposes: (1) demonstrate structural adequacy of the assembled LDEF primary structure when subjected to anticipated flight loads; (2) verify analytical models and methods used in loads and stress analysis; and (3) perform tests to comply with the Space Transportation System (STS) requirements. Test loads were based on predicted limit loads which consider all flight events. Good agreement is shown between predicted and observed load, strain, and deflection data. Test data show that the LDEF structure was subjected to 1.2 times limit load to meet the STS requirements. The structural adequacy of the LDEF is demonstrated.

An Approach to the Use of Depth Cameras for Weed Volume Estimation

PubMed Central

Andújar, Dionisio; Dorado, José; Fernández-Quintanilla, César; Ribeiro, Angela

2016-01-01

The use of depth cameras in precision agriculture is increasing day by day. This type of sensor has been used for the plant structure characterization of several crops. However, the discrimination of small plants, such as weeds, is still a challenge within agricultural fields. Improvements in the new Microsoft Kinect v2 sensor can capture the details of plants. The use of a dual methodology using height selection and RGB (Red, Green, Blue) segmentation can separate crops, weeds, and soil. This paper explores the possibilities of this sensor by using Kinect Fusion algorithms to reconstruct 3D point clouds of weed-infested maize crops under real field conditions. The processed models showed good consistency among the 3D depth images and soil measurements obtained from the actual structural parameters. Maize plants were identified in the samples by height selection of the connected faces and showed a correlation of 0.77 with maize biomass. The lower height of the weeds made RGB recognition necessary to separate them from the soil microrelief of the samples, achieving a good correlation of 0.83 with weed biomass. In addition, weed density showed good correlation with volumetric measurements. The canonical discriminant analysis showed promising results for classification into monocots and dictos. These results suggest that estimating volume using the Kinect methodology can be a highly accurate method for crop status determination and weed detection. It offers several possibilities for the automation of agricultural processes by the construction of a new system integrating these sensors and the development of algorithms to properly process the information provided by them. PMID:27347972

An Approach to the Use of Depth Cameras for Weed Volume Estimation.

PubMed

Andújar, Dionisio; Dorado, José; Fernández-Quintanilla, César; Ribeiro, Angela

2016-06-25

The use of depth cameras in precision agriculture is increasing day by day. This type of sensor has been used for the plant structure characterization of several crops. However, the discrimination of small plants, such as weeds, is still a challenge within agricultural fields. Improvements in the new Microsoft Kinect v2 sensor can capture the details of plants. The use of a dual methodology using height selection and RGB (Red, Green, Blue) segmentation can separate crops, weeds, and soil. This paper explores the possibilities of this sensor by using Kinect Fusion algorithms to reconstruct 3D point clouds of weed-infested maize crops under real field conditions. The processed models showed good consistency among the 3D depth images and soil measurements obtained from the actual structural parameters. Maize plants were identified in the samples by height selection of the connected faces and showed a correlation of 0.77 with maize biomass. The lower height of the weeds made RGB recognition necessary to separate them from the soil microrelief of the samples, achieving a good correlation of 0.83 with weed biomass. In addition, weed density showed good correlation with volumetric measurements. The canonical discriminant analysis showed promising results for classification into monocots and dictos. These results suggest that estimating volume using the Kinect methodology can be a highly accurate method for crop status determination and weed detection. It offers several possibilities for the automation of agricultural processes by the construction of a new system integrating these sensors and the development of algorithms to properly process the information provided by them.

The Students' Perceptions of School Success Promoting Strategies Inventory (SPSI): development and validity evidence based studies.

PubMed

Moreira, Paulo A S; Oliveira, João Tiago; Dias, Paulo; Vaz, Filipa Machado; Torres-Oliveira, Isabel

2014-08-04

Students' perceptions about school success promotion strategies are of great importance for schools, as they are an indicator of how students perceive the school success promotion strategies. The objective of this study was to develop and analyze the validity evidence based of The Students' Perceptions of School Success Promoting Strategies Inventory (SPSI), which assesses both individual students' perceptions of their school success promoting strategies, and dimensions of school quality. A structure of 7 related factors was found, which showed good adjustment indices in two additional different samples, suggesting that this is a well-fitting multi-group model (p < .001). All scales presented good reliability values. Schools with good academic results registered higher values in Career development, Active learning, Proximity, Educational Technologies and Extra-curricular activities (p < .05). SPSI showed to be adequate to measure within-schools (students within schools) dimensions of school success. In addition, there is preliminary evidence for its adequacy for measuring school success promotion dimensions between schools for 4 dimensions. This study supports the validity evidence based of the SPSI (validity evidence based on test content, on internal structure, on relations to other variables and on consequences of testing). Future studies should test for within- and between-level variance in a bigger sample of schools.

Synthesis and structure elucidation of fluoro substituted guanidines as potential therapeutic agents

NASA Astrophysics Data System (ADS)

Ullah, Waseem; Imtiaz-ud-Din; Raheel, Ahmad; Badshah, Amin; Tahir, Muhammad Nawaz

2017-09-01

Six new fluoro -substituted guanidines (1-6) were synthesized and characterized by 1H and 13C NMR spectroscopy to ascertain the structures in solution (DMSO) besides the solid state information collected through FT IR and single crystal X-ray spectroscopy. The XRD data for (1-3) show that molecules are stabilized by strong intramolecular hydrogen bonding. The compounds were also preliminary bio-assayed for anti-microbial studies and show good to moderate activities. The anti-oxidant data revealed that o and p-substituted fluoro-guanidines enhances their DPPH scavenging ability significantly.

Prediction models for clustered data: comparison of a random intercept and standard regression model

PubMed Central

2013-01-01

Background When study data are clustered, standard regression analysis is considered inappropriate and analytical techniques for clustered data need to be used. For prediction research in which the interest of predictor effects is on the patient level, random effect regression models are probably preferred over standard regression analysis. It is well known that the random effect parameter estimates and the standard logistic regression parameter estimates are different. Here, we compared random effect and standard logistic regression models for their ability to provide accurate predictions. Methods Using an empirical study on 1642 surgical patients at risk of postoperative nausea and vomiting, who were treated by one of 19 anesthesiologists (clusters), we developed prognostic models either with standard or random intercept logistic regression. External validity of these models was assessed in new patients from other anesthesiologists. We supported our results with simulation studies using intra-class correlation coefficients (ICC) of 5%, 15%, or 30%. Standard performance measures and measures adapted for the clustered data structure were estimated. Results The model developed with random effect analysis showed better discrimination than the standard approach, if the cluster effects were used for risk prediction (standard c-index of 0.69 versus 0.66). In the external validation set, both models showed similar discrimination (standard c-index 0.68 versus 0.67). The simulation study confirmed these results. For datasets with a high ICC (≥15%), model calibration was only adequate in external subjects, if the used performance measure assumed the same data structure as the model development method: standard calibration measures showed good calibration for the standard developed model, calibration measures adapting the clustered data structure showed good calibration for the prediction model with random intercept. Conclusion The models with random intercept discriminate better than the standard model only if the cluster effect is used for predictions. The prediction model with random intercept had good calibration within clusters. PMID:23414436

Prediction models for clustered data: comparison of a random intercept and standard regression model.

PubMed

Bouwmeester, Walter; Twisk, Jos W R; Kappen, Teus H; van Klei, Wilton A; Moons, Karel G M; Vergouwe, Yvonne

2013-02-15

When study data are clustered, standard regression analysis is considered inappropriate and analytical techniques for clustered data need to be used. For prediction research in which the interest of predictor effects is on the patient level, random effect regression models are probably preferred over standard regression analysis. It is well known that the random effect parameter estimates and the standard logistic regression parameter estimates are different. Here, we compared random effect and standard logistic regression models for their ability to provide accurate predictions. Using an empirical study on 1642 surgical patients at risk of postoperative nausea and vomiting, who were treated by one of 19 anesthesiologists (clusters), we developed prognostic models either with standard or random intercept logistic regression. External validity of these models was assessed in new patients from other anesthesiologists. We supported our results with simulation studies using intra-class correlation coefficients (ICC) of 5%, 15%, or 30%. Standard performance measures and measures adapted for the clustered data structure were estimated. The model developed with random effect analysis showed better discrimination than the standard approach, if the cluster effects were used for risk prediction (standard c-index of 0.69 versus 0.66). In the external validation set, both models showed similar discrimination (standard c-index 0.68 versus 0.67). The simulation study confirmed these results. For datasets with a high ICC (≥15%), model calibration was only adequate in external subjects, if the used performance measure assumed the same data structure as the model development method: standard calibration measures showed good calibration for the standard developed model, calibration measures adapting the clustered data structure showed good calibration for the prediction model with random intercept. The models with random intercept discriminate better than the standard model only if the cluster effect is used for predictions. The prediction model with random intercept had good calibration within clusters.

Dynamic pricing of network goods with boundedly rational consumers.

PubMed

Radner, Roy; Radunskaya, Ami; Sundararajan, Arun

2014-01-07

We present a model of dynamic monopoly pricing for a good that displays network effects. In contrast with the standard notion of a rational-expectations equilibrium, we model consumers as boundedly rational and unable either to pay immediate attention to each price change or to make accurate forecasts of the adoption of the network good. Our analysis shows that the seller's optimal price trajectory has the following structure: The price is low when the user base is below a target level, is high when the user base is above the target, and is set to keep the user base stationary once the target level has been attained. We show that this pricing policy is robust to a number of extensions, which include the product's user base evolving over time and consumers basing their choices on a mixture of a myopic and a "stubborn" expectation of adoption. Our results differ significantly from those that would be predicted by a model based on rational-expectations equilibrium and are more consistent with the pricing of network goods observed in practice.

Dynamic pricing of network goods with boundedly rational consumers

PubMed Central

Radner, Roy; Radunskaya, Ami; Sundararajan, Arun

2014-01-01

We present a model of dynamic monopoly pricing for a good that displays network effects. In contrast with the standard notion of a rational-expectations equilibrium, we model consumers as boundedly rational and unable either to pay immediate attention to each price change or to make accurate forecasts of the adoption of the network good. Our analysis shows that the seller’s optimal price trajectory has the following structure: The price is low when the user base is below a target level, is high when the user base is above the target, and is set to keep the user base stationary once the target level has been attained. We show that this pricing policy is robust to a number of extensions, which include the product’s user base evolving over time and consumers basing their choices on a mixture of a myopic and a “stubborn” expectation of adoption. Our results differ significantly from those that would be predicted by a model based on rational-expectations equilibrium and are more consistent with the pricing of network goods observed in practice. PMID:24367101

Analyses of the radiation of birnaviruses from diverse host phyla and of their evolutionary affinities with other double-stranded RNA and positive strand RNA viruses using robust structure-based multiple sequence alignments and advanced phylogenetic methods

PubMed Central

2013-01-01

Background Birnaviruses form a distinct family of double-stranded RNA viruses infecting animals as different as vertebrates, mollusks, insects and rotifers. With such a wide host range, they constitute a good model for studying the adaptation to the host. Additionally, several lines of evidence link birnaviruses to positive strand RNA viruses and suggest that phylogenetic analyses may provide clues about transition. Results We characterized the genome of a birnavirus from the rotifer Branchionus plicalitis. We used X-ray structures of RNA-dependent RNA polymerases and capsid proteins to obtain multiple structure alignments that allowed us to obtain reliable multiple sequence alignments and we employed “advanced” phylogenetic methods to study the evolutionary relationships between some positive strand and double-stranded RNA viruses. We showed that the rotifer birnavirus genome exhibited an organization remarkably similar to other birnaviruses. As this host was phylogenetically very distant from the other known species targeted by birnaviruses, we revisited the evolutionary pathways within the Birnaviridae family using phylogenetic reconstruction methods. We also applied a number of phylogenetic approaches based on structurally conserved domains/regions of the capsid and RNA-dependent RNA polymerase proteins to study the evolutionary relationships between birnaviruses, other double-stranded RNA viruses and positive strand RNA viruses. Conclusions We show that there is a good correlation between the phylogeny of the birnaviruses and that of their hosts at the phylum level using the RNA-dependent RNA polymerase (genomic segment B) on the one hand and a concatenation of the capsid protein, protease and ribonucleoprotein (genomic segment A) on the other hand. This correlation tends to vanish within phyla. The use of advanced phylogenetic methods and robust structure-based multiple sequence alignments allowed us to obtain a more accurate picture (in terms of probability of the tree topologies) of the evolutionary affinities between double-stranded RNA and positive strand RNA viruses. In particular, we were able to show that there exists a good statistical support for the claims that dsRNA viruses are not monophyletic and that viruses with permuted RdRps belong to a common evolution lineage as previously proposed by other groups. We also propose a tree topology with a good statistical support describing the evolutionary relationships between the Picornaviridae, Caliciviridae, Flaviviridae families and a group including the Alphatetraviridae, Nodaviridae, Permutotretraviridae, Birnaviridae, and Cystoviridae families. PMID:23865988

Use of alternative alkali chlorides in RT and PCR of polynucleotides containing G quadruplex structures.

PubMed

Ramos-Alemán, Fabiola; González-Jasso, Eva; Pless, Reynaldo C

2018-02-15

Several alkali chlorides were compared for their use in reverse transcription (RT) and PCR of different types of nucleic acid templates. On a test region of biological DNA incapable of forming G quadruplex (G4) structures, Taq DNA polymerase showed similar PCR performance with 50 mM KCl, CsCl, LiCl, and NaCl. In contrast, on a synthetic model polydeoxyribonucleotide prone to G4 formation, good PCR amplification was obtained with 50 mM CsCl, but little or none with LiCl or KCl. Similarly, in RT of a G4-prone model polyribonucleotide, MMLV reverse transcriptase produced a good yield with 50 mM CsCl, mediocre yields with LiCl or without added alkali chloride, and a poor yield with 50 mM KCl. The full RT-PCR assay starting from the G4-prone polyribonucleotide, showed good results with CsCl in both stages, poor results with LiCl, and no product formation with KCl. The model polynucleotides showed fast G quadruplex formation under PCR or RT conditions with 50 mM KCl, but not with CsCl or LiCl. The results argue for the use of CsCl instead of KCl for RT and PCR of G4-prone sequences. No advantage was observed when using the 7-deaza type nucleotide analog c 7 dGTP in PCR amplification of the G4-prone polydeoxyribonucleotide. Copyright © 2017 Elsevier Inc. All rights reserved.

Application of Improved APO Algorithm in Vulnerability Assessment and Reconstruction of Microgrid

NASA Astrophysics Data System (ADS)

Xie, Jili; Ma, Hailing

2018-01-01

Artificial Physics Optimization (APO) has good global search ability and can avoid the premature convergence phenomenon in PSO algorithm, which has good stability of fast convergence and robustness. On the basis of APO of the vector model, a reactive power optimization algorithm based on improved APO algorithm is proposed for the static structure and dynamic operation characteristics of microgrid. The simulation test is carried out through the IEEE 30-bus system and the result shows that the algorithm has better efficiency and accuracy compared with other optimization algorithms.

Cohesive Energy-Lattice Constant and Bulk Modulus-Lattice Constant Relationships: Alkali Halides, Ag Halides, Tl Halides

NASA Technical Reports Server (NTRS)

Schlosser, Herbert

1992-01-01

In this note we present two expressions relating the cohesive energy, E(sub coh), and the zero pressure isothermal bulk modulus, B(sub 0), of the alkali halides. Ag halides and TI halides, with the nearest neighbor distances, d(sub nn). First, we show that the product E(sub coh)d(sub 0) within families of halide crystals with common crystal structure is to a good approximation constant, with maximum rms deviation of plus or minus 2%. Secondly, we demonstrate that within families of halide crystals with a common cation and common crystal structure the product B(sub 0)d(sup 3.5)(sub nn) is a good approximation constant, with maximum rms deviation of plus or minus 1.36%.

Design of a handheld infrared imaging device based on uncooled infrared detector

NASA Astrophysics Data System (ADS)

Sun, Xianzhong; Li, Junwei; Zhang, Yazhou

2017-02-01

This paper, we introduced the system structure and operation principle of the device, and discussed our solutions for image data acquisition and storage, operating states and modes control and power management in detail. Besides, we proposed a algorithm of pseudo color for thermal image and applied it to the image processing module of the device. The thermal images can be real time displayed in a 1.8 inches TFT-LCD. The device has a compacted structure and can be held easily by one hand. It also has a good imaging performance with low power consumption, thermal sensitivity is less than 150mK. At last, we introduced one of its applications for fault diagnosis in electronic circuits, the test shows that: it's a good solution for fast fault detection.

Value rules: senior management incentives in the post-option era.

PubMed

Ericson, Richard

2004-01-01

Big changes are in the news and on boardroom agendas. This is a good time for many companies to step back and think fundamentally about how senior management incentives are structured and how these programs should be redesigned for better business results. This article describes the main problems with current incentive structures. It then shows how "value rules" can help employers make better use of incentive plans and create a real stake in business units' long-term results, so that the overall structure of executive incentives consistently encourages value creation for shareholders.

An integrated algorithm for hypersonic fluid-thermal-structural numerical simulation

NASA Astrophysics Data System (ADS)

Li, Jia-Wei; Wang, Jiang-Feng

2018-05-01

In this paper, a fluid-structural-thermal integrated method is presented based on finite volume method. A unified integral equations system is developed as the control equations for physical process of aero-heating and structural heat transfer. The whole physical field is discretized by using an up-wind finite volume method. To demonstrate its capability, the numerical simulation of Mach 6.47 flow over stainless steel cylinder shows a good agreement with measured values, and this method dynamically simulates the objective physical processes. Thus, the integrated algorithm proves to be efficient and reliable.

Design and optical characterization of high-Q guided-resonance modes in the slot-graphite photonic crystal lattice.

PubMed

Martínez, Luis Javier; Huang, Ningfeng; Ma, Jing; Lin, Chenxi; Jaquay, Eric; Povinelli, Michelle L

2013-12-16

A new photonic crystal structure is generated by using a regular graphite lattice as the base and adding a slot in the center of each unit cell to enhance field confinement. The theoretical Q factor in an ideal structure is over 4 × 10(5). The structure was fabricated on a silicon-on-insulator wafer and optically characterized by transmission spectroscopy. The resonance wavelength and quality factor were measured as a function of slot height. The measured trends show good agreement with simulation.

Good Exemplars of Natural Scene Categories Elicit Clearer Patterns than Bad Exemplars but Not Greater BOLD Activity

PubMed Central

Torralbo, Ana; Walther, Dirk B.; Chai, Barry; Caddigan, Eamon; Fei-Fei, Li; Beck, Diane M.

2013-01-01

Within the range of images that we might categorize as a “beach”, for example, some will be more representative of that category than others. Here we first confirmed that humans could categorize “good” exemplars better than “bad” exemplars of six scene categories and then explored whether brain regions previously implicated in natural scene categorization showed a similar sensitivity to how well an image exemplifies a category. In a behavioral experiment participants were more accurate and faster at categorizing good than bad exemplars of natural scenes. In an fMRI experiment participants passively viewed blocks of good or bad exemplars from the same six categories. A multi-voxel pattern classifier trained to discriminate among category blocks showed higher decoding accuracy for good than bad exemplars in the PPA, RSC and V1. This difference in decoding accuracy cannot be explained by differences in overall BOLD signal, as average BOLD activity was either equivalent or higher for bad than good scenes in these areas. These results provide further evidence that V1, RSC and the PPA not only contain information relevant for natural scene categorization, but their activity patterns mirror the fundamentally graded nature of human categories. Analysis of the image statistics of our good and bad exemplars shows that variability in low-level features and image structure is higher among bad than good exemplars. A simulation of our neuroimaging experiment suggests that such a difference in variance could account for the observed differences in decoding accuracy. These results are consistent with both low-level models of scene categorization and models that build categories around a prototype. PMID:23555588

Hierarchically assembled NiCo@SiO2@Ag magnetic core-shell microspheres as highly efficient and recyclable 3D SERS substrates.

PubMed

Zhang, Maofeng; Zhao, Aiwu; Wang, Dapeng; Sun, Henghui

2015-01-21

The hierarchically nanosheet-assembled NiCo@SiO2@Ag (NSA) core-shell microspheres have been synthesized by a layer-by-layer procedure at ambient temperature. The mean particle size of NSA microspheres is about 1.7 μm, which is made up of some nanosheets with an average thickness of ∼20 nm. The outer silver shell surface structures can be controlled well by adjusting the concentration of Ag(+) ions and the reaction times. The obtained NSA 3D micro/nanostructures show a structure enhanced SERS performance, which can be attributed to the special nanoscale configuration with wedge-shaped surface architecture. We find that NSA microspheres with nanosheet-assembled shell structure exhibit the highest enhancement efficiency and high SERS sensitivity to p-ATP and MBA molecules. We show that the detection limits for both p-ATP and MBA of the optimized NSA microsphere substrates can approach 10(-7) M. And the relative standard deviation of the Raman peak maximum is ∼13%, which indicates good uniformity of the substrate. In addition, the magnetic NSA microspheres with high saturation magnetization show a quick magnetic response, good recoverability and recyclability. Therefore, such NSA microspheres may have great practical potential applications in rapid and reproducible trace detection of chemical, biological and environment pollutants with a simple portable Raman instrument.

A Collaborative Approach for Elementary Science

ERIC Educational Resources Information Center

Nelson, George D.; Landel, Carolyn C.

2007-01-01

The authors question whether elementary students will have access to effective science and mathematics instruction within the current structure of elementary schools, in which each classroom teachers is expected to possess the expertise to teach all subjects well. They review research showing that good teachers are the key to student achievement…

Does Teachers' Pedagogical Content Knowledge Affect Their Fluency Instruction?

ERIC Educational Resources Information Center

Van den Hurk, H. T. G.; Houtveen, A. A. M.; Van de Grift, W. J. C. M.

2017-01-01

The relation is studied between teachers' pedagogical content knowledge of reading and the quality of their subsequent classroom behaviour in teaching fluent reading. A confirmatory factor analysis model with two latent variables is tested and shows adequate goodness-of-fit indices. Contrary to our expectations, the results of structural equation…

[Application research of DEI technique based on synchrotron X-ray source in imaging rabbit eyeball in vitro].

PubMed

Yin, Hong-xia; Huang, Zhi-feng; Wang, Zhen-chang; Liu, Zhao-hui; Li, Yong; Zhu, Pei-ping

2010-03-23

To study the application of DEI technique in imaging the small structures of rabbit eyeball. DEI technique was used to image the eyeball of New Zealand white rabbit in vitro. The experiments were performed using beamline 4W1A at the topography station of Beijing Synchrotron Radiation Facility (BSRF). DEI image showed clearly the fine structures of the rabbit eyeball, such as the transparent cornea, the sclera, the ciliaris, and the ciliary body. DEI is a new X-ray imaging modality which achieves high contrast and spatial resolution. It also showed obvious effect of edge enhancement. DEI has good potential in observing the micro-structures of eyeballs and other small organs.

Investigation on Quantitative Structure Activity Relationships of a Series of Inducible Nitric Oxide.

PubMed

Sharma, Mukesh C; Sharma, S

2016-12-01

A series of 2-dihydro-4-quinazolin with potent highly selective inhibitors of inducible nitric oxide synthase activities was subjected to quantitative structure activity relationships (QSAR) analysis. Statistically significant equations with high correlation coefficient (r 2  = 0.8219) were developed. The k-nearest neighbor model has showed good cross-validated correlation coefficient and external validation values of 0.7866 and 0.7133, respectively. The selected electrostatic field descriptors the presence of blue ball around R1 and R4 in the quinazolinamine moiety showed electronegative groups favorable for nitric oxide synthase activity. The QSAR models may lead to the structural requirements of inducible nitric oxide compounds and help in the design of new compounds.

Formation of highly structured cubic micellar lipid nanoparticles of soy phosphatidylcholine and glycerol dioleate and their degradation by triacylglycerol lipase.

PubMed

Wadsäter, Maria; Barauskas, Justas; Nylander, Tommy; Tiberg, Fredrik

2014-05-28

Lipid nanoparticles of reversed internal phase structures, such as cubic micellar (I2) structure show good drug loading ability of peptides and proteins as well as some small molecules. Due to their controllable small size and inner morphology, such nanoparticles are suitable for drug delivery using several different administration routes, including intravenous, intramuscular, and subcutaneous injection. A very interesting system in this regard, is the two component soy phosphatidylcholine (SPC)/glycerol dioleate (GDO) system, which depending on the ratio of the lipid components form a range of reversed liquid crystalline phases. For a 50/50 (w/w) ratio in excess water, these lipids have been shown to form a reversed cubic micellar (I2) phase of the Fd3m structure. Here, we demonstrate that this SPC/GDO phase, in the presence of small quantities (5-10 wt %) of Polysorbate 80 (P80), can be dispersed into nanoparticles, still with well-defined Fd3m structure. The resulting nanoparticle dispersion has a narrow size distribution and exhibit good long-term stability. In pharmaceutical applications, biodegradation pathways of the drug delivery vehicles and their components are important considerations. In the second part of the study we show how the structure of the particles evolves during exposure to a triacylglycerol lipase (TGL) under physiological-like temperature and pH. TGL catalyzes the lipolytic degradation of acylglycerides, such as GDO, to monoglycerides, glycerol, and free fatty acids. During the degradation, the interior phase of the particles is shown to undergo continuous phase transitions from the reversed I2 structure to structures of less negative curvature (2D hexagonal, bicontinuous cubic, and sponge), ultimately resulting in the formation of multilamellar vesicles.

Measuring the Processes of Change From the Transtheoretical Model for Physical Activity and Exercise in Overweight and Obese Adults.

PubMed

Romain, Ahmed Jerôme; Bernard, Paquito; Hokayem, Marie; Gernigon, Christophe; Avignon, Antoine

2016-03-01

This study aimed to test three factorial structures conceptualizing the processes of change (POC) from the transtheoretical model and to examine the relationships between the POC and stages of change (SOC) among overweight and obese adults. Cross-sectional study. This study was conducted at the University Hospital of Montpellier, France. A sample of 289 overweight or obese participants (199 women) was enrolled in the study. Participants completed the POC and SOC questionnaires during a 5-day hospitalization for weight management. Structural equation modeling was used to compare the different factorial structures. The unweighted least-squares method was used to identify the best-fit indices for the five fully correlated model (goodness-of-fit statistic = .96; adjusted goodness-of-fit statistic = .95; standardized root mean residual = .062; normed-fit index = .95; parsimonious normed-fit index = .83; parsimonious goodness-of-fit statistic = .78). The multivariate analysis of variance was significant (p < .001). A post hoc test showed that individuals in advanced SOC used more of both experiential and behavioral POC than those in preaction stages, with effect sizes ranging from .06 to .29. This study supports the validity of the factorial structure of POC concerning physical activity and confirms the assumption that, in this context, people with excess weight use both experiential and behavioral processes. These preliminary results should be confirmed in a longitudinal study. © The Author(s) 2016.

The establishment and application of direct coupled electrostatic-structural field model in electrostatically controlled deployable membrane antenna

NASA Astrophysics Data System (ADS)

Gu, Yongzhen; Duan, Baoyan; Du, Jingli

2018-05-01

The electrostatically controlled deployable membrane antenna (ECDMA) is a promising space structure due to its low weight, large aperture and high precision characteristics. However, it is an extreme challenge to describe the coupled field between electrostatic and membrane structure accurately. A direct coupled method is applied to solve the coupled problem in this paper. Firstly, the membrane structure and electrostatic field are uniformly described by energy, considering the coupled problem is an energy conservation phenomenon. Then the direct coupled electrostatic-structural field governing equilibrium equations are obtained by energy variation approach. Numerical results show that the direct coupled method improves the computing efficiency by 36% compared with the traditional indirect coupled method with the same level accuracy. Finally, the prototype has been manufactured and tested and the ECDMA finite element simulations show good agreement with the experiment results as the maximum surface error difference is 6%.

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

Mechanically enhanced nested-network hydrogels as a coating material for biomedical devices.

PubMed

Wang, Zhengmu; Zhang, Hongbin; Chu, Axel J; Jackson, John; Lin, Karen; Lim, Chinten James; Lange, Dirk; Chiao, Mu

2018-04-01

Well-organized composite formations such as hierarchical nested-network (NN) structure in bone tissue and reticular connective tissue present remarkable mechanical strength and play a crucial role in achieving physical and biological functions for living organisms. Inspired by these delicate microstructures in nature, an analogous scaffold of double network hydrogel was fabricated by creating a poly(2-hydroxyethyl methacrylate) (pHEMA) network in the porous structure of alginate hydrogels. The resulting hydrogel possessed hierarchical NN structure and showed significantly improved mechanical strength but still maintained high elasticity comparable to soft tissues due to a mutual strengthening effect between the two networks. The tough hydrogel is also self-lubricated, exhibiting a surface friction coefficient comparable with polydimethylsiloxane (PDMS) substrates lubricated by a commercial aqueous lubricant (K-Y Jelly) and other low surface friction hydrogels. Additional properties of this hydrogel include high hydrophilicity, good biocompatibility, tunable cell adhesion and bacterial resistance after incorporation of silver nanoparticles. Firm bonding of the hydrogel on silicone substrates could be achieved through facile chemical modification, thus enabling the use of this hydrogel as a versatile coating material for biomedical applications. In this study, we developed a tough hydrogel by crosslinking HEMA monomers in alginate hydrogels and forming a well-organized structure of hierarchical nested network (NN). Different from most reported stretchable alginate-based hydrogels, the NN hydrogel shows higher compressive strength but retains comparable softness to alginate counterparts. This work further demonstrated the good integration of the tough hydrogel with silicone substrates through chemical modification and micropillar structures. Other properties including surface friction, biocompatibility and bacterial resistance were investigated and the hydrogel shows a great promise as a versatile coating material for biomedical applications. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Hybrid photoluminescent materials containing a benzobisthiazole core for liquid crystal and gel applications.

PubMed

Díaz, E; Elgueta, E; Sanchez, S A; Barberá, J; Vergara, J; Parra, M; Dahrouch, M

2017-03-01

Tetra- and hexacatenar amide compounds containing a linear centrosymmetric benzobisthiazole core were synthesized with good yields. These compounds were characterized and their structures confirmed by elemental analysis, and FT-IR, Maldi mass and NMR spectroscopy. All compounds exhibited excellent thermal stability up to 330 °C. The tetracatenar series containing a double substitution in the meta positions did not show mesomorphic behaviour, whereas the hexacatenar and tetracatenar series having a double substitution in the meta and para positions showed liquid crystal properties with optical textures typical of columnar mesophases corroborated by POM analysis. The mesomorphic properties were dependent on the length, number and position of alkoxy chains attached at the end of the rigid core. XRD studies of the hexacatenar series showed the hexagonal columnar structure of the mesophases. Photoluminescence properties in solution were observed in the visible region, with good quantum yields. In the solid state, these compounds behave as blue emitters and they are able to change colour with acid or base addition. The hexacatenar benzobisthiazole compound with an alkoxy chain of 14 carbons presented properties of a supergelator in chloroform, leading to the formation of a fluorescent organogel material with fluorescence emission in the blue region.

Supercritical flow characteristics at abrupt expansion structure

NASA Astrophysics Data System (ADS)

Lim, Jia Jun; Puay, How Tion; Zakaria, Nor Azazi

2017-10-01

When dealing with the design of a hydraulic structure, lateral expansion is often necessary for flow emerging at high velocity served as a cross-sectional transition. If the abrupt expansion structure is made to diverge rapidly, it will cause the major part of the flow fail to follow the boundaries. If the transition is too gradual, it will result in a waste of structural material. A preliminary study on the flow structure near the expansion and its relationship with flow parameter is carried out in this study. A two-dimensional depth-averaged model is developed to simulate the supercritical flow at the abrupt expansion structure. Constrained Interpolation Profile (CIP) scheme (which is of third order accuracy) is adopted in the numerical model. Results show that the flow structure and flow characteristics at the abrupt expansion can be reproduced numerically. The validation of numerical result is done against analytical studies. The result from numerical simulation showed good agreement with the analytical solution.

Synthesis and in vitro transfection efficiency of spermine-based cationic lipids with different central core structures and lipophilic tails.

PubMed

Niyomtham, Nattisa; Apiratikul, Nuttapon; Suksen, Kanoknetr; Opanasopit, Praneet; Yingyongnarongkul, Boon-Ek

2015-02-01

Twelve spermine-based cationic lipids with four different central core structures (di(oxyethyl)amino, di(oxyethyl)amino carboxy, 3-amino-1,2-dioxypropyl and 2-amino-1,3-dioxypropyl) and three hydrophobic tails (lauric acid, myristic acid and palmitic acid) were synthesized. The liposomes containing lipids and DOPE showed moderate to good in vitro DNA delivery into HeLa cells. GFP expression experiments revealed that liposomes composed of lipids with 3-amino-1,2-dioxypropyl as a central core structure exhibited highest transfection efficiency under serum-free condition. Whereas, lipid with 2-amino-1,3-dioxypropyl core structure showed highest transfection under 10% serum condition. Moreover, the liposomes and lipoplexes composted of these cationic lipids exhibited low cytotoxicity. Copyright © 2015. Published by Elsevier Ltd.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nahar, Sultana N., E-mail: nahar@astronomy.ohio-state.edu

The atomic parameters–oscillator strengths, line strengths, radiative decay rates (A), and lifetimes–for fine structure transitions of electric dipole (E1) type for the astrophysically abundant ion Ne IV are presented. The results include 868 fine structure levels with n≤ 10, l≤ 9, and 1/2≤J≤ 19/2 of even and odd parities, and the corresponding 83,767 E1 transitions. The calculations were carried out using the relativistic Breit–Pauli R-matrix method in the close coupling approximation. The transitions have been identified spectroscopically using an algorithm based on quantum defect analysis and other criteria. The calculated energies agree with the 103 observed and identified energies to withinmore » 3% or better for most of the levels. Some larger differences are also noted. The A-values show good to fair agreement with the very limited number of available transitions in the table compiled by NIST, but show very good agreement with the latest published multi-configuration Hartree–Fock calculations. The present transitions should be useful for diagnostics as well as for precise and complete spectral modeling in the soft X-ray to infra-red regions of astrophysical and laboratory plasmas. -- Highlights: •The first application of BPRM method for accurate E1 transitions in Ne IV is reported. •Amount of atomic data (n going up to 10) is complete for most practical applications. •The calculated energies are in very good agreement with most observed levels. •Very good agreement of A-values and lifetimes with other relativistic calculations. •The results should provide precise nebular abundances, chemical evolution etc.« less

Improved Electroformed Structural Copper and Copper Alloys

NASA Technical Reports Server (NTRS)

Malone, G. A.; Hudson, W.; Babcock, B.; Edwards, R.

1998-01-01

Electroforming offers a superior means for fabricating internally cooled heat exchangers and structures subjected to thermal environments. Copper is deposited from many such applications because of the good thermal conductivity. It suffers from mediocre yield strength as a structural material and loses mechanical strength at intermediate temperatures. Mechanical properties similar to those of electroformed nickel are desired. Phase 1 examined innovative means to improve deposited copper structural performance. Yield strengths as high as 483 MPa (70 ksi) were obtained with useful ductility while retaining a high level of purity essential to good thermal conductivity. Phase 2 represents a program to explore new additive combinations in copper electrolytes to produce a more fine, equiaxed grain which can be thermally stabilized by other techniques such as alloying in modest degrees and dispersion strengthening. Evaluation of new technology - such as the codeposition of fullerness (diamond-like) particles were made to enhance thermal conductivity in low alloys. A test fire quality tube-bundle engine was fabricated using these copper property improvement concepts to show the superiority of the new coppers and fabrications methods over competitive technologies such as brazing and plasma deposition.

The leverage of demographic dynamics on carbon dioxide emissions: does age structure matter?

PubMed

Zagheni, Emilio

2011-02-01

This article provides a methodological contribution to the study of the effect of changes in population age structure on carbon dioxide (CO(2)) emissions. First, I propose a generalization of the IPAT equation to a multisector economy with an age-structured population and discuss the insights that can be obtained in the context of stable population theory. Second, I suggest a statistical model of household consumption as a function of household size and age structure to quantitatively evaluate the extent of economies of scale in consumption of energy-intensive goods, and to estimate age-specific profiles of consumption of energy-intensive goods and of CO(2) emissions. Third, I offer an illustration of the methodologies using data for the United States. The analysis shows that per-capita CO(2) emissions increase with age until the individual is in his or her 60s, and then emissions tend to decrease. Holding everything else constant, the expected change in U.S. population age distribution during the next four decades is likely to have a small, but noticeable, positive impact on CO(2) emissions.

On jointly optimising the changes of seasonable goods and inventory replenishment

NASA Astrophysics Data System (ADS)

Li, Zhaolin; Tao, Feng; Sun, Daewon

2012-06-01

Retailers often need to replace soon-to-be-unseasonable products with new seasonable goods when the season changes. The trade-off for such activities involves choosing between the salvage loss of the unseasonable product and the profit of selling the seasonable product early. This article develops a periodic-review inventory model for planning the changes of seasonable goods with state-dependent demand and cost parameters. We show that the single-period optimal policy for product changes is a threshold policy based on the initial inventory of the unseasonable goods. The corresponding optimal inventory policy follows a Purchase-Keep-Dispose policy if the incumbent product is kept or a base-stock policy if the incumbent product is replaced. Numerically, we find that the structure of the multi-period optimal policy resembles that of the single-period model. We propose a heuristic to solve the multi-period model and demonstrate its effectiveness. Our research provides insights into dynamically managing seasonable goods.

Secondary structural analyses of ITS1 in Paramecium.

PubMed

Hoshina, Ryo

2010-01-01

The nuclear ribosomal RNA gene operon is interrupted by internal transcribed spacer (ITS) 1 and ITS2. Although the secondary structure of ITS2 has been widely investigated, less is known about ITS1 and its structure. In this study, the secondary structure of ITS1 sequences for Paramecium and other ciliates was predicted. Each Paramecium ITS1 forms an open loop with three helices, A through C. Helix B was highly conserved among Paramecium, and similar helices were found in other ciliates. A phylogenetic analysis using the ITS1 sequences showed high-resolution, implying that ITS1 is a good tool for species-level analyses.

Formation of gold grating structures on fused silica substrates by femtosecond laser irradiation

NASA Astrophysics Data System (ADS)

Takami, Akihiro; Nakajima, Yasutaka; Terakawa, Mitsuhiro

2017-05-01

Despite the attractive optical properties of gold nanostructures for emerging applications, the formation of sharp laser-induced periodic gold structures has not been reported. In this study, we experimentally demonstrate the formation of micro- and nanoscale periodic gold grating structures on fused silica substrates using a femtosecond laser. The experimental and calculated results show good agreement, indicating that the gold grating structures were formed by a beat formed in a gold thin film. We also propose that the beat was formed by interference of two surface plasmon polaritons with different periods excited in a gold thin film and calculated their periods.

Application of an Unstructured Grid Navier-Stokes Solver to a Generic Helicopter Boby: Comparison of Unstructured Grid Results with Structured Grid Results and Experimental Results

NASA Technical Reports Server (NTRS)

Mineck, Raymond E.

1999-01-01

An unstructured-grid Navier-Stokes solver was used to predict the surface pressure distribution, the off-body flow field, the surface flow pattern, and integrated lift and drag coefficients on the ROBIN configuration (a generic helicopter) without a rotor at four angles of attack. The results are compared to those predicted by two structured- grid Navier-Stokes solvers and to experimental surface pressure distributions. The surface pressure distributions from the unstructured-grid Navier-Stokes solver are in good agreement with the results from the structured-grid Navier-Stokes solvers. Agreement with the experimental pressure coefficients is good over the forward portion of the body. However, agreement is poor on the lower portion of the mid-section of the body. Comparison of the predicted surface flow patterns showed similar regions of separated flow. Predicted lift and drag coefficients were in fair agreement with each other.

Measuring the learning capacity of organisations: development and factor analysis of the Questionnaire for Learning Organizations.

PubMed

Oudejans, S C C; Schippers, G M; Schramade, M H; Koeter, M W J; van den Brink, W

2011-04-01

To investigate internal consistency and factor structure of a questionnaire measuring learning capacity based on Senge's theory of the five disciplines of a learning organisation: Personal Mastery, Mental Models, Shared Vision, Team Learning, and Systems Thinking. Cross-sectional study. Substance-abuse treatment centres (SATCs) in The Netherlands. A total of 293 SATC employees from outpatient and inpatient treatment departments, financial and human resources departments. Psychometric properties of the Questionnaire for Learning Organizations (QLO), including factor structure, internal consistency, and interscale correlations. A five-factor model representing the five disciplines of Senge showed good fit. The scales for Personal Mastery, Shared Vision and Team Learning had good internal consistency, but the scales for Systems Thinking and Mental Models had low internal consistency. The proposed five-factor structure was confirmed in the QLO, which makes it a promising instrument to assess learning capacity in teams. The Systems Thinking and the Mental Models scales have to be revised. Future research should be aimed at testing criterion and discriminatory validity.

Synthesis of cage-like LiFePO4/C microspheres for high performance lithium ion batteries

NASA Astrophysics Data System (ADS)

Deng, Honggui; Jin, Shuangling; Zhan, Liang; Wang, Yanli; Qiao, Wenming; Ling, Licheng

2012-12-01

Cage-like LiFePO4 microspheres are synthesized by a solvothermal reaction-calcination process, using Fe(NO3)3·9H2O as iron source and ethylene glycol/water as co-solvent medium. The microsphere is the assembly of LiFePO4 nanoparticles with an open porous structure, thus the carbon coating can be easily introduced on the surface of the nanoparticles by the chemical vapor deposition of C2H4 during calcination process. When used as the cathode materials for the lithium-ion batteries, the resultant cage-like LiFePO4/C microsphere shows high capacity and good cycle stability (160 mAh g-1 at 0.1 C over 300 cycles), as well as good rate capability (120 mAh g-1 at 10 C). The desirable electrochemical performance can be attributed to high rate of ionic/electronic conduction and the high structural stability arising from the interconnected open pores, carbon-coated nanoparticles and microsized structure.

Identification and preliminary structure-activity relationships of 1-Indanone derivatives as novel indoleamine-2,3-dioxygenase 1 (IDO1) inhibitors.

PubMed

Gao, Dingding; Li, Yingxia

2017-07-15

Indoleamine 2,3-dioxygenase 1 (IDO1) plays a vital role in the catabolism of tryptophan along with the kynurenine pathway which is involved in many human diseases including cancer, Alzheimer's disease, etc. In this study, compound 1 bearing a 1-Indanone scaffold was identified as a novel IDO1 inhibitor by structure-based virtual screening, with moderate to good enzymatic and cellular inhibitory activities. Also, surface plasmon resonance analysis validated the direct interaction between compound 1 and IDO1 protein. The preliminary SAR was further explored and the binding mode with IDO1 protein was predicted by experiment along with molecular docking. Subsequent ADME properties of these active compounds were analyzed in silico, and the results showed good pharmacokinetic efficiencies. We believe this study contributes a lot to the structural diversity for the future development of highly potent IDO1 inhibitors. Copyright © 2017. Published by Elsevier Ltd.

Hybrid Structure Multichannel All-Fiber Current Sensor.

PubMed

Jiang, Junzhen; Zhang, Hao; He, Youwu; Qiu, Yishen

2017-08-02

We have experimentally developed a hybrid-structure multi-channel all-fiber current sensor with ordinary silica fiber using fiber loop architecture. According to the rationale of time division multiplexing, the sensor combines parallel and serial structures. The purpose of the hybrid-structure multi-channel all-fiber current sensor is to get more information from the different measured points simultaneously. In addition, the hybrid-structure fiber current sensor exhibited a good linear response for each channel. A three-channel experiment was performed in the study and showed that the system could detect different current positions. Each channel could individually detect the current and needed a separate calibration system. Furthermore, the three channels will not affect each other.

A Review of Crashworthiness of Composite Aircraft Structures

DTIC Science & Technology

1990-02-01

proprietary, or other reaons . Details on the availability of these publications may be obtained from: Graphics Section, National Research Council Canada...bottoming out, good energy-absorbing and load-limiting ability, good post-crushing structural integrity and no significant load rate sensitivity. In a... good energy absorption capability under compressive loadings. However, under tensile or bending conditions, structural integrity may be lost at initial

Cyclen-based double-tailed lipids for DNA delivery: Synthesis and the effect of linking group structures.

PubMed

Zhang, Yi-Mei; Chang, De-Chun; Zhang, Ji; Liu, Yan-Hong; Yu, Xiao-Qi

2015-09-01

The gene transfection efficiency (TE) of cationic lipids is largely influenced by the lipid structure. Six novel 1, 4, 7, 10-tetraazacyclododecane (cyclen)-based cationic lipids L1-L6, which contain double oleyl as hydrophobic tails, were designed and synthesized. The difference between these lipids is their diverse backbone. Liposomes prepared by the lipids and DOPE showed good DNA affinity, and full DNA condensation could be achieved at N/P of 4 to form lipoplexes with proper size and zeta-potentials for gene transfection. Structure-activity relationship of these lipids as non-viral gene delivery vectors was investigated. It was found that minor backbone structural variations, including linking group and the structural symmetry would affect the TE. The diethylenetriamine derived lipid L4 containing amide linking bonds gave the best TE, which was several times higher than commercially available transfection reagent lipofectamine 2000. Besides, these lipids exhibited low cytotoxicity, suggesting their good biocompatibility. Results reveal that such type of cationic lipids might be promising non-viral gene vectors, and also afford us clues for the design of novel vectors with higher TE and biocompatibility. Copyright © 2015 Elsevier Ltd. All rights reserved.

Application and Optimization of Stiffness Abruption Structures for Pressure Sensors with High Sensitivity and Anti-Overload Ability

PubMed Central

Xu, Tingzhong; Lu, Dejiang; Zhao, Libo; Jiang, Zhuangde; Wang, Hongyan; Guo, Xin; Li, Zhikang; Zhou, Xiangyang; Zhao, Yulong

2017-01-01

The influence of diaphragm bending stiffness distribution on the stress concentration characteristics of a pressure sensing chip had been analyzed and discussed systematically. According to the analysis, a novel peninsula-island-based diaphragm structure was presented and applied to two differenet diaphragm shapes as sensing chips for pressure sensors. By well-designed bending stiffness distribution of the diaphragm, the elastic potential energy induced by diaphragm deformation was concentrated above the gap position, which remarkably increased the sensitivity of the sensing chip. An optimization method and the distribution pattern of the peninsula-island based diaphragm structure were also discussed. Two kinds of sensing chips combined with the peninsula-island structures distributing along the side edge and diagonal directions of rectangular diaphragm were fabricated and analyzed. By bonding the sensing chips with anti-overload glass bases, these two sensing chips were demonstrated by testing to achieve not only high sensitivity, but also good anti-overload ability. The experimental results showed that the proposed structures had the potential to measure ultra-low absolute pressures with high sensitivity and good anti-overload ability in an atmospheric environment. PMID:28846599

Mean-field approximations of fixation time distributions of evolutionary game dynamics on graphs

NASA Astrophysics Data System (ADS)

Ying, Li-Min; Zhou, Jie; Tang, Ming; Guan, Shu-Guang; Zou, Yong

2018-02-01

The mean fixation time is often not accurate for describing the timescales of fixation probabilities of evolutionary games taking place on complex networks. We simulate the game dynamics on top of complex network topologies and approximate the fixation time distributions using a mean-field approach. We assume that there are two absorbing states. Numerically, we show that the mean fixation time is sufficient in characterizing the evolutionary timescales when network structures are close to the well-mixing condition. In contrast, the mean fixation time shows large inaccuracies when networks become sparse. The approximation accuracy is determined by the network structure, and hence by the suitability of the mean-field approach. The numerical results show good agreement with the theoretical predictions.

Core-shell structured MnSiO3 supported with CNTs as a high capacity anode for lithium-ion batteries.

PubMed

Feng, Jing; Li, Qin; Wang, Huijun; Zhang, Min; Yang, Xia; Yuan, Ruo; Chai, Yaqin

2018-04-17

Metal silicates are good candidates for use in lithium ion batteries (LIBs), however, their electrochemical performance is hindered by their poor electrical conductivity and volume expansion during Li+ insertion/desertion. In this work, one-dimensional core-shell structured MnSiO3 supported with carbon nanotubes (CNTs) (referred to as CNT@MnSiO3) with good conductivity and electrochemical performance has been successfully synthesized using a solvothermal process under moderate conditions. In contrast to traditional composites of CNTs and nanoparticles, the CNT@MnSiO3 composite in this work is made up of CNTs with a layer of MnSiO3 on the surface. The one-dimensional CNT@MnSiO3 nanotubes provide a useful channel for transferring Li+ ions during the discharge/charge process, which accelerates the Li+ diffusion speed. The CNTs inside the structure not only enhance the conductivity of the composite, but also prevent volume expansion. A high reversible capacity (920 mA h g-1 at 500 mA g-1 over 650 cycles) and good rate performance were obtained for CNT@MnSiO3, showing that this strategy of synthesizing coaxial CNT@MnSiO3 nanotubes offers a promising method for preparing other silicates for LIBs or other applications.

Dirac R-matrix calculations of photoionization cross sections of Ni XII and atomic structure data of Ni XIII

NASA Astrophysics Data System (ADS)

Nazir, R. T.; Bari, M. A.; Bilal, M.; Sardar, S.; Nasim, M. H.; Salahuddin, M.

2017-02-01

We performed R-matrix calculations for photoionization cross sections of the two ground state configuration 3s23p5 (^2P^o3/2,1/2) levels and 12 excited states of Ni XII using relativistic Dirac Atomic R-matrix Codes (DARC) across the photon energy range between the ionizations thresholds of the corresponding states and well above the thresholds of the last level of the Ni XIII target ion. Generally, a good agreement is obtained between our results and the earlier theoretical photoionization cross sections. Moreover, we have used two independent fully relativistic GRASP and FAC codes to calculate fine-structure energy levels, wavelengths, oscillator strengths, transitions rates among the lowest 48 levels belonging to the configuration (3s23p4, 3s3p5, 3p6, 3s23p33d) in Ni XIII. Additionally, radiative lifetimes of all the excited states of Ni XIII are presented. Our results of the atomic structure of Ni XIII show good agreement with other theoretical and experimental results available in the literature. A good agreement is found between our calculated lifetimes and the experimental ones. Our present results are useful for plasma diagnostic of fusion and astrophysical plasmas.

Numerical investigation of flow structure and pressure pulsation in the Francis-99 turbine during startup

NASA Astrophysics Data System (ADS)

Minakov, A.; Sentyabov, A.; Platonov, D.

2017-01-01

We performed numerical simulation of flow in a laboratory model of a Francis hydroturbine at startup regimes. Numerical technique for calculating of low frequency pressure pulsations in a water turbine is based on the use of DES (k-ω Shear Stress Transport) turbulence model and the approach of “frozen rotor”. The structure of the flow behind the runner of turbine was analysed. Shows the effect of flow structure on the frequency and intensity of non-stationary processes in the flow path. Two version of the inlet boundary conditions were considered. The first one corresponded measured time dependence of the discharge. Comparison of the calculation results with the experimental data shows the considerable delay of the discharge in this calculation. Second version corresponded linear approximation of time dependence of the discharge. This calculation shows good agreement with experimental results.

Emergence of Scale-Free Leadership Structure in Social Recommender Systems

PubMed Central

Zhou, Tao; Medo, Matúš; Cimini, Giulio; Zhang, Zi-Ke; Zhang, Yi-Cheng

2011-01-01

The study of the organization of social networks is important for the understanding of opinion formation, rumor spreading, and the emergence of trends and fashion. This paper reports empirical analysis of networks extracted from four leading sites with social functionality (Delicious, Flickr, Twitter and YouTube) and shows that they all display a scale-free leadership structure. To reproduce this feature, we propose an adaptive network model driven by social recommending. Artificial agent-based simulations of this model highlight a “good get richer” mechanism where users with broad interests and good judgments are likely to become popular leaders for the others. Simulations also indicate that the studied social recommendation mechanism can gradually improve the user experience by adapting to tastes of its users. Finally we outline implications for real online resource-sharing systems. PMID:21857891

Circularly polarized Raman study on diamond structure crystals

NASA Astrophysics Data System (ADS)

Lee, Je-Ho; Kim, Sera; Seong, Maeng-Je

2018-01-01

Circularly polarized Raman and/or photoluminescence (PL) analyses have recently been very important in studying physical properties of many layered materials that were either mechanically exfoliated or grown by chemical-vapor-deposition (CVD) on silicon substrates. Since silicon Raman signal is always accompanied by the circularly polarized Raman and/or PL signal from the layered materials, observation of proper circularly polarized Raman selection rules on silicon substrates would be extremely good indicator that the circularly polarized Raman and/or PL measurements on the layered materials were done properly. We have performed circularly polarized Raman measurements on silicon substrates and compared the results with the Raman intensities calculated by using Raman tensors of the diamond crystal structure. Our experimental results were in excellent agreement with the calculation. Similar circularly polarized Raman analysis done on germanium substrate also showed good agreement.

Psychometric Validation of the Korean Version of the Camberwell Assessment of Need for the Elderly (CANE-K) in Dementia.

PubMed

Park, Myonghwa; Kyung Kim, Sun; Jeong, Miri; Lee, Song Ja; Kim, Seon Hwa; Kim, Jinha; Lee, Dong Young

2018-04-10

The prevalence of dementia has increased rapidly with an aging Korean population. Compared to those without dementia, individuals with dementia have more and complex needs. In this study, the Korean version of the Camberwell Assessment of Need for the Elderly (CANE-K) was evaluated to determine its suitability for individuals with dementia in Korea. The CANE-K was developed following linguistic validation. The reliability of the measurement was examined with Cronbach's alpha coefficient. The factor structure and construct validity were evaluated by performing exploratory factor analysis (EFA) and confirmatory factor analyses (CFA). Pearson's correlation coefficients with related measures were used to ensure concurrent validity. Four factors extracted with EFA and CFA validated the model structure (X 2 = 367.25, p = .000, goodness of fit index = .84, adjusted goodness of fit index = .80, root mean square error of approximation = .07, and comparative fit index = .83). Items on the CANE-K loaded on the four factors in a range between .40 and .80. The output of Pearson's correlation coefficient with cognitive impairment, behavioral problems, activities of daily living and caregiver burden showed acceptable concurrent validity. The CANE-K showed a reasonable degree of reliability and validity. Therefore, it has good potential to appropriately measure the needs and unmet needs of those with dementia. Copyright © 2018. Published by Elsevier B.V.

Reliability and Validity of the Chinese Version of the Solution-Focused Inventory in College Students

ERIC Educational Resources Information Center

Yang, Hongfei; Hai, Tang

2015-01-01

The psychometrics of the Chinese Solution-Focused Inventory (CSFI) was studied in Chinese college students. Confirmatory factor analysis confirmed the 3-factor structure. All subscales showed good reliability and convergent and incremental validity. Results of hierarchical regression analyses indicated that the 3 subscales accounted for additional…

Spectral Analysis of Rich Network Topology in Social Networks

ERIC Educational Resources Information Center

Wu, Leting

2013-01-01

Social networks have received much attention these days. Researchers have developed different methods to study the structure and characteristics of the network topology. Our focus is on spectral analysis of the adjacency matrix of the underlying network. Recent work showed good properties in the adjacency spectral space but there are few…

The Employee Satisfaction Inventory (ESI): Development of a Scale to Measure Satisfaction of Greek Employees.

ERIC Educational Resources Information Center

Koustelios, Athanasios D.; Bagiatis, Konstantinos

1997-01-01

An instrument to measure employee job satisfaction in Greece was developed and tested with 212 and 516 employees. Exploratory factor analysis indicated a six-factor solution with high internal consistency. Structural equation modeling showed a fairly good fit to the model, with need for slight improvement. (SLD)

Nitrogen-Superdoped 3D Graphene Networks for High-Performance Supercapacitors.

PubMed

Zhang, Weili; Xu, Chuan; Ma, Chaoqun; Li, Guoxian; Wang, Yuzuo; Zhang, Kaiyu; Li, Feng; Liu, Chang; Cheng, Hui-Ming; Du, Youwei; Tang, Nujiang; Ren, Wencai

2017-09-01

An N-superdoped 3D graphene network structure with an N-doping level up to 15.8 at% for high-performance supercapacitor is designed and synthesized, in which the graphene foam with high conductivity acts as skeleton and nested with N-superdoped reduced graphene oxide arogels. This material shows a highly conductive interconnected 3D porous structure (3.33 S cm -1 ), large surface area (583 m 2 g -1 ), low internal resistance (0.4 Ω), good wettability, and a great number of active sites. Because of the multiple synergistic effects of these features, the supercapacitors based on this material show a remarkably excellent electrochemical behavior with a high specific capacitance (of up to 380, 332, and 245 F g -1 in alkaline, acidic, and neutral electrolytes measured in three-electrode configuration, respectively, 297 F g -1 in alkaline electrolytes measured in two-electrode configuration), good rate capability, excellent cycling stability (93.5% retention after 4600 cycles), and low internal resistance (0.4 Ω), resulting in high power density with proper high energy density. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electrical, thermal, and species transport properties of liquid eutectic Ga-In and Ga-In-Sn from first principles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Seungho; Kaviany, Massoud, E-mail: kaviany@umich.edu

2014-02-14

Using ab initio molecular dynamics, the atomic structure and transport properties of eutectic Ga-In and Ga-In-Sn are investigated. The Kubo-Greenwood (K-G) and the Ziman-Faber (Z-F) formulations and the Wiedemann-Franz (W-F) law are used for the electrical and electronic thermal conductivity. The species diffusivity and the viscosity are also predicted using the mean square displacement and the Stokes-Einstein (S-E) relation. Alloying Ga causes more disordered structure, i.e., broadening the atomic distance near the In and Sn atoms, which reduces the transport properties and the melting temperature. The K-G treatment shows excellent agreement with the experimental results while Z-F treatment formula slightlymore » overestimates the electrical conductivity. The predicted thermal conductivity also shows good agreement with the experiments. The species diffusivity and the viscosity are slightly reduced by the alloying of Ga with In and Sn atoms. Good agreements are found with available experimental results and new predicted transport-property results are provided.« less

Facile synthesis of nanocage Co3O4 for advanced lithium-ion batteries

NASA Astrophysics Data System (ADS)

Wang, Ying; Wang, Baofeng; Xiao, Feng; Huang, Zhenguo; Wang, Yijing; Richardson, Christopher; Chen, Zhixin; Jiao, Lifang; Yuan, Huatang

2015-12-01

A facile two-step annealing process is applied to synthesize nanocage Co3O4, using cobalt-based metal-organic framework as precursor and template. The as-obtained nanocages are composed of numerous Co3O4 nanoparticles. N2 adsorption-desorption isotherms show that the as-obtained Co3O4 has a porous structure with a favorable surface area of 110.6 m2 g-1. Electrochemical tests show that nanocage Co3O4 is a potential candidate as anode for lithium-ion batteries. A reversible specific capacity of 810 mAh g-1 was obtained after 100 cycles at a high specific current of 500 mA g-1. The material also displays good rate capability, with a reversible capacity of 1069, 1063, 850, and 720 mAh g-1 at specific current of 100, 200, 800, and 1000 mA g-1, respectively. The good electrochemical performance of nanocage Co3O4 can be attributed to its unique hierarchical hollow structure, which is maintained during electrochemical cycling.

Vibration, performance, flutter and forced response characteristics of a large-scale propfan and its aeroelastic model

NASA Technical Reports Server (NTRS)

August, Richard; Kaza, Krishna Rao V.

1988-01-01

An investigation of the vibration, performance, flutter, and forced response of the large-scale propfan, SR7L, and its aeroelastic model, SR7A, has been performed by applying available structural and aeroelastic analytical codes and then correlating measured and calculated results. Finite element models of the blades were used to obtain modal frequencies, displacements, stresses and strains. These values were then used in conjunction with a 3-D, unsteady, lifting surface aerodynamic theory for the subsequent aeroelastic analyses of the blades. The agreement between measured and calculated frequencies and mode shapes for both models is very good. Calculated power coefficients correlate well with those measured for low advance ratios. Flutter results show that both propfans are stable at their respective design points. There is also good agreement between calculated and measured blade vibratory strains due to excitation resulting from yawed flow for the SR7A propfan. The similarity of structural and aeroelastic results show that the SR7A propfan simulates the SR7L characteristics.

An integrated geophysical study wajid formation of water-bearing aquifers: Case study at Wadi Aldwasir area-Saudi Arabia

NASA Astrophysics Data System (ADS)

Alasmari, Abdulsalam; Suliman, Asim

2015-04-01

Wadi Aldwasir area is very important province in Saudi Arabia. It contains the main water aquifer that attains a proven groundwater reserve (Wajid aquifer). This study aims to investigate the subsurface features of this aquifer (thickness, depth to basement, overlying section and the structural elements) using an integrated gravity survey (2D profiles) and aeromagnetic interpretation (RTP, low pass and high-pass maps). Gravity data are measured in the field using CG-5 AutoGrav, while magnetic data are taken from a survey made by Saudi Geological Survey. The interpretation of aeromagnetic data revealed structural elements trending towards N-S, NNE-SSW, WNW and NNW-SSE directions. Positive magnetic anomalies are found indicating the presence of anticlinal blocks and strike-slip fault patterns. These structural elements are associated with the prevailing Najd fault and the transform fault systems. Gravity data showed that the depth to basement vary from 600 m to 1150 m, giving rise to a considerable range for aquifer thickness of 250 m to 700 m. Local basins of good thicknesses are indicated. Finally, a basement relief map is conducted based on an integrated interpretation of the magnetic and gravity outputs. It shows an increase of depth from south to north (good aquifer thickness).

Energy and helicity of magnetic torus knots and braids

NASA Astrophysics Data System (ADS)

Oberti, Chiara; Ricca, Renzo L.

2018-02-01

By considering steady magnetic fields in the shape of torus knots and unknots in ideal magnetohydrodynamics, we compute some fundamental geometric and physical properties to provide estimates for magnetic energy and helicity. By making use of an appropriate parametrization, we show that knots with dominant toroidal coils that are a good model for solar coronal loops have negligible total torsion contribution to magnetic helicity while writhing number provides a good proxy. Hence, by the algebraic definition of writhe based on crossing numbers, we show that the estimated values of writhe based on image analysis provide reliable information for the exact values of helicity. We also show that magnetic energy is linearly related to helicity, and the effect of the confinement of magnetic field can be expressed in terms of geometric information. These results can find useful application in solar and plasma physics, where braided structures are often present.

High-refractive index polyacrylates based on quinolinone-structures for intraocular lenses

NASA Astrophysics Data System (ADS)

Dams, Christian; Helmstetter, Simon; Hampp, Norbert

2017-02-01

Intraocular lenses (IOL) have experienced an expanding application over the last decades. Not only they can be used to cure cataract caused blindness, but they are also appointed to ease visual impairments (e.g. -18 - 10 dioptre or astigmatism).[1] These phake IOL require materials with very high refractive indices due to the limited space at the implanting position in the eye of the patient. This enables less invasive operations and such with smaller incisions.[2] Quinolinone derivates, like carbostyril, are currently known from drug design and as a main structural component of several antibiotics.[3] Although they show high refractive indices and good dispersions they have not yet been used in materials for ophthalmic applications. We synthesized and characterized novel high refractive index polymers containing quinolinones as the main refractive unit of the structure.[4] We showed that it was possible to build quinolinone polymers with high refractive indices up to 1.685 at 589 nm. Using this material it would theoretically be possible to reduce the lens thickness of an IOL to under 40 percent compared to a commercial hydrogel lens with a refractive index of 1.470. We also used the synthesized quinolinone acrylates to create hydrophobic copolymers with improved physical properties and high transmission in the visible spectral range. Besides the good lightfastness these copolymers also showed very low tendencies of glistening. In conclusion quinolinones show attractive performances for the usage as a component in acrylic copolymers. If the requirements for IOL keep rising in the coming years these monomers could be used to boost the refractive index of ophthalmic polymer compositions.

Porous inorganic nanostructures with colloidal dimensions: synthesis and applications in electrochemical energy devices.

PubMed

Tartaj, Pedro; Amarilla, Jose M

2014-02-28

Porous inorganic nanostructures with colloidal dimensions can be considered as ideal components of electrochemical devices that operate on renewable energy sources. They combine nanoscale properties with good accessibility, a high number of active sites, short diffusion distances and good processability. Herein, we review some of the liquid-phase routes that lead to the controlled synthesis of these nanostructures in the form of non-hollow, hollow or yolk-shell configurations. From solar and fuel cells to batteries and supercapacitors, we put special emphasis on showing how these sophisticated structures can enhance the efficiency of electrochemical energy devices.

Synthesis and SAR studies of novel 2-(6-aminomethylaryl-2-aryl-4-oxo-quinazolin-3(4H)-yl)acetamide vasopressin V1b receptor antagonists.

PubMed

Napier, Susan E; Letourneau, Jeffrey J; Ansari, Nasrin; Auld, Douglas S; Baker, James; Best, Stuart; Campbell-Wan, Leigh; Chan, Ray; Craighead, Mark; Desai, Hema; Ho, Koc-Kan; MacSweeney, Cliona; Milne, Rachel; Richard Morphy, J; Neagu, Irina; Ohlmeyer, Michael H J; Pick, Jack; Presland, Jeremy; Riviello, Chris; Zanetakos, Heather A; Zhao, Jiuqiao; Webb, Maria L

2011-06-15

Synthesis and structure-activity relationships (SAR) of a novel series of vasopressin V(1b) antagonists are described. 2-(6-Aminomethylaryl-2-aryl-4-oxo-quinazolin-3(4H)-yl)acetamide have been identified with low nanomolar affinity for the V(1b) receptor and good selectivity with respect to related receptors V(1a), V(2) and OT. Optimised compound 16 shows a good pharmacokinetic profile and activity in a mechanistic model of HPA dysfunction. Copyright © 2011 Elsevier Ltd. All rights reserved.

Use of a macroinvertebrate based biotic index to estimate critical metal concentrations for good ecological water quality.

PubMed

Van Ael, Evy; De Cooman, Ward; Blust, Ronny; Bervoets, Lieven

2015-01-01

Large datasets from total and dissolved metal concentrations in Flemish (Belgium) fresh water systems and the associated macroinvertebrate-based biotic index MMIF (Multimetric Macroinvertebrate Index Flanders) were used to estimate critical metal concentrations for good ecological water quality, as imposed by the European Water Framework Directive (2000). The contribution of different stressors (metals and water characteristics) to the MMIF were studied by constructing generalized linear mixed effect models. Comparison between estimated critical concentrations and the European and Flemish EQS, shows that the EQS for As, Cd, Cu and Zn seem to be sufficient to reach a good ecological quality status as expressed by the invertebrate-based biotic index. In contrast, the EQS for Cr, Hg and Pb are higher than the estimated critical concentrations, which suggests that when environmental concentrations are at the same level as the EQS a good quality status might not be reached. The construction of mixed models that included metal concentrations in their structure did not lead to a significant outcome. However, mixed models showed the primary importance of water characteristics (oxygen level, temperature, ammonium concentration and conductivity) for the MMIF. Copyright © 2014 Elsevier Ltd. All rights reserved.

Psychometric properties of the Chinese version of the attitudes towards cardiopulmonary resuscitation with defibrillation (ACPRD-C) among female hospital nurses in Taiwan.

PubMed

Lin, Hsing-Long; Lin, Mei-Hsiang; Ho, Chao-Chung; Fu, Chin-Hua; Koo, Malcolm

2017-07-01

Nurses are often the first responders to in-hospital cardiac emergencies. A positive attitude towards cardiopulmonary resuscitation with defibrillation may contribute to early cardiopulmonary resuscitation and rapid defibrillation, which are associated with enhanced long-term survival. The aim of this study was to translate and adapt the 31-item attitudes towards cardiopulmonary resuscitation with defibrillation and the national resuscitation guidelines (ACPRD) instrument into Chinese and to evaluate its psychometric properties in a sample of Taiwanese hospital nurses. The ACPRD instrument was translated into Chinese using professional translation services. Content validity index based on five experts to refine the translated instrument. The final instrument was applied to a sample of 290 female nurses, recruited from a regional hospital in southern Taiwan, to assess its internal consistency, factor structure, and discriminative validity. The Chinese ACPRD instrument showed good internal consistency (Cronbach's alpha=0.87). Seven factors emerged from the factor analysis. The instrument showed good discriminative validity and were able to differentiate the attitudes of nurses with more experience of defibrillation or cardiopulmonary resuscitation from those with less experience. Nurses working in emergency ward or intensive care unit also showed significantly higher overall scores compared to those working in other units. The Chinese ACPRD demonstrated adequate content validity, internal consistency, sensible factor structure, and good discriminative validity. Among Chinese-speaking nurses, it may be used as a tool for assessing the effectiveness of educational programs that aim to improve their confidence in performing cardiopulmonary resuscitation with defibrillation. Copyright © 2017 Elsevier Ltd. All rights reserved.

High performance carbon nanotube-Si core-shell wires with a rationally structured core for lithium ion battery anodes.

PubMed

Fan, Yu; Zhang, Qing; Lu, Congxiang; Xiao, Qizhen; Wang, Xinghui; Tay, Beng Kang

2013-02-21

Core-shell Si nanowires are very promising anode materials. Here, we synthesize vertically aligned carbon nanotubes (CNTs) with relatively large diameters and large inter-wire spacing as core wires and demonstrate a CNT-Si core-shell wire composite as a lithium ion battery (LIB) anode. Owing to the rationally engineered core structure, the composite shows good capacity retention and rate performance. The excellent performance is superior to most core-shell nanowires previously reported.

China Report, Political, Sociological and Military Affairs No. 436.

DTIC Science & Technology

1983-07-08

time, the southern regimes were opposed by the masses and deserted by their followers, and he could not afford to let the golden opportunity slip...the first 20 years of the next century. This is an inevitable trend. Taking Advantage of the ’ Golden Age’ of a Good Age Population Structure The...above-mentioned facts show that the period from now to the year 2020 will be a " golden age" for our country with regard to the age structure of the

In situ transmission electron microscopy of individual carbon nanotetrahedron/ribbon structures in bending

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kohno, Hideo, E-mail: kohno.hideo@kochi-tech.ac.jp; Masuda, Yusuke

2015-05-11

When the direction of flattening of a carbon nanotube changes during growth mediated by a metal nanoparticle, a carbon nanotetrahedron is formed in the middle of the carbon nanoribbon. We report the bending properties of the carbon nanotetrahedron/nanoribbon structure using a micro-manipulator system in a transmission electron microscope. In many cases, bending occurs at an edge of the carbon nanotetrahedron. No significant change is observed in the tetrahedron's shape during bending, and the bending is reversible and repeatable. Our results show that the carbon nanotetrahedron/nanoribbon structure has good durability against mechanical bending.

An analysis of 3D solvation structure in biomolecules: application to coiled coil serine and bacteriorhodopsin.

PubMed

Hirano, Kenji; Yokogawa, Daisuke; Sato, Hirofumi; Sakaki, Shigeyoshi

2010-06-17

Three-dimensional (3D) solvation structure around coiled coil serine (Coil-Ser) and inner 3D hydration structure in bacteriorhodopsin (bR) were studied using a recently developed method named multicenter molecular Ornstein-Zernike equation (MC-MOZ) theory. In addition, a procedure for analyzing the 3D solvent distribution was proposed. The method enables us to calculate the coordination number of solvent water as well as the strength of hydrogen bonding between the water molecule and the protein. The results for Coil-Ser and bR showed very good agreement with the experimental observations.

Ab initio description of the diluted magnetic semiconductor Ga1-xMnxAs: Ferromagnetism, electronic structure, and optical response

NASA Astrophysics Data System (ADS)

Craco, L.; Laad, M. S.; Müller-Hartmann, E.

2003-12-01

Motivated by a study of various experiments describing the electronic and magnetic properties of the diluted magnetic semiconductor Ga1-xMnxAs, we investigate its physical response in detail using a combination of first-principles band structure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations, and intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by double exchange (DE), in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunneling microscopy and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration.

[Qualitative evaluation of employer requirements associated with occupational health and safety as good practice in small-scale enterprises].

PubMed

Kuroki, Naomi; Miyashita, Nana; Hino, Yoshiyuki; Kayashima, Kotaro; Fujino, Yoshihisa; Takada, Mikio; Nagata, Tomohisa; Yamataki, Hajime; Sakuragi, Sonoko; Kan, Hirohiko; Morita, Tetsuya; Ito, Akiyoshi; Mori, Koji

2009-09-01

The purpose of this study was to identify what motivates employers to promote good occupational health and safety practices in small-scale enterprises. Previous studies have shown that small-scale enterprises generally pay insufficient attention to issues of occupational health and safety. These findings were mainly derived from questionnaire based surveys. Nevertheless, some small-scale enterprises in which employers exercise good leadership do take a progressive approach to occupational health and safety. Although good practices can be identified in small-scale enterprises, it remains unclear what motivates employers in small-scale enterprises to actively implement occupational health and safety practices. We speculated that identifying employer motivations in promoting occupational health would help to spread good practices among small-scale enterprises. Using a qualitative approach based on the KJ methods, we interviewed ten employers who actively promote occupational health and safety in the workplace. The employers were asked to discuss their views of occupational health and safety in their own words. A semi-structured interview format was used, and transcripts were made of the interviews. Each transcript was independently coded by two or more researchers. These transcripts and codes were integrated and then the research group members discussed the heading titles and structural relationships between them according to the KJ method. Qualitative analysis revealed that all the employers expressed a strong interest in a "good company" and "good management". They emphasized four elements of "good management", namely "securing human resources", "trust of business partners", "social responsibility" and "employer's health condition itself", and considered that addressing occupational health and safety was essential to the achievement of these four elements. Consistent with previous findings, the results showed that implementation of occupational health and safety activities depended on "cost", "human resources", "time to perform", and "advisory organization". These results suggest that employer awareness of the relationship between good management and occupational health is essential to the implementation of occupational health and safety practices in small-scale enterprises.

Exploratory Study of Factors Influencing Job-Related Stress in Japanese Psychiatric Nurses

PubMed Central

Yada, Hironori; Lu, Xi; Omori, Hisamitsu; Abe, Hiroshi; Matsuo, Hisae; Ishida, Yasushi; Katoh, Takahiko

2015-01-01

This study explored the factor structure of psychiatric nurses' job-related stress and examined the specificity of the related stressors using the job stressor scale of the Brief Job Stress Questionnaire (BJSQ). The stressor scale of the BJSQ was administered to 296 nurses and assistant nurses. Answers were examined statistically. Exploratory factor analysis was performed to identify factor structures; two factors (overload and job environment) were valid. Confirmatory factor analysis was conducted to examine the two-factor structure and found 11 items with factor loadings of >0.40 (model 1), 13 items with factor loadings from 0.30 to <0.40 (model 2), and 17 items with factor loadings from 0.20 to <0.30 (model 3) for one factor; model 1 demonstrated the highest goodness of fit. Then, we observed that the two-factor structure (model 1) showed a higher goodness of fit than the original six-factor structure. This differed from subscales based on general workers' job-related stressors, suggesting that the factor structure of psychiatric nurses' job-related stressors is specific. Further steps may be necessary to reduce job-related stress specifically related to overload including attention to many needs of patients and job environment including complex ethical dilemmas in psychiatric nursing. PMID:25922763

Exploratory study of factors influencing job-related stress in Japanese psychiatric nurses.

PubMed

Yada, Hironori; Lu, Xi; Omori, Hisamitsu; Abe, Hiroshi; Matsuo, Hisae; Ishida, Yasushi; Katoh, Takahiko

2015-01-01

This study explored the factor structure of psychiatric nurses' job-related stress and examined the specificity of the related stressors using the job stressor scale of the Brief Job Stress Questionnaire (BJSQ). The stressor scale of the BJSQ was administered to 296 nurses and assistant nurses. Answers were examined statistically. Exploratory factor analysis was performed to identify factor structures; two factors (overload and job environment) were valid. Confirmatory factor analysis was conducted to examine the two-factor structure and found 11 items with factor loadings of >0.40 (model 1), 13 items with factor loadings from 0.30 to <0.40 (model 2), and 17 items with factor loadings from 0.20 to <0.30 (model 3) for one factor; model 1 demonstrated the highest goodness of fit. Then, we observed that the two-factor structure (model 1) showed a higher goodness of fit than the original six-factor structure. This differed from subscales based on general workers' job-related stressors, suggesting that the factor structure of psychiatric nurses' job-related stressors is specific. Further steps may be necessary to reduce job-related stress specifically related to overload including attention to many needs of patients and job environment including complex ethical dilemmas in psychiatric nursing.

High performance and reusable SERS substrates using Ag/ZnO heterostructure on periodic silicon nanotube substrate

NASA Astrophysics Data System (ADS)

Lai, Yi-Chen; Ho, Hsin-Chia; Shih, Bo-Wei; Tsai, Feng-Yu; Hsueh, Chun-Hway

2018-05-01

Surface-enhanced Raman scattering (SERS) substrate with a higher surface area, enhanced light harvesting, multiple hot spots and strong electromagnetic field enhancements would exhibit enhanced Raman signals. Herein, the Ag nanoparticle/ZnO nanowire heterostructure decorated periodic silicon nanotube (Ag@ZnO@SiNT) substrate was proposed and fabricated. The proposed structure employed as SERS-active substrate was examined, and the results showed both the high performance in terms of high sensitivity and good reproducibility. Furthermore, the Ag@ZnO@SiNT substrate demonstrated the self-cleaning performance through the photocatalytic degradation of probed molecules upon UV-irradiation. The results showed that the proposed nanostructure had high performance, good reproducibility and reusability, and it is a promising SERS-active substrate for molecular sensing and cleaning.

Automatic estimation of retinal nerve fiber bundle orientation in SD-OCT images using a structure-oriented smoothing filter

NASA Astrophysics Data System (ADS)

Ghafaryasl, Babak; Baart, Robert; de Boer, Johannes F.; Vermeer, Koenraad A.; van Vliet, Lucas J.

2017-02-01

Optical coherence tomography (OCT) yields high-resolution, three-dimensional images of the retina. A better understanding of retinal nerve fiber bundle (RNFB) trajectories in combination with visual field data may be used for future diagnosis and monitoring of glaucoma. However, manual tracing of these bundles is a tedious task. In this work, we present an automatic technique to estimate the orientation of RNFBs from volumetric OCT scans. Our method consists of several steps, starting from automatic segmentation of the RNFL. Then, a stack of en face images around the posterior nerve fiber layer interface was extracted. The image showing the best visibility of RNFB trajectories was selected for further processing. After denoising the selected en face image, a semblance structure-oriented filter was applied to probe the strength of local linear structure in a discrete set of orientations creating an orientation space. Gaussian filtering along the orientation axis in this space is used to find the dominant orientation. Next, a confidence map was created to supplement the estimated orientation. This confidence map was used as pixel weight in normalized convolution to regularize the semblance filter response after which a new orientation estimate can be obtained. Finally, after several iterations an orientation field corresponding to the strongest local orientation was obtained. The RNFB orientations of six macular scans from three subjects were estimated. For all scans, visual inspection shows a good agreement between the estimated orientation fields and the RNFB trajectories in the en face images. Additionally, a good correlation between the orientation fields of two scans of the same subject was observed. Our method was also applied to a larger field of view around the macula. Manual tracing of the RNFB trajectories shows a good agreement with the automatically obtained streamlines obtained by fiber tracking.

3D flower-like hierarchical Ag@nickel-cobalt hydroxide microsphere with enhanced electrochemical properties

NASA Astrophysics Data System (ADS)

Lv, Zijian; Zhong, Qin; Bu, Yunfei; Wu, Junpeng

2016-10-01

The morphology and electrical conductivity are essential to electrochemical performance of electrode materials in renewable energy conversion and storage technologies such as fuel cells and supercapacitors. Here, we explored a facile method to grow Ag@nickel-cobalt layered double hydroxide (Ag@Ni/Co-LDHs) with 3D flower-like microsphere structure. The results show the morphology of Ni/Co-LDHs varies with the introduction of Ag species. The prepared Ag@Ni/Co-LDHs not only exhibits an open hierarchical structure with high specific capacitance but also shows good electrical conductivity to support fast electron transport. Benefiting from the unique structural features, these flower-like Ag@Ni/Co-LDHs microspheres have impressive specific capacitance as high as 1768 F g-1 at 1 A g-1. It can be concluded that engineering the structure of the electrode can increase the efficiency of the specific capacitance as a battery-type electrode for hybrid supercapacitors.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

Facile combustion synthesis of ZnO nanoparticles using Cajanus cajan (L.) and its multidisciplinary applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manjunath, K.; Ravishankar, T.N.; Kumar, Dhanith

Graphical abstract: Facile combustion synthesis of ZnO nanoparticles using Cajanuscajan (L.) and its multidisciplinary applications.Zinc oxide nanoparticles were successfully synthesized by solution combustion method (SCM) using pigeon pea as a combustible fuel for the first time. The as-prepared product shows good photocatalytic, dielectric, antibacterial, electrochemical properties. - Highlights: • ZnO Nps were synthesized via combustion method using pigeon pea as a fuel. • The structure of the product was confirmed by XRD technique. • The morphology was confirmed by SEM and TEM images. • The as-prepared product shown good photocatalytic activity, dielectric property. • It has also shown good antibacterialmore » and electrochemical properties. - Abstract: Zinc oxide nanoparticles (ZnO Nps) were successfully synthesized by solution combustion method (SCM) using pigeon pea as a fuel for the first time. X-Ray diffraction pattern reveals that the product belongs to hexagonal system. FTIR spectrum of ZnO Nps shows the band at 420 cm{sup −1} associated with the characteristic vibration of Zn–O. TEM images show that the nanoparticles are found to be ∼40–80 nm. Furthermore, the as-prepared ZnO Nps exhibits good photocatalytic activity for the photodegradation of methylene blue (MB), indicating that they are indeed a promising photocatalytic semiconductor. The antibacterial properties of ZnO nanopowders were investigated by their bactericidal activity against four bacterial strains.« less

Chitosan-collagen scaffolds with nano/microfibrous architecture for skin tissue engineering.

PubMed

Sarkar, Soumi Dey; Farrugia, Brooke L; Dargaville, Tim R; Dhara, Santanu

2013-12-01

In this study, a hierarchical nano/microfibrous chitosan/collagen scaffold that approximates structural and functional attributes of native extracellular matrix has been developed for applicability in skin tissue engineering. Scaffolds were produced by electrospinning of chitosan followed by imbibing of collagen solution, freeze-drying, and subsequent cross-linking of two polymers. Scanning electron microscopy showed formation of layered scaffolds with nano/microfibrous architechture. Physicochemical properties of scaffolds including tensile strength, swelling behavior, and biodegradability were found satisfactory for intended application. 3T3 fibroblasts and HaCaT keratinocytes showed good in vitro cellular response on scaffolds thereby indicating the matrices, cytocompatible nature. Scaffolds tested in an ex vivo human skin equivalent wound model, as a preliminary alternative to animal testing, showed keratinocyte migration and wound re-epithelization-a prerequisite for healing and regeneration. Taken together, the herein proposed chitosan/collagen scaffold, shows good potential for skin tissue engineering. Copyright © 2013 Wiley Periodicals, Inc., a Wiley Company.

Reliability and validity of a Chinese version of the Diagnostic Interview for Borderlines-Revised.

PubMed

Wang, Lanlan; Yuan, Chenmei; Qiu, Jianying; Gunderson, John; Zhang, Min; Jiang, Kaida; Leung, Freedom; Zhong, Jie; Xiao, Zeping

2014-09-01

Borderline personality disorder (BPD) is the most studied of the axis II disorders. One of the most widely used diagnostic instruments is the Diagnostic Interview for Borderline Patients-Revised (DIB-R). The aim of this study was to test the reliability and validity of DIB-R for use in the Chinese culture. The reliability and validity of the DIB-R Chinese version were assessed in a sample of 236 outpatients with a probable BPD diagnosis. The Structured Clinical Interview for DSM-IV Personality Disorders (SCID-II) was used as a standard. Test-retest reliability was tested six months later with 20 patients, and inter-rater reliability was tested on 32 patients. The Chinese version of the DIB-R showed good internal global consistency (Cronbach's α of 0.916), good test-retest reliability (Pearson correlation of 0.704), good inter-rater reliability (intra-class correlation coefficient of 0.892 and kappa of 0.861). When compared with the DSM-IV diagnosis as measured by the SCID-II, the DIB-R showed relatively good sensitivity (0.768) and specificity (0.891) at the cutoff of 7, moderate diagnostic convergence (kappa of 0.631), as well as good discriminating validity. The Chinese version of the DIB-R has good psychometric properties, which renders it a valuable method for examining the presence, the severity, and component phenotypes of BPD in Chinese samples. © 2013 Wiley Publishing Asia Pty Ltd.

Synthesis, Antitumor Activity, and Mechanism of Action of 6-Acrylic Phenethyl Ester-2-pyranone Derivatives

PubMed Central

Fang, Sai; Chen, Lei; Yu, Miao; Cheng, Bao; Lin, Yongsheng; Morris-Natschke, Susan L.; Lee, Kuo-Hsiung; Gu, Qiong; Xu, Jun

2015-01-01

Based on the scaffolds of caffeic acid phenethyl ester (CAPE) as well as bioactive lactone-containing compounds, 6-acrylic phenethyl ester-2-pyranone derivatives were synthesized and evaluated against five tumor cell lines (HeLa, C6, MCF-7, A549, and HSC-2). Most of the new derivatives exhibited moderate to potent cytotoxic activity. Moreover, HeLa cell lines showed higher sensitivity to these compounds. Particularly, compound 5o showed potent cytotoxic activity (IC50 = 0.50 – 3.45 μM) against the five cell lines. Further investigation on the mechanism of action showed that 5o induced apoptosis, arrested the cell cycle at G2/M phases in HeLa cells, and inhibited migration through disruption of the actin cytoskeleton. In addition, ADME properties were also calculated in silico, and compound 5o showed good ADMET properties with good absorption, low hepatotoxicity, and good solubility, and thus, could easily be bound to carrier proteins, without inhibition of CYP2D6. A structure-activity relationship (SAR) analysis indicated that compounds with ortho-substitution on the benzene ring exhibited obviously increased cytotoxic potency. This study indicated that compound 5o is a promising compound as an antitumor agent. PMID:25800703

KC-135 wing and winglet flight pressure distributions, loads, and wing deflection results with some wind tunnel comparisons

NASA Technical Reports Server (NTRS)

Montoya, L. C.; Jacobs, P.; Flechner, S.; Sims, R.

1982-01-01

A full-scale winglet flight test on a KC-135 airplane with an upper winglet was conducted. Data were taken at Mach numbers from 0.70 to 0.82 at altitudes from 34,000 feet to 39,000 feet at stabilized flight conditions for wing/winglet configurations of basic wing tip, 15/-4 deg, 15/-2 deg, and 0/-4 deg winglet cant/incidence. An analysis of selected pressure distribution and data showed that with the basic wing tip, the flight and wind tunnel wing pressure distribution data showed good agreement. With winglets installed, the effects on the wing pressure distribution were mainly near the tip. Also, the flight and wind tunnel winglet pressure distributions had some significant differences primarily due to the oilcanning in flight. However, in general, the agreement was good. For the winglet cant and incidence configuration presented, the incidence had the largest effect on the winglet pressure distributions. The incremental flight wing deflection data showed that the semispan wind tunnel model did a reasonable job of simulating the aeroelastic effects at the wing tip. The flight loads data showed good agreement with predictions at the design point and also substantiated the predicted structural penalty (load increase) of the 15 deg cant/-2 deg incidence winglet configuration.

[Adaptation and psychometric proprieties study for the Portuguese version of the Adolescent Coping Scale - Escala de Coping para Adolescentes].

PubMed

Guerreiro, Diogo Frasquilho; Cruz, Diana; Figueira, Maria Luísa; Sampaio, Daniel

2014-01-01

Coping is a psychological process that prompts the individual to adapt to stressful situations. The Adolescent Coping Scale is a widely used research and clinical tool. This study aimed to develop a Portuguese version of the Adolescent Coping Scale and to analyze the strategies and coping styles of young people in our sample. An anonymous questionnaire comprising the Adolescent Coping Scale was submitted and replied by 1 713 students (56% female, from 12 to 20 years, average age 16) The validity study of the scale included: principal component and reliability analysis; confirmatory analysis using structural equation modelling Subsequently, a gender comparison of both the strategies and the coping styles was conducted through independent samples t tests. The final structure of the Adolescent Coping Scale adaptation retained 70 items assessing 16 coping strategies grouped into three major styles. The scales showed good internal consistency (Cronbach alpha values between 0.63. and 0.86, with the exception of one dimension that as shown a value of 0.55) and the confirmatory model showed a good fit (goodness of fit index values between 0.94 e 0.96). Two coping strategies were eliminated on statistical grounds (insufficient saturations of items in the corresponding dimensions). We found that the style of coping focused on problem solving is the most used by youths from our sample, in both sexes. Females had higher mean values in non-productive coping style and reference to others. This adapted version has high similarity with the original scale, with expectable minor changes, given that coping is influenced by cultural, geographical and socio-economic variables. The present study represents an important part of the validation protocol Portuguese Adolescent Coping Scale, including its linguistic adaptation and its internal consistency and factor structure studies.

Validation of a Spanish-language version of the ADHD Rating Scale IV in a Spanish sample.

PubMed

Vallejo-Valdivielso, M; Soutullo, C A; de Castro-Manglano, P; Marín-Méndez, J J; Díez-Suárez, A

2017-07-14

The purpose of this study is to validate a Spanish-language version of the 18-item ADHD Rating Scale-IV (ADHD-RS-IV.es) in a Spanish sample. From a total sample of 652 children and adolescents aged 6 to 17 years (mean age was 11.14±3.27), we included 518 who met the DSM-IV-TR criteria for ADHD and 134 healthy controls. To evaluate the factorial structure, validity, and reliability of the scale, we performed a confirmatory factor analysis (CFA) using structural equation modelling on a polychoric correlation matrix and maximum likelihood estimation. The scale's discriminant validity and predictive value were estimated using ROC (receiver operating characteristics) curve analysis. Both the full scale and the subscales of the Spanish-language version of the ADHD-RS-IV showed good internal consistency. Cronbach's alpha was 0.94 for the full scale and ≥ 0.90 for the subscales, and ordinal alpha was 0.95 and ≥ 0.90, respectively. CFA showed that a two-factor model (inattention and hyperactivity/impulsivity) provided the best fit for the data. ADHD-RS-IV.es offered good discriminant ability to distinguish between patients with ADHD and controls (AUC=0.97). The two-factor structure of the Spanish-language version of the ADHD-RS-IV (ADHD-RS-IV.es) is consistent with those of the DSM-IV-TR and DSM-5 as well as with the model proposed by the author of the original scale. Furthermore, it has good discriminant ability. ADHD-RS-IV.es is therefore a valid and reliable tool for determining presence and severity of ADHD symptoms in the Spanish population. Copyright © 2017 Sociedad Española de Neurología. Publicado por Elsevier España, S.L.U. All rights reserved.

The structure of epitaxial V2O3 films and their surfaces: A medium energy ion scattering study

NASA Astrophysics Data System (ADS)

Window, A. J.; Hentz, A.; Sheppard, D. C.; Parkinson, G. S.; Woodruff, D. P.; Unterberger, W.; Noakes, T. C. Q.; Bailey, P.; Ganduglia-Pirovano, M. V.; Sauer, J.

2012-11-01

Medium energy ion scattering, using 100 keV H+ incident ions, has been used to investigate the growth of epitaxial films, up to thicknesses of ~ 200 Å, of V2O3 on both Pd(111) and Au(111). Scattered-ion energy spectra provide a measure of the average film thickness and the variations in this thickness, and show that, with suitable annealing, the crystalline quality is good. Plots of the scattering yield as a function of scattering angle, so-called blocking curves, have been measured for two different incidence directions and have been used to determine the surface structure. Specifically, scattering simulations for a range of different model structures show poor agreement with experiment for half-metal (….V'O3V) and vanadyl (….V'O3V=O) terminations, with and without surface interlayer relaxations. However, good agreement with experiment is found for the modified oxygen-termination structure, first proposed by Kresse et al., in which a subsurface V half-metal layer is moved up into the outermost V buckled metal layer to produce a VO2 overlayer on the underlying V2O3, with an associated layer structure of ….O3VV''V 'O3. This result is consistent with the predictions of thermodynamic equilibrium at the surface under the surface preparation conditions, but is at variance with the conclusions of earlier studies of this system that have favoured the vanadyl termination. The results of these previous studies are re-evaluated in the light of the new result.

Improvement of side-effects and treatment on the experimental colitis in mice of a resin microcapsule-loading hydrocortisone sodium succinate.

PubMed

Dong, Kai; Zhang, Hefeng; Yan, Yan; Sun, Jinyao; Dong, Yalin; Wang, Ke; Zhang, Lu; Shi, Xianpeng; Xing, Jianfeng

2017-03-01

Extensive or long-time use of corticosteroids often causes many toxic side-effects. The ion exchange resins and the coating material, Eudragit, can be used in combination to form a new oral delivery system to deliver corticosteroids. The resin microcapsule (DRM) composed by Amberlite 717 and Eudragit S100 was used to target hydrocortisone (HC) to the colon in order to improve its treatment effect on ulcerative colitis (UC) and reduce its toxic side-effects. Hydrocortisone sodium succinate (HSS) was sequentially encapsulated in Amberlite 717 and Eudragit S100 to prepare the HSS-loaded resin microcapsule (HSS-DRM). The scanning electron microscopy (SEM) was employed to investigate the morphology and structure of HSS-DRM. The in vitro release and in vivo studies of pharmacokinetics and intestinal drug residues in rat were used to study the colon-targeting of HSS-DRM. The mouse induced by 2,4,6-trinitrobenzenesulfonic acid was used to study the treatment of HSS-DRM on experimental colitis. SEM study showed good morphology and structure of HSS-DRM. In the in vitro release study, > 80% of HSS was released in the colon environment (pH 7.4). The in vivo studies showed good colon-targeting of HSS-DRM (T max  = 0.97 h, C max  = 118.28 µg/mL of HSS; T max  = 2.16 h, C max  = 64.47 µg/mL of HSS-DRM). Moreover, the HSS-DRM could reduce adverse reactions induced by HSS and had good therapeutic effects on the experimental colitis. The resin microcapsule system has good colon-targeting and can be used in the development of colon-targeting preparations.

3-D velocity structure model for long-period ground motion simulation of the hypothetical Nankai Earthquake

NASA Astrophysics Data System (ADS)

Kagawa, T.; Petukhin, A.; Koketsu, K.; Miyake, H.; Murotani, S.; Tsurugi, M.

2010-12-01

Three dimensional velocity structure model of southwest Japan is provided to simulate long-period ground motions due to the hypothetical subduction earthquakes. The model is constructed from numerous physical explorations conducted in land and offshore areas and observational study of natural earthquakes. Any available information is involved to explain crustal structure and sedimentary structure. Figure 1 shows an example of cross section with P wave velocities. The model has been revised through numbers of simulations of small to middle earthquakes as to have good agreement with observed arrival times, amplitudes, and also waveforms including surface waves. Figure 2 shows a comparison between Observed (dash line) and simulated (solid line) waveforms. Low velocity layers have added on seismological basement to reproduce observed records. The thickness of the layer has been adjusted through iterative analysis. The final result is found to have good agreement with the results from other physical explorations; e.g. gravity anomaly. We are planning to make long-period (about 2 to 10 sec or longer) simulations of ground motion due to the hypothetical Nankai Earthquake with the 3-D velocity structure model. As the first step, we will simulate the observed ground motions of the latest event occurred in 1946 to check the source model and newly developed velocity structure model. This project is partly supported by Integrated Research Project for Long-Period Ground Motion Hazard Maps by Ministry of Education, Culture, Sports, Science and Technology (MEXT). The ground motion data used in this study were provided by National Research Institute for Earth Science and Disaster Prevention Disaster (NIED). Figure 1 An example of cross section with P wave velocities Figure 2 Observed (dash line) and simulated (solid line) waveforms due to a small earthquake

Influence of sputtering power on structural and magnetic properties of as-deposited, annealed and ERTA Co2FeSi films: A comparative study

NASA Astrophysics Data System (ADS)

Saravanan, L.; Raja, M. Manivel; Prabhu, D.; Therese, H. A.

2018-02-01

We report the effect of sputtering power (200 W - 350 W) on the structural, topographical and magnetic properties of Co2FeSi (CFS) films deposited at ambient temperatures as compared to the films which were either annealed at 300 °C or were subjected to Electron beam Rapid Thermal Annealed (ERTA) treatment. The structural and morphological analyses reveal changes in their crystalline phases and particle sizes. All the as-deposited and annealed CFS films showed A2 phase crystal structure. Whereas the CFS film sputtered at 350 W followed by ERTA displayed the fully ordered L21 structure. The particles are spherical in shape and their sizes increased gradually with increase in the sputtering power of the as-deposited and annealed CFS films. However, ERTA CFS films had spherical as well as columnar (elongated) shaped grains and their grain sizes increased nonlinearly with sputtering power. M-H studies on as-deposited, annealed and ERTA CFS films show ferromagnetic responses. The comparatively stronger ferromagnetic response was observed for the ERTA samples with low saturation field which depends on the enrichment of fine crystallites in these films. This indicates that, apart from higher sputtering powers used for deposition of CFS films, ERTA process plays a significant role in the enhancement of their magnetic responses. 350 W ERTA film has the considerable saturation magnetization (∼816 emu/cc), coercivity (∼527 Oe) and a good squareness values at 100 K than at 300 K, which could originate from the spin wave excitation effect. Further, the optimized parameters to achieve a CFS film with good structural and magnetic properties are discussed from the perspective of spintronics.

Correlating Structural Order with Structural Rearrangement in Dusty Plasma Liquids: Can Structural Rearrangement be Predicted by Static Structural Information?

NASA Astrophysics Data System (ADS)

Su, Yen-Shuo; Liu, Yu-Hsuan; I, Lin

2012-11-01

Whether the static microstructural order information is strongly correlated with the subsequent structural rearrangement (SR) and their predicting power for SR are investigated experimentally in the quenched dusty plasma liquid with microheterogeneities. The poor local structural order is found to be a good alarm to identify the soft spot and predict the short term SR. For the site with good structural order, the persistent time for sustaining the structural memory until SR has a large mean value but a broad distribution. The deviation of the local structural order from that averaged over nearest neighbors serves as a good second alarm to further sort out the short time SR sites. It has the similar sorting power to that using the temporal fluctuation of the local structural order over a small time interval.

Structural parameterization and functional prediction of antigenic polypeptome sequences with biological activity through quantitative sequence-activity models (QSAM) by molecular electronegativity edge-distance vector (VMED).

PubMed

Li, ZhiLiang; Wu, ShiRong; Chen, ZeCong; Ye, Nancy; Yang, ShengXi; Liao, ChunYang; Zhang, MengJun; Yang, Li; Mei, Hu; Yang, Yan; Zhao, Na; Zhou, Yuan; Zhou, Ping; Xiong, Qing; Xu, Hong; Liu, ShuShen; Ling, ZiHua; Chen, Gang; Li, GenRong

2007-10-01

Only from the primary structures of peptides, a new set of descriptors called the molecular electronegativity edge-distance vector (VMED) was proposed and applied to describing and characterizing the molecular structures of oligopeptides and polypeptides, based on the electronegativity of each atom or electronic charge index (ECI) of atomic clusters and the bonding distance between atom-pairs. Here, the molecular structures of antigenic polypeptides were well expressed in order to propose the automated technique for the computerized identification of helper T lymphocyte (Th) epitopes. Furthermore, a modified MED vector was proposed from the primary structures of polypeptides, based on the ECI and the relative bonding distance of the fundamental skeleton groups. The side-chains of each amino acid were here treated as a pseudo-atom. The developed VMED was easy to calculate and able to work. Some quantitative model was established for 28 immunogenic or antigenic polypeptides (AGPP) with 14 (1-14) A(d) and 14 other restricted activities assigned as "1"(+) and "0"(-), respectively. The latter comprised 6 A(b)(15-20), 3 A(k)(21-23), 2 E(k)(24-26), 2 H-2(k)(27 and 28) restricted sequences. Good results were obtained with 90% correct classification (only 2 wrong ones for 20 training samples) and 100% correct prediction (none wrong for 8 testing samples); while contrastively 100% correct classification (none wrong for 20 training samples) and 88% correct classification (1 wrong for 8 testing samples). Both stochastic samplings and cross validations were performed to demonstrate good performance. The described method may also be suitable for estimation and prediction of classes I and II for major histocompatibility antigen (MHC) epitope of human. It will be useful in immune identification and recognition of proteins and genes and in the design and development of subunit vaccines. Several quantitative structure activity relationship (QSAR) models were developed for various oligopeptides and polypeptides including 58 dipeptides and 31 pentapeptides with angiotensin converting enzyme (ACE) inhibition by multiple linear regression (MLR) method. In order to explain the ability to characterize molecular structure of polypeptides, a molecular modeling investigation on QSAR was performed for functional prediction of polypeptide sequences with antigenic activity and heptapeptide sequences with tachykinin activity through quantitative sequence-activity models (QSAMs) by the molecular electronegativity edge-distance vector (VMED). The results showed that VMED exhibited both excellent structural selectivity and good activity prediction. Moreover, the results showed that VMED behaved quite well for both QSAR and QSAM of poly-and oligopeptides, which exhibited both good estimation ability and prediction power, equal to or better than those reported in the previous references. Finally, a preliminary conclusion was drawn: both classical and modified MED vectors were very useful structural descriptors. Some suggestions were proposed for further studies on QSAR/QSAM of proteins in various fields.

Design and analysis of coplanar waveguide triple-band antenna based on defected ground structure

NASA Astrophysics Data System (ADS)

Lv, Hong; Chen, Wanli; Xia, Xinsheng; Qi, Peng; Sun, Quanling

2017-11-01

A kind of coplanar waveguide triple-band antenna based on defected ground structure is proposed, which has novel structure. Three batches with different frequency band are constructed by utilizing line combination, overlapping, and symmetry method. Stop band signals among three frequency bands are effectively suppressed by slots with different structures. More satisfactory impedance matching is realized by means of changing slot structure and improving return-loss. The presented antenna can operates simultaneously in various systems such as 3G / 4G wireless communication, Bluetooth, Worldwide Interoperability for Microwave Access, Wireless LAN. Test results show that the antenna has good radiation and gain in its working frequency band, and that it has great application potentials.

Porous Nb-Ti-Ta alloy scaffolds for bone tissue engineering: Fabrication, mechanical properties and in vitro/vivo biocompatibility.

PubMed

Liu, Jue; Ruan, Jianming; Chang, Lin; Yang, Hailin; Ruan, Wei

2017-09-01

Porous Nb-Ti-Ta (at.%) alloys with the pore size of 100-600μm and the porosity of 50%-80% were fabricated by the combination of the sponge impregnation technique and sintering method. The results revealed that the pores were well connected with three-dimensional (3D) network structure, which showed morphological similarity to the anisotropic porous structure of human bones. The results also showed that the alloys could provide the compressive Young's modulus of 0.11±0.01GPa to 2.08±0.09GPa and the strength of 17.45±2.76MPa to 121.67±1.76MPa at different level of porosity, indicating that the mechanical properties of the alloys are similar to those of human bones. Pore structure on the compressive properties was also discussed on the basis of the deformation mode. The relationship between compressive properties and porosity was well consistent with the Gibson-Ashby model. The mechanical properties could be tailored to match different requirements of the human bones. Moreover, the alloys had good biocompatibility due to the porous structure with higher surface, which were suitable for apatite formation and cell adhesion. In conclusion, the porous Nb-Ti-Ta alloy is potentially useful in the hard tissue implants for the appropriate mechanical properties as well as the good biocompatible properties. Copyright © 2017. Published by Elsevier B.V.

Mining the protein data bank with CReF to predict approximate 3-D structures of polypeptides.

PubMed

Dorn, Márcio; de Souza, Osmar Norberto

2010-01-01

n this paper we describe CReF, a Central Residue Fragment-based method to predict approximate 3-D structures of polypeptides by mining the Protein Data Bank (PDB). The approximate predicted structures are good enough to be used as starting conformations in refinement procedures employing state-of-the-art molecular mechanics methods such as molecular dynamics simulations. CReF is very fast and we illustrate its efficacy in three case studies of polypeptides whose sizes vary from 34 to 70 amino acids. As indicated by the RMSD values, our initial results show that the predicted structures adopt the expected fold, similar to the experimental ones.

Monitoring stress changes in a concrete bridge with coda wave interferometry.

PubMed

Stähler, Simon Christian; Sens-Schönfelder, Christoph; Niederleithinger, Ernst

2011-04-01

Coda wave interferometry is a recent analysis method now widely used in seismology. It uses the increased sensitivity of multiply scattered elastic waves with long travel-times for monitoring weak changes in a medium. While its application for structural monitoring has been shown to work under laboratory conditions, the usability on a real structure with known material changes had yet to be proven. This article presents experiments on a concrete bridge during construction. The results show that small velocity perturbations induced by a changing stress state in the structure can be determined even under adverse conditions. Theoretical estimations based on the stress calculations by the structural engineers are in good agreement with the measured velocity variations.

A case history of all-age management

Treesearch

Richard M. Godman; Gilbert A. Mattson

1992-01-01

Single-tree selection "works" in sugar maple stands in the Lake States. This system of all-age management has been used for 31 years on the Argonne Experimental Forest. In 1953, researchers found that cutting according to basal area guides is both a convenient and effective way to regulate a stand. Later experience showed that achieving good stand structure...

Structural investigation of a new antimicrobial thiazolidine compound

NASA Astrophysics Data System (ADS)

Cozar, I. B.; Pırnǎu, A.; Vedeanu, N.; Nastasǎ, C.

2013-11-01

Thiazoles and their derivatives have attracted the interest over the last decades because of their varied biological activities: antibacterial, antiviral, antifungal, inflammation or in the treatment of allergies. A new synthesized compound 3-[2-(4-Methyl-2-phenyl-thiazol-5-yl)-2-oxo-ethyl]-thazolidine-2,4-dione was investigated by FT-IR, FT-Raman, 1H, 13C NMR spectroscopies and also by DFT calculations at B3LYP/6-31G(d) level of theory. The very good correlation found between the experimental and theoretical data shows that the optimized molecular structure is very close to reality. Also the NMR spectra show a monomeric behaviour of this compound in solutions.

Structural investigation of a new antimicrobial thiazolidine compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cozar, I. B.; Pîrnău, A.; Vedeanu, N.

2013-11-13

Thiazoles and their derivatives have attracted the interest over the last decades because of their varied biological activities: antibacterial, antiviral, antifungal, inflammation or in the treatment of allergies. A new synthesized compound 3-[2-(4-Methyl-2-phenyl-thiazol-5-yl)-2-oxo-ethyl]-thazolidine-2,4-dione was investigated by FT-IR, FT-Raman, {sup 1}H, {sup 13}C NMR spectroscopies and also by DFT calculations at B3LYP/6-31G(d) level of theory. The very good correlation found between the experimental and theoretical data shows that the optimized molecular structure is very close to reality. Also the NMR spectra show a monomeric behaviour of this compound in solutions.

Structural, optical and photoelectric properties of sprayed CdS thin films

NASA Astrophysics Data System (ADS)

Chandel, Tarun; Dwivedi, Shailendra Kumar; Zaman, M. Burhanuz; Rajaram, P.

2018-05-01

In this study, CdS thin films were grown via a facile spray pyrolysis technique. The crystalline phase, morphological, compositional and optical properties of the CdS thin films have been studied using X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and UV-vis absorption spectroscopy, respectively. XRD patterns show that the grown CdS films crystallized in the hexagonal structure. Scanning electron microscopy (SEM) study shows that the surfaces of the films are smooth and are uniformly covered with nanoparticles. EDAX results reveal that the grown films have good stochiometry. UV-vis spectroscopy shows that the grown films have transparency above 80% over the entire visible region. The photo-electric response of the CdS films grown on glass substrates has been observed.

CHARACTERISTICS OF THERMOLUMINESCENCE LiF:Mg,Cu,Ag NANOPHOSPHOR.

PubMed

Yahyaabadi, A; Torkzadeh, F; Rezaei-Ochbelagh, D

2018-04-23

A nanophosphor of LiF:Mg,Cu,Ag was prepared by planetary ball milling for the first time in the laboratory. The size and shape of the nanophosphor were confirmed by XRD and SEM, which showed that it was cubic in shape and ~53 nm in size. The thermoluminescence (TL) characteristics of this nanophosphor were then investigated. It was found that the optimum annealing condition was 250°C for 10 min. The TL sensitivity of the prepared nanopowder was less than that of its micropowder counterpart and the TL glow curve structure exhibited several peaks. The LiF:Mg,Cu,Ag nanophosphor exhibited a linear response over a range of doses from 1 Gy to ~10 kGy. From this study, it appears that LiF:Mg,Cu,Ag nanophosphor is a good candidate for dosimetry because of its linearity over a range of doses, low tendency to fade, good repeatability and simple glow curve structure.

Independent Controls of Differently-Polarized Reflected Waves by Anisotropic Metasurfaces

PubMed Central

Ma, Hui Feng; Wang, Gui Zhen; Kong, Gu Sheng; Cui, Tie Jun

2015-01-01

We propose a kind of anisotropic planar metasurface, which has capacity to manipulate the orthogonally-polarized electromagnetic waves independently in the reflection mode. The metasurface is composed of orthogonally I-shaped structures and a metal-grounded plane spaced by a dielectric isolator, with the thickness of about 1/15 wavelength. The normally incident linear-polarized waves will be totally reflected by the metal plane, but the reflected phases of x- and y-polarized waves can be controlled independently by the orthogonally I-shaped structures. Based on this principle, we design four functional devices using the anisotropic metasurfaces to realize polarization beam splitting, beam deflection, and linear-to-circular polarization conversion with a deflection angle, respectively. Good performances have been observed from both simulation and measurement results, which show good capacity of the anisotropic metasurfaces to manipulate the x- and y-polarized reflected waves independently. PMID:25873323

Factor structure and reliability of the depression, anxiety and stress scales in a large Portuguese community sample.

PubMed

Vasconcelos-Raposo, José; Fernandes, Helder Miguel; Teixeira, Carla M

2013-01-01

The purpose of the present study was to assess the factor structure and reliability of the Depression, Anxiety and Stress Scales (DASS-21) in a large Portuguese community sample. Participants were 1020 adults (585 women and 435 men), with a mean age of 36.74 (SD = 11.90) years. All scales revealed good reliability, with Cronbach's alpha values between .80 (anxiety) and .84 (depression). The internal consistency of the total score was .92. Confirmatory factor analysis revealed that the best-fitting model (*CFI = .940, *RMSEA = .038) consisted of a latent component of general psychological distress (or negative affectivity) plus orthogonal depression, anxiety and stress factors. The Portuguese version of the DASS-21 showed good psychometric properties (factorial validity and reliability) and thus can be used as a reliable and valid instrument for measuring depression, anxiety and stress symptoms.

Synthesis and Characterization of Novel Anchorlipids for Tethered Bilayer Lipid Membranes.

PubMed

Andersson, Jakob; Knobloch, Jacqueline J; Perkins, Michael V; Holt, Stephen A; Köper, Ingo

2017-05-09

Tethered bilayer lipid membranes are versatile solid-supported model membrane systems. Core to these systems is an anchorlipid that covalently links a lipid bilayer to a support. The molecular structure of these lipids can have a significant impact on the properties of the resulting bilayer. Here, the synthesis of anchorlipids containing ester groups in the tethering part is described. The lipids are used to form bilayer membranes, and the resulting structures are compared with membranes formed using conventional anchorlipids or sparsely tethered membranes. All membranes showed good electrical sealing properties; the disulphide-terminated anchorlipids could be used in a sparsely tethered system without significantly reducing the sealing properties of the lipid bilayers. The sparsely tethered systems also allowed for higher ion transport across the membrane, which is in good correlation with higher hydration of the spacer region as seen by neutron scattering.

[Does the GHQ-12 scoring system affect its factor structure? An exploratory study of Ibero American students].

PubMed

Urzúa, Alfonso; Caqueo-Urízar, Alejandra; Bargsted, Mariana; Irarrázaval, Matías

2015-06-01

This study aimed to evaluate whether the scoring system of the General Health Questionnaire (GHQ-12) alters the instrument's factor structure. The method considered 1,972 university students from nine Ibero American countries. Modeling was performed with structural equations for 1, 2, and 3 latent factors. The mechanism for scoring the questions was analyzed within each type of structure. The results indicate that models with 2 and 3 factors show better goodness-of-fit. In relation to scoring mechanisms, procedure 0-1-1-1 for models with 2 and 3 factors showed the best fit. In conclusion, there appears to be a relationship between the response format and the number of factors identified in the instrument's structure. The model with the best fit was 3-factor 0-1-1-1-formatted, but 0-1-2-3 has acceptable and more stable indicators and provides a better format for two- and three-dimensional models.

Structural, elastic and electronic properties of typical NdMgT4 (T = Co, Ni, Cu) alloys from ab initio calculation

NASA Astrophysics Data System (ADS)

Wang, Na; Zhang, Wei-bing; Tang, Bi-yu; Gao, Hai-Tao; He, En-jie; Wang, Lei

2018-07-01

The crystal structure, elastic and magnetic properties of important ternary Mg-based alloys NdMgT4 (T = Co, Ni, Cu) have been studied using reliable ab initio calculations. Both cohesive energy and charge density difference suggest that three alloys have good structural stability with the order: NdMgCo4 > NdMgNi4 > NdMgCu4. It shows that NdMgCo4 alloy has magnetic moments with the Co atoms being the main contribution, which is also in agreement with the calculated electronic structures. We find that NdMgT4 (T = Co, Ni, Cu) alloys are all ductile materials with bulk-to-shear modulus (B/G) values higher than 1.75. The trends of calculated values for the shear moduli Cs and C44 are consistent with that of shear modulus G and young's modulus E, proving that NdMgT4 (T = Co, Ni, Cu) alloys exhibit good plasticity with the trend: NdMgNi4 > NdMgCu4 > NdMgCo4. These calculated results give the basis guidance for the design of rare earth-magnesium-transition metal (R-Mg-T) alloys with improved mechanical properties.

Studies on questions of design and construction of chain scraper conveyors. [mining operations

NASA Technical Reports Server (NTRS)

Guder, H.

1980-01-01

The basic behavior of mining crushed goods in chain scraper conveyors was examined using a special test stand. The characteristics resistance lines of the upper end-piece were determined for conveyor idle as a function of the determinative crushed good characteristics (granular structure, moisture content, type of goods) on the size of the conveyor load, on the conveyor construction and on the stopped time of the conveyor. Crushed goods with a narrow granular profile and sphere-like grains caused about 35% greater resistance than fine coal and raw coal with broad granular profile. For goods containing water more than 10% by weight, the solids friction retreated in favor of flow friction. The coefficient of resistance decreased considerably in the range of lower speeds and then increased with increasing conveyor speed. The conveyance of sandstone ore required about 280% greater specific drive than the conveyance of raw coal. Resistance coefficients for coal and raw coal showed no dependence on the design of the conveyor. Start-up of loaded conveyors after longer stop times was simulated and the specific break-loose force was determined.

Single Layer Broadband Anti-Reflective Coatings for Plastic Substrates Produced by Full Wafer and Roll-to-Roll Step-and-Flash Nano-Imprint Lithography

PubMed Central

Burghoorn, Marieke; Roosen-Melsen, Dorrit; de Riet, Joris; Sabik, Sami; Vroon, Zeger; Yakimets, Iryna; Buskens, Pascal

2013-01-01

Anti-reflective coatings (ARCs) are used to lower the reflection of light on the surface of a substrate. Here, we demonstrate that the two main drawbacks of moth eye-structured ARCs—i.e., the lack of suitable coating materials and a process for large area, high volume applications—can be largely eliminated, paving the way for cost-efficient and large-scale production of durable moth eye-structured ARCs on polymer substrates. We prepared moth eye coatings on polymethylmethacrylate (PMMA) and polycarbonate using wafer-by-wafer step-and-flash nano-imprint lithography (NIL). The reduction in reflection in the visible field achieved with these coatings was 3.5% and 4.0%, respectively. The adhesion of the coating to both substrates was good. The moth eye coating on PMMA demonstrated good performance in three prototypical accelerated ageing tests. The pencil hardness of the moth eye coatings on both substrates was <4B, which is less than required for most applications and needs further optimization. Additionally, we developed a roll-to-roll UV NIL pilot scale process and produced moth eye coatings on polyethylene terephthalate (PET) at line speeds up to two meters per minute. The resulting coatings showed a good replication of the moth eye structures and, consequently, a lowering in reflection of the coated PET of 3.0%. PMID:28788301

A series of 2, 4, 5-trisubstituted oxazole: Synthesis, characterization and DFT modelling

NASA Astrophysics Data System (ADS)

Kadam, Vinay S.; Shaikh, Saminaparwin G.; Patel, Arun L.

2016-06-01

A new series of 2,4,5-trisubstituted oxazole were synthesized with good yields using simple methodology. All the compounds were thoroughly characterized by IR, NMR (1H and 13C) and mass spectrometry and structures of 2-(4-butyloxyphenyl)-4,5-dimethyloxazole (5b) and 4,5-dimethyl-2-(4-(octyloxy)phenyl)oxazole(5e) were unambiguously determined by X-ray crystallography. Evidently, the crystal structures of these compounds showed C-H⋯N and C-H⋯O intermolecular interactions. The electronic structures of these compounds were also studied by DFT at B3LYP/6-311G ++ level of theory.

Reconstruction of fiber grating period profiles by use of Wigner-Ville distributions and spectrograms.

PubMed

Azaña, J; Muriel, M A

2000-12-01

The grating-period profile and length of an arbitrary fiber Bragg grating structure can be reconstructed from the structure's reflection response by use of a time-frequency signal representation based on the well-known Wigner-Ville distribution and spectrogram. We present a detailed description of this synthesis technique. By means of numerical simulations, the technique is tested with several fiber grating structures. In general, our results show good agreement between exact and reconstructed functions. The technique's advantages and limitations are discussed. We propose and demonstrate the application of the proposed synthesis technique to distributed mechanical strain or temperature sensing.

Relative Displacement Method for Track-Structure Interaction

PubMed Central

Ramos, Óscar Ramón; Pantaleón, Marcos J.

2014-01-01

The track-structure interaction effects are usually analysed with conventional FEM programs, where it is difficult to implement the complex track-structure connection behaviour, which is nonlinear, elastic-plastic and depends on the vertical load. The authors developed an alternative analysis method, which they call the relative displacement method. It is based on the calculation of deformation states in single DOF element models that satisfy the boundary conditions. For its solution, an iterative optimisation algorithm is used. This method can be implemented in any programming language or analysis software. A comparison with ABAQUS calculations shows a very good result correlation and compliance with the standard's specifications. PMID:24634610

Occurrence probability of structured motifs in random sequences.

PubMed

Robin, S; Daudin, J-J; Richard, H; Sagot, M-F; Schbath, S

2002-01-01

The problem of extracting from a set of nucleic acid sequences motifs which may have biological function is more and more important. In this paper, we are interested in particular motifs that may be implicated in the transcription process. These motifs, called structured motifs, are composed of two ordered parts separated by a variable distance and allowing for substitutions. In order to assess their statistical significance, we propose approximations of the probability of occurrences of such a structured motif in a given sequence. An application of our method to evaluate candidate promoters in E. coli and B. subtilis is presented. Simulations show the goodness of the approximations.

Electrochemical Sensing, Photocatalytic and Biological Activities of ZnO Nanoparticles: Synthesis via Green Chemistry Route

NASA Astrophysics Data System (ADS)

Yadav, L. S. Reddy; Archana, B.; Lingaraju, K.; Kavitha, C.; Suresh, D.; Nagabhushana, H.; Nagaraju, G.

2016-05-01

In this paper, we have successfully synthesized ZnO nanoparticles (Nps) via solution combustion method using sugarcane juice as the novel fuel. The structure and morphology of the synthesized ZnO Nps have been analyzed using various analytical tools. The synthesized ZnO Nps exhibit excellent photocatalytic activity for the degradation of methylene blue dye, indicating that the ZnO Nps are potential photocatalytic semiconductor materials. The synthesized ZnO Nps also show good electrochemical sensing of dopamine. ZnO Nps exhibit significant bactericidal activity against Klebsiella aerogenes, Pseudomonas aeruginosa, Eschesichia coli and Staphylococcus aureus using agar well diffusion method. Furthermore, the ZnO Nps show good antioxidant activity by potentially scavenging 1-diphenyl-2-picrylhydrazyl (DPPH) radicals. The above studies clearly demonstrate versatile applications of ZnO synthesized by simple eco-friendly route.

The resonant radio-frequency magnetic probe tuned by coaxial cable.

PubMed

Sun, B; Huo, W G; Ding, Z F

2012-08-01

In this paper, the resonant rf magnetic probe is upgraded by replacing the rotary capacitor in the old version with the series-connected coaxial cable. The numerical calculation and the measurement with the prototype probe show that the rf magnetic probe can achieve resonance at a middle length of the series-connected coaxial cable. The good electrical symmetry of the new rf magnetic probe is ensured by both the identity of series-connected coaxial cables and the new structure of the primary winding. Practical measurements conduced on an rf inductively coupled plasma source demonstrate that performances of the new rf magnetic probe are good.

Low-loss optical waveguides in β-BBO crystal fabricated by femtosecond-laser writing

NASA Astrophysics Data System (ADS)

Li, Ziqi; Cheng, Chen; Romero, Carolina; Lu, Qingming; Vázquez de Aldana, Javier Rodríguez; Chen, Feng

2017-11-01

We report on the fabrication and characterization of β-BBO depressed cladding waveguides fabricated by femtosecond-laser writing with no significant changes in the waveguide lattice microstructure. The waveguiding properties and the propagation losses of the cladding structures are investigated, showing good transmission properties at wavelengths of 400 and 800 nm along TM polarization. The minimum propagation losses are measured to be as low as 0.19 dB/cm at wavelength of 800 nm. The well-preserved waveguide lattice microstructure and good guiding performances with low propagation losses suggest the potential applications of the cladding waveguides in β-BBO crystal as novel integrated photonic devices.

[Synthesis, solubility, lipids-lowering and liver-protection activities of sulfonated formononetin].

PubMed

Wang, Qiu-ya; Meng, Qing-hua; Zhang, Zun-ting; Tian, Zhen-jun; Liu, Hui

2009-04-01

A water-soluble compound, sodium formononetin-3'-sulfonate with good lipid-lowering and liver-protection activities was synthesized. It was synthesized by sulfonation reaction, and its structure was characterized by IR, NMR and elemental analyses. The solubility of sodium formononetin-3'-sulfonate in water and n-octanol/water partition coefficient were determined by UV spectrophotometry. The lipid-lowering and liver-protection activities of sodium formononetin-3'-sulfonate were tested by using rat's high fat model induce by feeding with high fat food. The results showed that sodium formononetin-3'-sulfonate not only had favorable water, solubility but also had good lipid-lowering and liver-protection activities.

Synthesis, molecular docking, antimycobacterial and antimicrobial evaluation of new pyrrolo[3,2-c]pyridine Mannich bases.

PubMed

Jose, Gilish; Suresha Kumara, Tholappanavara H; Sowmya, Haliwana B V; Sriram, Dharmarajan; Guru Row, Tayur N; Hosamani, Amar A; More, Sunil S; Janardhan, Bhavya; Harish, B G; Telkar, Sandeep; Ravikumar, Yalegara Siddappa

2017-05-05

In this report, we describe the synthesis and biological evaluation of a new series of pyrrolo[3,2-c]pyridine Mannich bases (7a-v). The Mannich bases were obtained in good yields by one-pot three component condensation of pyrrolo[3,2-c]pyridine scaffold (6a-c) with secondary amines and excess of formaldehyde solution in AcOH. The chemical structures of the compounds were characterized by 1 H NMR, 13 C NMR, LC/MS and elemental analysis. Single crystal X-ray diffraction has been recorded for compound 7k ([C 23 H 29 ClN 4 ] +2 , H 2 O). The in vitro antimicrobial activities of the compounds were evaluated against various bacterial and fungal strains using Agar diffusion method and Broth micro dilution method. Compounds 7e, 7f, 7r, 7t, and 7u were showed good Gram-positive antibacterial activity against S. aureus, B. flexus, C. sporogenes and S. mutans. Furthermore, in vitro antimycobacterial activity was evaluated against Mycobacterium tuberculosis H37Rv (ATCC 27294) using MABA. Compounds 7r, 7t, and 7u were showed good antitubercular activity against Mtb (MIC ≥6.25 μg/mL). Among the tested compounds, 1-((4-chloro-2-(cyclohexylmethyl)-1H-pyrrolo[3,2-c]pyridin-3-yl)methyl)piperidine-3-carboxamide (7t) was showed excellent antimycobacterial activity against Mtb (MIC <0.78 μg/mL) and low cytotoxicity against the HEK-293T cell line (SI >25). Molecular docking of the active compounds against glutamate racemase (MurI) and Mtb glutamine synthetase were explained the structure-activity observed in vitro. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Anti-Oxidative and Antibacterial Self-Healing Edible Polyelectrolyte Multilayer Film in Fresh-Cut Fruits.

PubMed

Liu, Xuefan; Han, Wei; Zhu, Yanxi; Xuan, Hongyun; Ren, Jiaoyu; Zhang, Jianhao; Ge, Liqin

2018-04-01

The consumption of fresh-cut fruits is limited because of the oxidation browning and pathogenic bacteria's growth on the fruit surface. Besides, crack of the fresh-keeping film may shorten the preservation time of fruit. In this work, polyelectrolyte multilayer (PEM) film was fabricated by layer-by-layer (LBL) electrostatic deposition method. The film was made by carboxy methylcellulose sodium (CMC) and chitosan (CS). The as-prepared PEM film had good anti-oxidative and antibacterial capability. It inhibited the growth of Gram-negative bacteria and the antibacterial rate was more than 95%. The stratified structure and linear increase of the absorbance in the film verified a linear increase of film thickness. The slight scratched film could self-heal rapidly after the stimulation of water whatever the layer number was. Moreover, the film could heal cracks whose width was far bigger than the thickness. The application of PEM film on fresh-cut apples showed that PEM film had good browning, weight loss and metabolic activity inhibition ability. These results showed that the PEM film is a good candidate as edible film in fresh-cut fruits applications.

Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

NASA Astrophysics Data System (ADS)

Naseem, Saira; Khalid, Muhammad; Tahir, Muhammad Nawaz; Halim, Mohammad A.; Braga, Ataualpa A. C.; Naseer, Muhammad Moazzam; Shafiq, Zahid

2017-09-01

Herein, we present the synthesis of novel xanthene-based hydrazone (1). The chemical structure of 1 was resolved using spectroscopic techniques such as NMR, FT-IR, UV-VIS and X-ray crystallographic approaches. X-ray diffraction analysis shows that the compound (1) crystallizes in triclinic crystal lattice with the Pbar1 space group and diffused to form multi-layered structure due to non-covalent interactions such as intramolecular hydrogen bonding (H.B). In addition to experimental investigation, density functional theory (DFT) calculation with M06-2X/6-31G(d,p) and B3LYP/6-31G(d,p) level of theories was performed on compound (1) to obtain optimized geometry, spectroscopic and electronic properties. DFT optimized geometry shows good agreement with the experimental XRD structure. The hyper conjugative interactions and hydrogen bonding network are responsible for the stability of compound (1) as revealed by natural bond orbital (NBO) calculation. Moreover, hydrogen bonding network in the dimer is confirmed by FT-IR and thermodynamic studies showing excellent agreement with XRD and NBO findings. TD-DFT/UV-VIS analysis provides insight that maximum excitation is found in 1 which shows good agreement with experimental UV-VIS result. The global reactivity parameters are calculated using the energies of frontier molecular orbitals also disclosed that the compound is more stable might be due to hydrogen bonding network. Experimental and molecular docking studies indicated that this compound has anti-bacterial and anti-diabetic properties. The binding affinity of this compound against the multidrug efflux pump subunit AcrB OS=Escherichia coli (strain K12) and Human Pancreatic Alpha-Amylase is -9.2 and -10.00 kcal/mol which are higher than the control drugs. Pi-Pi, Pi-anaion, amide-pi and pi-alkyl bonds play key role in drug-protein complexes.

A simple large-scale synthesis of mesoporous In2O3 for gas sensing applications

NASA Astrophysics Data System (ADS)

Zhang, Su; Song, Peng; Yan, Huihui; Yang, Zhongxi; Wang, Qi

2016-08-01

In this paper, large-scale mesoporous In2O3 nanostructures were synthesized by a facile Lewis acid catalytic the furfural alcohol resin (FAR) template route for the high-yield. Their morphology and structure were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), differential thermal and thermogravimetry analysis (DSC-TG) and the Brunauer-Emmett-Teller (BET) approach. The as-obtained mesoporous In2O3 nanostructures possess excellent mesoporous and network structure, which increases the contact area with the gases, it is conducive for adsorption-desorption of gas on the surface of In2O3. The In2O3 particles and pores were both about 15 nm and very uniform. In gas-sensing measurements with target gases, the gas sensor based on mesoporous In2O3 nanostructures showed a good response, short response-recovery time, good selectivity and stability to ethanol. These properties are due to the large specific surface area of mesoporous structure. This synthetic method could use as a new design concept for functional mesoporous nanomaterials and for mass production.

Cooperation dynamics of generalized reciprocity in state-based social dilemmas

NASA Astrophysics Data System (ADS)

Stojkoski, Viktor; Utkovski, Zoran; Basnarkov, Lasko; Kocarev, Ljupco

2018-05-01

We introduce a framework for studying social dilemmas in networked societies where individuals follow a simple state-based behavioral mechanism based on generalized reciprocity, which is rooted in the principle "help anyone if helped by someone." Within this general framework, which applies to a wide range of social dilemmas including, among others, public goods, donation, and snowdrift games, we study the cooperation dynamics on a variety of complex network examples. By interpreting the studied model through the lenses of nonlinear dynamical systems, we show that cooperation through generalized reciprocity always emerges as the unique attractor in which the overall level of cooperation is maximized, while simultaneously exploitation of the participating individuals is prevented. The analysis elucidates the role of the network structure, here captured by a local centrality measure which uniquely quantifies the propensity of the network structure to cooperation by dictating the degree of cooperation displayed both at the microscopic and macroscopic level. We demonstrate the applicability of the analysis on a practical example by considering an interaction structure that couples a donation process with a public goods game.

Self-Substitution and the Temperature Effects on the Electrochemical Performance in the High Voltage Cathode System LiMn 1.5+xNi 0.5-xO 4 (x = 0.1)

DOE PAGES

Xu, Yun; Zhao, Mingyang; Khalid, Syed; ...

2017-05-09

The high voltage cathode material, LiMn 1.6Ni 0.4O 4, was prepared by a polymer-assisted method. The novelty of this paper is the substitution of Ni with Mn, which already exists in the crystal structure instead of other isovalent metal ion dopants which would result in capacity loss. The electrochemical performance testing including stability and rate capability was evaluated. The temperature was found to impose a change on the valence and structure of the cathode materials. Specifically, manganese tends to be reduced at a high temperature of 800 °C and leads to structural changes. The manganese substituted LiMn 1.5Ni 0.5O 4more » (LMN) has proved to be a good candidate material for Li-ion battery cathodes displaying good rate capability and capacity retention. Finally, the cathode materials processed at 550 °C showed a stable performance with negligible capacity loss for 400 cycles.« less

Atom Probe Tomography Analysis of Gallium-Nitride-Based Light-Emitting Diodes

NASA Astrophysics Data System (ADS)

Prosa, Ty J.; Olson, David; Giddings, A. Devin; Clifton, Peter H.; Larson, David J.; Lefebvre, Williams

2014-03-01

Thin-film light-emitting diodes (LEDs) composed of GaN/InxGa1-xN/GaN quantum well (QW) structures are integrated into modern optoelectronic devices because of the tunable InGaN band-gap enabling emission of the full visible spectrum. Atom probe tomography (APT) offers unique capabilities for 3D device characterization including compositional mapping of nano-volumes (>106 nm3) , high detection efficiency (>50%), and good sensitivity. In this study, APT is used to understand the distribution of dopants as well as Al and In alloying agents in a GaN device. Measurements using transmission electron microscopy (TEM) and secondary ion mass spectrometry (SIMS) have also been made to improve the accuracy of the APT analysis by correlating the information content of these complimentary techniques. APT analysis reveals various QW and other optoelectronic structures including a Mg p-GaN layer, an Al-rich electron blocking layer, an In-rich multi-QW region, and an In-based super-lattice structure. The multi-QW composition shows good quantitative agreement with layer thickness and spacing extracted from a high resolution TEM image intensity analysis.

Polyacrylonitrile nanofiber as polar solvent N,N-dimethyl formamide sensor based on quartz crystal microbalance technique

NASA Astrophysics Data System (ADS)

Rianjanu, A.; Julian, T.; Hidayat, S. N.; Suyono, E. A.; Kusumaatmaja, A.; Triyana, K.

2018-04-01

Here, we describe an N,N-dimethyl formamide (DMF) vapour sensor fabricated by coating polyacrylonitrile (PAN) nanofiber structured on quartz crystal microbalance (QCM). The PAN nanofiber sensors with an average diameter of 225 nm to 310 nm were fabricated via electrospinning process with different mass deposition on QCM substrate. The nanostructured of PAN nanofiber offers a high specific surface area that improved the sensing performance of nanofiber sensors. Benefiting from that fine structure, and high polymer-solvent affinity between PAN and DMF, the development of DMF sensors presented good response at ambient temperature. Since there is no chemical reaction between PAN nanofiber and DMF vapour, weak physical interaction such absorption and swelling were responsible for the sensing behavior. The results are indicating that the response of PAN nanofiber sensors has more dependency on the nanofiber structure (specific surface area) rather than its mass deposition. The sensor also showed good stability after a few days sensing. These findings have significant implications for developing DMF vapour sensor based on QCM coated polymer nanofibers.

Waveform inversion for 3-D earth structure using the Direct Solution Method implemented on vector-parallel supercomputer

NASA Astrophysics Data System (ADS)

Hara, Tatsuhiko

2004-08-01

We implement the Direct Solution Method (DSM) on a vector-parallel supercomputer and show that it is possible to significantly improve its computational efficiency through parallel computing. We apply the parallel DSM calculation to waveform inversion of long period (250-500 s) surface wave data for three-dimensional (3-D) S-wave velocity structure in the upper and uppermost lower mantle. We use a spherical harmonic expansion to represent lateral variation with the maximum angular degree 16. We find significant low velocities under south Pacific hot spots in the transition zone. This is consistent with other seismological studies conducted in the Superplume project, which suggests deep roots of these hot spots. We also perform simultaneous waveform inversion for 3-D S-wave velocity and Q structure. Since resolution for Q is not good, we develop a new technique in which power spectra are used as data for inversion. We find good correlation between long wavelength patterns of Vs and Q in the transition zone such as high Vs and high Q under the western Pacific.

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

NASA Astrophysics Data System (ADS)

Ali, Md. Lokman; Rahaman, Md. Zahidur

2018-04-01

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio ν are calculated by using the Voigt-Reuss-Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

Structural and thermal properties of silk fibroin - Silver nanoparticles composite films

NASA Astrophysics Data System (ADS)

Shivananda, C. S.; Rao B, B. Lakshmeesha; Shetty, G. Rajesh; Sangappa, Y.

2018-05-01

In this work, silk fibroin-silver nanoparticles (SF-AgNPs) composite films have been prepared by simple solution casting method. The composite films were examined for structural and thermal properties using X-ray diffraction (XRD), thermogravimatric (TGA) and differential scanning calorimetry (DSC) analysis. The XRD results showed that with the introduction of AgNPs in the silk fibroin matrix the amorphous nature of the silk fibroin decreases with increasing nanoparticles concentration. The silk fibroin films possess good thermal stability with the presence of AgNPs.

Fabrication of self-organized conical microstructures by excimer laser irradiation of cyanoacrylate-carbon nanotube composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu Yuming; Liu Liang; Fan Shoushan

2005-02-07

Self-organized conical microstructures are fabricated by 308 nm XeCl excimer laser irradiation of cyanoacrylate-carbon nanotube composites in air. The morphology of the surface on the composite films is studied, varying the total number and fluence of the applied laser pulses. A simple mechanism of the fabrication based on the evaporation of cyanoacrylate and the burning of carbon nanotubes is proposed. The conical peak structures of cyanoacrylate-carbon nanotube composite films show good field-emission properties. Similar structures are also observed on carbon nanotube arrays.

Pressure induced phase transition and elastic properties of cerium mono-nitride (CeN)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yaduvanshi, Namrata, E-mail: namrata-yaduvanshi@yahoo.com; Singh, Sadhna

2016-05-23

In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mono-nitride. We studied theoretically the structural properties of this compound (CeN) by using the improved interaction potential model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B{sub 1}) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.

A straightforward strategy toward large BN-embedded π-systems: synthesis, structure, and optoelectronic properties of extended BN heterosuperbenzenes.

PubMed

Wang, Xiao-Ye; Zhuang, Fang-Dong; Wang, Rui-Bo; Wang, Xin-Chang; Cao, Xiao-Yu; Wang, Jie-Yu; Pei, Jian

2014-03-12

A straightforward strategy has been used to construct large BN-embedded π-systems simply from azaacenes. BN heterosuperbenzene derivatives, the largest BN heteroaromatics to date, have been synthesized in three steps. The molecules exhibit curved π-surfaces, showing two different conformations which are self-organized into a sandwich structure and further packed into a π-stacking column. The assembled microribbons exhibit good charge transport properties and photoconductivity, representing an important step toward the optoelectronic applications of BN-embedded aromatics.

Vertical coupling and transition energies in multilayer InAs/GaAs quantum-dot structures

NASA Astrophysics Data System (ADS)

Taddei, S.; Colocci, M.; Vinattieri, A.; Bogani, F.; Franchi, S.; Frigeri, P.; Lazzarini, L.; Salviati, G.

2000-10-01

Vertically ordered quantum dots in multilayer InAs/GaAs structures have attracted large interest in recent years for device application as light emitters. Contradictory claims on the dependence of the fundamental transition energy on the interlayer separation and number of dot layers have been reported in the literature. We show that either a blueshift or a redshift of the fundamental transition energy can be observed in different coupling conditions and straightforwardly explained by including strain, indium segregation, and electron-hole Coulomb interaction, in good agreement with experimental results.

Discovery, synthesis, and pharmacological evaluation of spiropiperidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors.

PubMed

Varasi, Mario; Thaler, Florian; Abate, Agnese; Bigogno, Chiara; Boggio, Roberto; Carenzi, Giacomo; Cataudella, Tiziana; Dal Zuffo, Roberto; Fulco, Maria Carmela; Rozio, Marco Giulio; Mai, Antonello; Dondio, Giulio; Minucci, Saverio; Mercurio, Ciro

2011-04-28

New spiro[chromane-2,4'-piperidine] and spiro[benzofuran-2,4'-piperidine] hydroxamic acid derivatives as HDAC inhibitors have been identified by combining privileged structures with a hydroxamic acid moiety as zinc binding group. The compounds were evaluated for their ability to inhibit nuclear extract HDACs and for their in vitro antiproliferative activity on different tumor cell lines. This work resulted in the discovery of spirocycle 30d that shows good oral bioavailability and tumor growth inhibition in an HCT-116 murine xenograft model.

RCWA and FDTD modeling of light emission from internally structured OLEDs.

PubMed

Callens, Michiel Koen; Marsman, Herman; Penninck, Lieven; Peeters, Patrick; de Groot, Harry; ter Meulen, Jan Matthijs; Neyts, Kristiaan

2014-05-05

We report on the fabrication and simulation of a green OLED with an Internal Light Extraction (ILE) layer. The optical behavior of these devices is simulated using both Rigorous Coupled Wave Analysis (RCWA) and Finite Difference Time-Domain (FDTD) methods. Results obtained using these two different techniques show excellent agreement and predict the experimental results with good precision. By verifying the validity of both simulation methods on the internal light extraction structure we pave the way to optimization of ILE layers using either of these methods.

A Study on Flexural Properties of Sandwich Structures with Fiber/Metal Laminate Face Sheets

NASA Astrophysics Data System (ADS)

Dariushi, S.; Sadighi, M.

2013-10-01

In this work, a new family of sandwich structures with fiber metal laminate (FML) faces is investigated. FMLs have benefits over both metal and fiber reinforced composites. To investigate the bending properties of sandwich beams with FML faces and compare with similar sandwich beams with fibrous composite faces, 6 groups of specimen with different layer arrangements were made and tested. Results show that FML faces have good resistance against transverse local loads and minimize stress concentration and local deformations of skin and core under the loading tip. In addition, FML faces have a good integrity even after plateau region of foam cores and prevent from catastrophic failures, which cannot be seen in fibrous composite faces. Also, FML faces are lighter than metal faces and have better connection with foam cores. Sandwich beams with FML faces have a larger elastic region because of simultaneous deformation of top and bottom faces and larger failure strain thanks to good durability of FMLs. A geometrical nonlinear classical theory is used to predict force-deflection behavior. In this model an explicit formula between symmetrical sandwich beams deflections and applied force which can be useful for designers, is derived. Good agreement is obtained between the analytical predictions and experimental results. Also, analytical results are compared with small deformation solution in a parametric study, and the effects of geometric parameters on difference between linear and nonlinear results are discussed.

Isolation and in silico analysis of a novel H+-pyrophosphatase gene orthologue from the halophytic grass Leptochloa fusca

NASA Astrophysics Data System (ADS)

Rauf, Muhammad; Saeed, Nasir A.; Habib, Imran; Ahmed, Moddassir; Shahzad, Khurram; Mansoor, Shahid; Ali, Rashid

2017-02-01

Structure prediction can provide information about function and active sites of protein which helps to design new functional proteins. H+-pyrophosphatase is transmembrane protein involved in establishing proton motive force for active transport of Na+ across membrane by Na+/H+ antiporters. A full length novel H+-pyrophosphatase gene was isolated from halophytic grass Leptochloa fusca using RT-PCR and RACE method. Full length LfVP1 gene sequence of 2292 nucleotides encodes protein of 764 amino acids. DNA and protein sequences were used for characterization using bioinformatics tools. Various important potential sites were predicted by PROSITE webserver. Primary structural analysis showed LfVP1 as stable protein and Grand average hydropathy (GRAVY) indicated that LfVP1 protein has good hydrosolubility. Secondary structure analysis showed that LfVP1 protein sequence contains significant proportion of alpha helix and random coil. Protein membrane topology suggested the presence of 14 transmembrane domains and presence of catalytic domain in TM3. Three dimensional structure from LfVP1 protein sequence also indicated the presence of 14 transmembrane domains and hydrophobicity surface model showed amino acid hydrophobicity. Ramachandran plot showed that 98% amino acid residues were predicted in the favored region.

Psychometric properties of the questionnaire of cognitive and affective empathy in a Portuguese sample.

PubMed

Queirós, Andreia; Fernandes, Eugénia; Reniers, Renate; Sampaio, Adriana; Coutinho, Joana; Seara-Cardoso, Ana

2018-01-01

Empathy is an important concept in psychology and cognitive neuroscience. Despite the controversy around its definition, most researchers would agree that empathy is a multidimensional phenomenon which involves a vicarious experience of another person's affective state and an understanding of another person's affective experience. Self-report measures of empathy constitute an important tool for both research and clinical practice. The main goal of this study was to adapt and study the psychometric properties of the Questionnaire of Cognitive and Affective Empathy (QCAE), a worldwide used measure of empathy, in a Portuguese community sample (N = 562). Confirmatory factor analyses supported the factor structure of the original QCAE. Results show that the Portuguese version of the QCAE has sound psychometric properties, with good structural validity and internal consistency for both scales (i.e., affective and cognitive) and respective subscales of the instrument (i.e., Emotion Contagion, Proximal Responsivity, Peripheral Responsivity, Perspective Taking and Online Simulation). We tested both a five correlated factor structure (Model 1) and a second-order model that postulates the affective and cognitive dimensions (Model 2). Our results show that while both models present acceptable goodness of fit indices, Model 1 performs slightly better. In conclusion, the Portuguese version of the QCAE may prove a useful tool for future cross-cultural assessments of empathy in both research and clinical practice.

Solvothermal synthesis, electromagnetic and electrochemical properties of jellylike cylinder graphene-Mn3O4 composite with highly coupled effect

NASA Astrophysics Data System (ADS)

Long, Yuting; Xie, Junliang; Li, Hong; Liu, Zirui; Xie, Yahong

2017-12-01

Jellylike cylinder graphene-Mn3O4 composite with highly coupled effect was successfully synthesized by a simple solvothermal process. Without using toxic reducing agent and expensive equipment, this method is environmental compatible and suitable for low cost mass production. High capacitance Mn3O4 nanoparticles are homogeneously anchored on excellent conductivity graphene framework and a growth mechanism is hypothesized. Excellent electron conductivity and unique structure of Mn3O4-graphene composite give rise to various applications such as microwave absorber and electrode material. As a microwave absorber, the composite exhibits lowest reflection loss of -14.2 dB in the frequency range of 2-18 GHz. Good microwave absorption performance is due to the structure of the composite where conductive channels form between nano sized Mn3O4 and high conductivity graphene with defects and dangling bonds. As for electrochemical property, Mn3O4-graphene composite with coupled effect shows excellent performance with highest specific capacitance of 246.7 F g-1 in saturated K2SO4 at a scan rate of 5 mV s-1. Good electrochemical property is also attributed to the structure with high utilization of Mn3O4, fast charge carrier transmission, and excellent electronic conductivity. This composite shows a promising application in absorbing materials and electrodes.

Synthesis, crystal structure determination, biological screening and docking studies of N1-substituted derivatives of 2,3-dihydroquinazolin-4(1H)-one as inhibitors of cholinesterases.

PubMed

Sultana, Nargis; Sarfraz, Muhammad; Tanoli, Saba Tahir; Akram, Muhammad Safwan; Sadiq, Abdul; Rashid, Umer; Tariq, Muhammad Ilyas

2017-06-01

Pursuing the strategy of developing potent AChE inhibitors, we attempted to carry out the N 1 -substitution of 2,3-dihydroquinazolin-4(1H)-one core. A set of 32 N-alkylated/benzylated quinazoline derivatives were synthesized, characterized and evaluated for their inhibition against cholinesterases. N-alkylation of the series of the compounds reported previously (N-unsubstituted) resulted in improved activity. All the compounds showed inhibition of both enzymes in the micromolar to submicromolar range. Structure activity relationship (SAR) of the 32 derivatives showed that N-benzylated compounds possess good activity than N-alkylated compounds. N-benzylated compounds 2ad and 2af were found very active with their IC 50 values toward AChE in submicromolar range (0.8µM and 0.6µM respectively). Binding modes of the synthesized compounds were explored by using GOLD (Genetic Optimization for Ligand Docking) suit v5.4.1. Computational predictions of ADMET studies reveal that all the compounds have good pharmacokinetic properties with no AMES toxicity and carcinogenicity. Moreover, all the compounds are predicted to be absorbed in human intestine and also have the ability to cross blood brain barrier. Overall, the synthesized compounds have established a structural foundation for the design of new inhibitors of cholinesterase. Copyright © 2017 Elsevier Inc. All rights reserved.

Antibacterial Effects and Biocompatibility of Titania Nanotubes with Octenidine Dihydrochloride/Poly(lactic-co-glycolic acid).

PubMed

Xu, Zhiqiang; Lai, Yingzhen; Wu, Dong; Huang, Wenxiu; Huang, Sijia; Zhou, Lin; Chen, Jiang

2015-01-01

Titanium (Ti) implants with long-term antibacterial ability and good biocompatibility are highly desirable materials that can be used to prevent implant-associated infections. In this study, titania nanotubes (TNTs) were synthesized on Ti surfaces through electrochemical anodization. Octenidine dihydrochloride (OCT)/poly(lactic-co-glycolic acid) (PLGA) was infiltrated into TNTs using a simple solvent-casting technique. OCT/PLGA-TNTs demonstrated sustained drug release and maintained the characteristic hollow structures of TNTs. TNTs (200 nm in diameter) alone exhibited slight antibacterial effect and good osteogenic activity but also evidently impaired adhesion and proliferation of bone marrow mesenchymal stem cells (BMSCs). OCT/PLGA-TNTs (100 nm in diameter) supported BMSC adhesion and proliferation and showed good osteogenesis-inducing ability. OCT/PLGA-TNTs also exhibited good long-term antibacterial ability within the observation period of 7 d. The synthesized drug carrier with relatively long-term antibacterial ability and enhanced excellent biocompatibility demonstrated significant potential in bone implant applications.

Antibacterial Effects and Biocompatibility of Titania Nanotubes with Octenidine Dihydrochloride/Poly(lactic-co-glycolic acid)

PubMed Central

Xu, Zhiqiang; Lai, Yingzhen; Wu, Dong; Huang, Wenxiu; Huang, Sijia; Zhou, Lin; Chen, Jiang

2015-01-01

Titanium (Ti) implants with long-term antibacterial ability and good biocompatibility are highly desirable materials that can be used to prevent implant-associated infections. In this study, titania nanotubes (TNTs) were synthesized on Ti surfaces through electrochemical anodization. Octenidine dihydrochloride (OCT)/poly(lactic-co-glycolic acid) (PLGA) was infiltrated into TNTs using a simple solvent-casting technique. OCT/PLGA-TNTs demonstrated sustained drug release and maintained the characteristic hollow structures of TNTs. TNTs (200 nm in diameter) alone exhibited slight antibacterial effect and good osteogenic activity but also evidently impaired adhesion and proliferation of bone marrow mesenchymal stem cells (BMSCs). OCT/PLGA-TNTs (100 nm in diameter) supported BMSC adhesion and proliferation and showed good osteogenesis-inducing ability. OCT/PLGA-TNTs also exhibited good long-term antibacterial ability within the observation period of 7 d. The synthesized drug carrier with relatively long-term antibacterial ability and enhanced excellent biocompatibility demonstrated significant potential in bone implant applications. PMID:26090449

Developing a New Instrument for Assessing Acceptance of Change

PubMed Central

Di Fabio, Annamaria; Gori, Alessio

2016-01-01

This article focuses on the usefulness of going beyond the concept of resistance to change and capitalizing on the use of a model that includes positivity and acceptance of change. We first discuss the theoretical background of this new construct in the work and organizational fields and then evaluate the psychometric properties of a new measure for assessing acceptance of change. The results of exploratory factor analysis indicated a factor structure with five principal dimensions; besides confirmatory factor analysis (CFA) goodness of fit indices indicated a good fit of the model to the data. All the dimensions showed good values of internal consistency. The results of the present study indicate that the Acceptance of Change Scale (ACS) is a brief and easily administered instrument with good psychometric properties that can promote the development of clients' strengths and the growth of a sense of Self, thereby helping them choose their own way without losing any opportunities in their lives and their work. PMID:27303356

Surface plasmon resonance sensor for antibiotics detection based on photo-initiated polymerization molecularly imprinted array.

PubMed

Luo, Qiaohui; Yu, Neng; Shi, Chunfei; Wang, Xiaoping; Wu, Jianmin

2016-12-01

A surface plasmon resonance (SPR) sensor combined with nanoscale molecularly imprinted polymer (MIP) film as recognition element was developed for selective detection of the antibiotic ciprofloxacin (CIP). The MIP film on SPR sensor chip was prepared by in situ photo-initiated polymerization method which has the advantages of short polymerization time, controllable thickness and good uniformity. The surface wettability and thickness of MIP film on SPR sensor chip were characterized by static contact angle measurement and stylus profiler. The MIP-SPR sensor exhibited high selectivity, sensitivity and good stability for ciprofloxacin. The imprinting factors of the MIP-SPR sensor to ciprofloxacin and its structural analogue ofloxacin were 2.63 and 3.80, which is much higher than those to azithromycin, dopamine and penicillin. The SPR response had good linear relation with CIP concentration over the range 10 -11 -10 -7 molL -1 . The MIP-SPR sensor also showed good repeatability and stability during cyclic detections. On the basis of the photo-initiated polymerization method, a surface plasmon resonance imaging (SPRi) chip modified with three types of MIP sensing spots was fabricated. The MIPs-SPRi sensor shows different response patterns to ciprofloxacin and azithromycin, revealing the ability to recognize different antibiotic molecules. Copyright © 2016 Elsevier B.V. All rights reserved.

THz radiation from two electron-beams interaction within a bi-grating and a sub-wavelength holes array composite sandwich structure.

PubMed

Zhang, Yaxin; Zhou, Y; Dong, L

2013-09-23

Two electron-beams' interaction in a sandwich structure composed of a bi-grating and a sub-wavelength holes array is suggested to generate THz radiation in this paper. It shows that this system takes advantage of both bi-grating and sub-wavelength holes array structures. The results demonstrate that surface waves on a bi-grating can couple with mimicking surface plasmons of a sub-wavelength holes array so that the wave-coupling is strong and the field intensity is high in this structure. Moreover, compared with the interaction in the bi-grating structure and sub-wavelength holes array structure, respectively, it shows that in this composite system the two electron-beams' interaction is more efficient and the modulation depth and radiation intensity have been enhanced significantly. The modulation depth and efficiency can reach 22% and 4%, respectively, and the starting current density is only 12 A/cm². This radiation system may provide good opportunities for development of multi-electron beam-driven THz radiation sources.

Accuracy and Transferability of Ab Initio Electronic Band Structure Calculations for Doped BiFeO3

NASA Astrophysics Data System (ADS)

Gebhardt, Julian; Rappe, Andrew M.

2017-11-01

BiFeO3 is a multiferroic material and, therefore, highly interesting with respect to future oxide electronics. In order to realize such devices, pn junctions need to be fabricated, which are currently impeded by the lack of successful p-type doping in this material. In order to guide the numerous research efforts in this field, we recently finished a comprehensive computational study, investigating the influence of many dopants onto the electronic structure of BiFeO3. In order to allow for this large scale ab initio study, the computational setup had to be accurate and efficient. Here we discuss the details of this assessment, showing that standard density-functional theory (DFT) yields good structural properties. The obtained electronic structure, however, suffers from well-known shortcomings. By comparing the conventional DFT results for alkali and alkaline-earth metal doping with more accurate hybrid-DFT calculations, we show that, in this case, the problems of standard DFT go beyond a simple systematic error. Conventional DFT shows bad transferability and the more reliable hybrid-DFT has to be chosen for a qualitatively correct prediction of doping induced changes in the electronic structure of BiFeO3.

Transformational Optics

DTIC Science & Technology

2016-12-19

32λ (angular divergence of 1.8°) which is quasi -monochromatic with a full width at half maximum of 70 nm. These experimental results show good...devices; plasmonic TO structures; and tapered waveguide analog TO devices. Of particular relevance is the development of quasi - conformal (QC...the development of quasi -conformal (QC) optimization techniques that lead to more realizable TO designs, appropriate for the shorter wavelengths of

Policy-Making Structures and Their Biases Towards Political Economy and Ecology.

ERIC Educational Resources Information Center

Lauber, Volkmar

The author suggests that the ecology movement in Western Europe has reached the limits of reactive politics and cannot achieve more unless it adopts a different strategy. Surveys and referenda show that the public has an overwhelmingly good opinion of the ecology movement but that few will vote on it in elections. Thus, the movement has had little…

Study of the effect of short ranged ordering on the magnetism in FeCr alloys

NASA Astrophysics Data System (ADS)

Jena, Ambika Prasad; Sanyal, Biplab; Mookerjee, Abhijit

2014-01-01

For the study of magnetism in systems where the local environment plays an important role, we propose a marriage between the Monte Carlo simulation and Zunger's special quasi-random structures. We apply this technique on disordered FeCr alloys and show that our estimates of the transition temperature is in good agreement with earlier experiments.

Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.

PubMed

Zha, Xiaoming; Lamba, Doriano; Zhang, Lili; Lou, Yinghan; Xu, Changxu; Kang, Di; Chen, Li; Xu, Yungen; Zhang, Luyong; De Simone, Angela; Samez, Sarah; Pesaresi, Alessandro; Stojan, Jure; Lopez, Manuela G; Egea, Javier; Andrisano, Vincenza; Bartolini, Manuela

2016-01-14

Twenty-six new tacrine-benzofuran hybrids were designed, synthesized, and evaluated in vitro on key molecular targets for Alzheimer's disease. Most hybrids exhibited good inhibitory activities on cholinesterases and β-amyloid self-aggregation. Selected compounds displayed significant inhibition of human β-secretase-1 (hBACE-1). Among the 26 hybrids, 2e showed the most interesting profile as a subnanomolar selective inhibitor of human acetylcholinesterase (hAChE) (IC50 = 0.86 nM) and a good inhibitor of both β-amyloid aggregation (hAChE- and self-induced, 61.3% and 58.4%, respectively) and hBACE-1 activity (IC50 = 1.35 μM). Kinetic studies showed that 2e acted as a slow, tight-binding, mixed-type inhibitor, while X-ray crystallographic studies highlighted the ability of 2e to induce large-scale structural changes in the active-site gorge of Torpedo californica AChE (TcAChE), with significant implications for structure-based drug design. In vivo studies confirmed that 2e significantly ameliorates performances of scopolamine-treated ICR mice. Finally, 2e administration did not exhibit significant hepatotoxicity.

Flexible and conformable broadband metamaterial absorber with wide-angle and polarization stability for radar application

NASA Astrophysics Data System (ADS)

Chen, Huijie; Yang, Xiaoqing; Wu, Shiyue; Zhang, Di; Xiao, Hui; Huang, Kama; Zhu, Zhanxia; Yuan, Jianping

2018-01-01

In this work, a type of flexible, broadband electromagnetic microwave absorber is designed, fabricated and experimentally characterized. The absorber is composed of lumped resistors loaded frequency selective surface which is mounted on flexible substrate using silicone rubber and in turn backed by copper film. The simulated results show that an effective absorption (over 90%) bandwidth spans from 7.6 to 18.3 GHz, which covers both X (8-12 GHz) and Ku (12-18 GHz) bands, namely a 82.6% fraction bandwidth. And the bandwidth performs a good absorption response by varying the incident angle up to 60° for both TE and TM polarization. Moreover, the flexibility of the substrate enables the absorber conformably to bend and attach to cylinders of various radius without breakdown of the absorber. The designed structure has been fabricated and measured for both planar and conformable cases, and absorption responses show a good agreement of the broadband absorption feature with the simulated ones. This work has demonstrated specifically that proposed structure provides polarization-insensitive, wide-angle, flexible and conformable wideband absorption, which extends the absorber’s application to practical radar cross section reductions for radars and warships.

Binary phase solid-state photopolymerization of acrylates: design, characterization and biomineralization of 3D scaffolds for tissue engineering

NASA Astrophysics Data System (ADS)

Maitlo, Inamullah; Ali, Safdar; Akram, Muhammad Yasir; Shehzad, Farooq Khurum; Nie, Jun

2017-12-01

Porous polymer scaffolds designed by the cryogel method are attractive materials for a range of tissue engineering applications. However, the use of toxic crosslinker for retaining the pore structure limits their clinical applications. In this research, acrylates (HEA/PEGDA, HEMA/PEGDA and PEGDA) were used in the low-temperature solid-state photopolymerization to produce porous scaffolds with good structural retention. The morphology, pore diameter, mineral deposition and water absorption of the scaffold were characterized by SEM and water absorption test respectively. Elemental analysis and cytotoxicity of the biomineralized scaffold were revealed by using XRD and MTT assay test. The PEGDA-derived scaffold showed good water absorption ability and a higher degree of porosity with larger pore size compared to others. XRD patterns and IR results confirmed the formation of hydroxyapatite crystals from an alternative socking process. The overall cell proliferation was excellent, where PEGDA-derived scaffold had the highest and the most uniform cell growth, while HEMA/PEGDA scaffold showed the least. These results suggest that the cell proliferation and adhesion are directly proportional to the pore size, the shape and the porosity of scaffolds.

Preparation and characterization of bioactive glass tablets and evaluation of bioactivity and cytotoxicity in vitro.

PubMed

Chen, Jianhui; Zeng, Lei; Chen, Xiaofeng; Liao, Tianshun; Zheng, Jiafu

2018-09-01

In this study, the SiO 2 -CaO-P 2 O 5 ternary component of bioactive glass particles were successfully synthesized by sol-gel method, then the bioactive glass particles were pressed into tablets with dry pressing molding technology. The physicochemical structure, in-vitro bioactivity and biocompatibility of BG tablets were characterized by various methods, such as XRD、SEM、FTIR, etc. The results showed that the sol-gel bioactive glass particle was distinguished with its amorphous structure and micron-size. After being soaked in Tris-Hcl solution for 15 d, the bioactive glass tablets didn't collapse. Also, the mineralization assay in vitro showed that the bioactive glass tablets had good capability of inducing the formation of hydroxycarbonate apatite (HCA) after being immersed in simulated body fluid (SBF). In addition, the cytotoxicity assay indicated that the osteoblast (MC3T3) grew well on the surface of bioactive glass tablets. According to the above results, the bioactive glass tablets presented good mechanical strength, excellent apatite-forming activity and high biocompatibility, which demonstrated their potential applications in the field of bone defect repairing.

Density functional theory calculations of the turbostratically disordered compound [ ( SnSe ) 1 + y ] m ( VSe 2 ) n

DOE PAGES

Rudin, Sven P.; Johnson, David C.

2015-04-30

Among composite materials that layer constituent substances of nanoscale thicknesses, [(SnSe)1+y ]m(VSe2)n emerges as an example where the constituents retain incommensurate lattice structures. Perpendicular to the stacking direction, the system exhibits random translations and random rotations on average, i.e., turbostratic disorder, with local regions showing twelvefold diffraction patterns. Earlier theoretical work on these structures showed that combining density functional theory with an empirical treatment of the van der Waals interaction gave structural parameters in good agreement with experiment, but no attempt was made to examine the relative orientations. Here we approximate the extended system with one extended constituent and onemore » finite constituent, which allows the treatment of all relative orientations on equal footing. Furthermore, the calculations show how the twelvefold periodicity follows from how the ions of the SnSe layer lock in with favored positions relative to the VSe2 layer, and the associated energy scale supports arguments for the overall turbostratic disorder.« less

Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

DOE PAGES

Du, Mao -Hua; Singh, David J.; Zhang, Lijun; ...

2016-04-19

Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands caused by the Sn-5s/O-2p anti-bonding hybridization. There are so far few known Sn(II) oxides being p-type conductive suitable for device applications. Here, we present via first-principles global optimization structure searches a material design study for a hitherto unexplored Sn(II)-based system, ternary alkaline-earth metal Sn(II) oxides in the stoichiometry of MSn 2O 3 (M = Mg, Ca, Sr, Ba). We identify two stable compounds of SrSn 2O 3 andmore » BaSn 2O 3, which can be stabilized by Sn-rich conditions in phase stability diagrams. Their structures follow the Zintl behaviour and consist of basic structural motifs of SnO 3 tetrahedra. Unexpectedly they show distinct electronic properties with band gaps ranging from 1.90 (BaSn 2O 3) to 3.15 (SrSn 2O 3) eV, and hole effective masses ranging from 0.87 (BaSn 2O 3) to above 6.0 (SrSn 2O 3) m0. Further exploration of metastable phases indicates a wide tunability of electronic properties controlled by the details of the bonding between the basic structural motifs. Lastly, this suggests further exploration of alkaline-earth metal Sn(II) oxides for potential applications requiring good p-type conductivity such as transparent conductors and photovoltaic absorbers.« less

Tamm plasmon sub-wavelength structuration for loss reduction and resonance tuning

NASA Astrophysics Data System (ADS)

Gubaydullin, A. R.; Symonds, C.; Benoit, J.-M.; Ferrier, L.; Benyattou, T.; Jamois, C.; Lemaître, A.; Senellart, P.; Kaliteevski, M. A.; Bellessa, J.

2017-12-01

We have demonstrated experimentally and theoretically that losses in Tamm plasmon structures can be reduced by using a subwavelength structuration of the metal layer. The structures consist of a GaAs/Al0.95Ga0.05As Bragg reflector covered with a sub-wavelength silver grating. An active quantum dot layer is inserted to perform photoluminescence experiments. Experimental results show that the quality factor of the Tamm plasmon mode with grating increases substantially, with respect to the same structure without a grating. Moreover, a fine-tuning of the Tamm spectral position is obtained by changing the grating parameters. Finite element method simulations are in good agreement with the experimental values. Our results will promote the realization of lasing with the TP based devices at room temperature.

Psychometric properties of the Brief Symptom Inventory-18 in a Spanish breast cancer sample.

PubMed

Galdón, Ma José; Durá, Estrella; Andreu, Yolanda; Ferrando, Maite; Murgui, Sergio; Pérez, Sandra; Ibañez, Elena

2008-12-01

The objective of this work was to study the psychometric and structural properties of the Brief Symptom Inventory-18 (BSI-18) in a sample of breast cancer patients (N=175). Confirmatory factor analyses were conducted. Two models were tested: the theoretical model with the original structure (three-dimensional), and the empirical model (a four-factor structure) obtained through exploratory factor analysis initially performed by the authors of the BSI-18. The eligible structure was the original proposal consisting of three dimensions: somatization, depression, and anxiety scores. These measures also showed good internal consistency. The results of this study support the reliability and structural validity of the BSI-18 as a standardized instrument for screening purposes in breast cancer patients, with the added benefits of simplicity and ease of application.

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

NASA Astrophysics Data System (ADS)

Liao, Gaohua; Luo, Ning; Yang, Zhihu; Chen, Keqiu; Xu, H. Q.

2015-09-01

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands show rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.

Multistep Cylindrical Structure Analysis at Normal Incidence Based on Water-Substrate Broadband Metamaterial Absorbers

NASA Astrophysics Data System (ADS)

Fang, Chonghua

2018-01-01

A new multistep cylindrical structure based on water-substrate broadband metamaterial absorbers is designed to reduce the traditional radar cross-section (RCS) of a rod-shaped object. The proposed configuration consists of two distinct parts. One of these components is formed by a four-step cylindrical metal structure, whereas the other one is formed by a new water-substrate broadband metamaterial absorber. The designed structure can significantly reduce the radar cross section more than 10 dB from 4.58 to 18.42 GHz which is the 86.5 % bandwidth of from C-band to 20 GHz. The results of measurement show reasonably good accordance with the simulated ones, which verifies the ability and effect of the proposed design.

Fabrication of superhydrophilic and underwater superoleophobic metal mesh by laser treatment and its application

NASA Astrophysics Data System (ADS)

Yu, Peng; Lian, Zhongxu; Xu, Jinkai; Yu, Zhanjiang; Ren, Wanfei; Yu, Huadong

2018-04-01

In this paper, a lot of micron-sized sand granular structures were formed on the substrate of the stainless steel mesh (SSM) by laser treatment. The rough surface with sand granular structures showed superhydrophilic in air and superoleophobic under water. With its special wettability, the SSM by laser treatment could achieve the separation of the oil/water mixture, showing good durability and high separation efficiency, which was very useful in the practical application of large-scale oil/water separation facility for reducing the impacts of oil leaked on the environment. In addition, it showed that the laser-treated SSM had a very high separation rate. The development of the laser-treated SSM is a simple, environmental, economical and high-efficiency method, which provides a new approach to the production of high efficiency facilities for oil/water separation.

Low-temperature magnetic properties of GdCoIn5

NASA Astrophysics Data System (ADS)

Betancourth, D.; Facio, J. I.; Pedrazzini, P.; Jesus, C. B. R.; Pagliuso, P. G.; Vildosola, V.; Cornaglia, Pablo S.; García, D. J.; Correa, V. F.

2015-01-01

A comprehensive experimental and theoretical study of the low temperature properties of GdCoIn5 was performed. Specific heat, thermal expansion, magnetization and electrical resistivity were measured in good quality single crystals down to 4He temperatures. All the experiments show a second-order-like phase transition at 30 K probably associated with the onset of antiferromagnetic order. The magnetic susceptibility shows a pronounced anisotropy below TN with an easy magnetic axis perpendicular to the crystallographic ĉ-axis. Total energy GGA+U calculations indicate a ground state with magnetic moments localized at the Gd ions and allowed a determination of the Gd-Gd magnetic interactions. Band structure calculations of the electron and phonon contributions to the specific heat together with Quantum Monte Carlo calculations of the magnetic contributions show a very good agreement with the experimental data. Comparison between experiment and calculations suggests a significant anharmonic contribution to the specific heat at high temperature (T ≳ 100 K).

Weighted Components of i-Government Enterprise Architecture

NASA Astrophysics Data System (ADS)

Budiardjo, E. K.; Firmansyah, G.; Hasibuan, Z. A.

2017-01-01

Lack of government performance, among others due to the lack of coordination and communication among government agencies. Whilst, Enterprise Architecture (EA) in the government can be use as a strategic planning tool to improve productivity, efficiency, and effectivity. However, the existence components of Government Enterprise Architecture (GEA) do not show level of importance, that cause difficulty in implementing good e-government for good governance. This study is to explore the weight of GEA components using Principal Component Analysis (PCA) in order to discovered an inherent structure of e-government. The results show that IT governance component of GEA play a major role in the GEA. The rest of components that consist of e-government system, e-government regulation, e-government management, and application key operational, contributed more or less the same. Beside that GEA from other countries analyzes using comparative base on comon enterprise architecture component. These weighted components use to construct i-Government enterprise architecture. and show the relative importance of component in order to established priorities in developing e-government.

Coherent emission from integrated Talbot-cavity quantum cascade lasers.

PubMed

Meng, Bo; Qiang, Bo; Rodriguez, Etienne; Hu, Xiao Nan; Liang, Guozhen; Wang, Qi Jie

2017-02-20

We report experimental realization of phase-locked quantum cascade laser (QCL) array using a monolithically integrated Talbot cavity. An array with six laser elements at a wavelength of ~4.8 μm shows a maximum peak power of ~4 W which is more than 5 times higher than that of a single ridge laser element and a slope efficiency of 1 W/A at room temperature. Operation of in-phase coherent supermode has been achieved over the whole dynamic range of the Talbot-cavity QCL. The structure was analysed using a straightforward theoretical model, showing quantitatively good agreement with the experimental results. The reduced thermal resistance makes the structure an attractive approach to achieve high beam quality continuous wave QCLs.

Saying Good-by: An Example of Using a Good-by Technique and Concomitant Psychodrama in the Resolving of Family Grief.

ERIC Educational Resources Information Center

Kaminski, Robert C.

A structured technique for saying "good-bye," or terminating a relationship, an important aspect of the therapeutic relationship, is presented. It consists of three distinct phases that are all dynamically interrelated, and can also be structured into separation caused by death. The technique is described in terms of three specific areas…

Powder metallurgical low-modulus Ti-Mg alloys for biomedical applications.

PubMed

Liu, Yong; Li, Kaiyang; Luo, Tao; Song, Min; Wu, Hong; Xiao, Jian; Tan, Yanni; Cheng, Ming; Chen, Bing; Niu, Xinrui; Hu, Rong; Li, Xiaohui; Tang, Huiping

2015-11-01

In this work, powder metallurgical (PM) Ti-Mg alloys were prepared using combined techniques of mechanical alloying and spark plasma sintering. The alloys mainly consist of super saturations of Mg in Ti matrix, and some laminar structured Ti- and Mg-rich phases. The PM Ti-Mg alloys contain a homogeneous mixtures of nanocrystalline Mg and Ti phases. The novel microstructures result in unconventional mechanical and biological properties. It has been shown that the PM Ti-Mg alloys have a much lower compression modulus (36-50GPa) compared to other Ti alloys, but still remain a very high compressive strength (1500-1800MPa). In addition, the PM Ti-Mg alloys show good biocompatibility and bioactivity. Mg can dissolve in the simulated body fluids, and induce the formation of the calcium phosphate layer. The compression modulus of PM Ti-Mg alloys decreases with the amount of Mg, while the bioactivity increases. Although the corrosion resistance of Ti-Mg alloys decreases with the content of Mg, the alloys still show good stability in simulated body fluid under electrochemical conditions. The indirect and direct cytotoxicity results show that PM Ti-Mg alloys have a good biocompatibility to NIH-3T3 cells. Therefore, the PM Ti-Mg alloys are promising candidates in biomedical applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Real-time monitoring system of composite aircraft wings utilizing Fibre Bragg Grating sensor

NASA Astrophysics Data System (ADS)

Vorathin, E.; Hafizi, Z. M.; Che Ghani, S. A.; Lim, K. S.

2016-10-01

Embedment of Fibre Bragg Grating (FBG) sensor in composite aircraft wings leads to the advancement of structural condition monitoring. The monitored aircraft wings have the capability to give real-time response under critical loading circumstances. The main objective of this paper is to develop a real-time FBG monitoring system for composite aircraft wings to view real-time changes when the structure undergoes some static loadings and dynamic impact. The implementation of matched edge filter FBG interrogation system to convert wavelength variations to strain readings shows that the structure is able to response instantly in real-time when undergoing few loadings and dynamic impact. This smart monitoring system is capable of updating the changes instantly in real-time and shows the weight induced on the composite aircraft wings instantly without any error. It also has a good agreement with acoustic emission (AE) sensor in the dynamic test.

Rhenium doping induced structural transformation in mono-layered MoS2 with improved catalytic activity for hydrogen evolution reaction

NASA Astrophysics Data System (ADS)

Shi, Wenwu; Wang, Zhiguo; Qing Fu, Yong

2017-10-01

This paper reports a new design methodology to improve catalytic activities of catalysts based on 2D transition metal dichalcogenides through elemental doping which induces structural transformations. Effects of rhenium (Re) doping on structural stability/phase transformation and catalytic activity of mono-layered trigonal prismatic (2H) MoS2 were investigated using density functional theory as one example. Results show that 2H-Mo1-x Re x S2 transforms into 1T‧-Mo1-x Re x S2MoS2 as the value of x is larger than 0.4, and the transfer of the electron from Re to Mo is identified as the main reason for this structural transformation. The 1T‧-Mo1-x Re x S2 shows a good catalytic activity for the hydrogen evolution reaction when 0.75  ⩽  x  ⩽  0.94.

Automated segmentation of neuroanatomical structures in multispectral MR microscopy of the mouse brain.

PubMed

Ali, Anjum A; Dale, Anders M; Badea, Alexandra; Johnson, G Allan

2005-08-15

We present the automated segmentation of magnetic resonance microscopy (MRM) images of the C57BL/6J mouse brain into 21 neuroanatomical structures, including the ventricular system, corpus callosum, hippocampus, caudate putamen, inferior colliculus, internal capsule, globus pallidus, and substantia nigra. The segmentation algorithm operates on multispectral, three-dimensional (3D) MR data acquired at 90-microm isotropic resolution. Probabilistic information used in the segmentation is extracted from training datasets of T2-weighted, proton density-weighted, and diffusion-weighted acquisitions. Spatial information is employed in the form of prior probabilities of occurrence of a structure at a location (location priors) and the pairwise probabilities between structures (contextual priors). Validation using standard morphometry indices shows good consistency between automatically segmented and manually traced data. Results achieved in the mouse brain are comparable with those achieved in human brain studies using similar techniques. The segmentation algorithm shows excellent potential for routine morphological phenotyping of mouse models.

Theoretical study on a water muffler

NASA Astrophysics Data System (ADS)

Du, T.; Chen, Y. W.; Miao, T. C.; Wu, D. Z.

2016-05-01

Theoretical computation on a previously studied water muffler is carried out in this article. Structure of the water muffler is composed of two main parts, namely, the Kevlar- reinforced rubber tube and the inner-noise-reduction structure. Rubber wall of the rubber tube is assumed to function as rigid wall lined with sound absorption material and is described by a complex radial wave number. Comparison among the results obtained from theoretical computation, FEM (finite element method) simulation and experiment of the rubber tube and that of the water muffler has been made. The theoretical results show a good accordance in general tendency with the FEM simulated and the measured results. After that, parametric study on the diameter of the inner structure and that of the rubber tube is conducted. Results show that the diameter of the left inner structure has the most significant effect on the SPL of the water muffler due to its location and its effect on the diameter ratio D2/D1.

Vision-based system identification technique for building structures using a motion capture system

NASA Astrophysics Data System (ADS)

Oh, Byung Kwan; Hwang, Jin Woo; Kim, Yousok; Cho, Tongjun; Park, Hyo Seon

2015-11-01

This paper presents a new vision-based system identification (SI) technique for building structures by using a motion capture system (MCS). The MCS with outstanding capabilities for dynamic response measurements can provide gage-free measurements of vibrations through the convenient installation of multiple markers. In this technique, from the dynamic displacement responses measured by MCS, the dynamic characteristics (natural frequency, mode shape, and damping ratio) of building structures are extracted after the processes of converting the displacement from MCS to acceleration and conducting SI by frequency domain decomposition. A free vibration experiment on a three-story shear frame was conducted to validate the proposed technique. The SI results from the conventional accelerometer-based method were compared with those from the proposed technique and showed good agreement, which confirms the validity and applicability of the proposed vision-based SI technique for building structures. Furthermore, SI directly employing MCS measured displacements to FDD was performed and showed identical results to those of conventional SI method.

Electron paramagnetic resonance in Cu-doped ZnO

NASA Astrophysics Data System (ADS)

Buchheit, R.; Acosta-Humánez, F.; Almanza, O.

2016-04-01

In this work, ZnO and Cu-doped ZnO nanoparticles (Zn1-xCuxO, x = 3%), with a calcination temperature of 500∘C were synthesized using the sol-gel method. The particles were analyzed using atomic absorption spectroscopy (AAS), X-ray diffraction (XRD) and electron paramagnetic resonance (EPR) at X-band, measurement in a temperature range from 90 K to room temperature. AAS confirmed a good correspondence between the experimental doping concentration and the theoretical value. XRD reveals the presence of ZnO phase in hexagonal wurtzite structure and a nanoparticle size for the samples synthesized. EPR spectroscopy shows the presence of point defects in both samples with g-values of g = 1.959 for shallow donors and g = 2.004 for ionized vacancies. It is important when these materials are required have been used as catalysts, as suggested that it is not necessary prepare them at higher temperature. A simulation of the Cu EPR signal using an anisotropic spin Hamiltonian was performed and showed good coincidence with the experimental spectra. It was shown that Cu2+ ions enter interstitial octahedral sites of orthorhombic symmetry in the wurtzite crystal structure. Temperature dependence of the EPR linewidth and signal intensity shows a paramagnetic behavior of the sample in the measurement range. A Néel temperature TN = 78 ± 19 K was determined.

A more rational, theory-driven approach to analysing the factor structure of the Edinburgh Postnatal Depression Scale.

PubMed

Kozinszky, Zoltan; Töreki, Annamária; Hompoth, Emőke A; Dudas, Robert B; Németh, Gábor

2017-04-01

We endeavoured to analyze the factor structure of the Edinburgh Postnatal Depression Scale (EPDS) during a screening programme in Hungary, using exploratory (EFA) and confirmatory factor analysis (CFA), testing both previously published models and newly developed theory-driven ones, after a critical analysis of the literature. Between April 2011 and January 2015, a sample of 2967 pregnant women (between 12th and 30th weeks of gestation) and 714 women 6 weeks after delivery completed the Hungarian version of the EPDS in South-East Hungary. EFAs suggested unidimensionality in both samples. 33 out of 42 previously published models showed good and 6 acceptable fit with our antepartum data in CFAs, whilst 10 of them showed good and 28 acceptable fit in our postpartum sample. Using multiple fit indices, our theory-driven anhedonia (items 1,2) - anxiety (items 4,5) - low mood (items 8,9) model provided the best fit in the antepartum sample. In the postpartum sample, our theory-driven models were again among the best performing models, including an anhedonia and an anxiety factor together with either a low mood or a suicidal risk factor (items 3,6,10). The EPDS showed moderate within- and between-culture invariability, although this would also need to be re-examined with a theory-driven approach. Copyright © 2017 Elsevier Ireland Ltd. All rights reserved.

Development of the CarMen-Q Questionnaire for mental workload assessment.

PubMed

Rubio-Valdehita, Susana; López-Núñez, María I; López-Higes, Ramón; Díaz-Ramiro, Eva M

2017-11-01

Mental workload has emerged as one of the most important occupational risk factors present in most psychological and physical diseases caused by work. In view of the lack of specific tools to assess mental workload, the objective of this research was to assess the construct validity and reliability of a new questionnaire for mental workload assessment (CarMen-Q). The sample was composed of 884 workers from several professional sectors, between 18 and 65 years old, 53.4% men and 46.6% women. To evaluate the validity based on relationships with other measures, the NASA-TLX scale was also administered. Confirmatory factor analysis showed an internal structure made up of four dimensions: cognitive, temporal and emotional demands and performance requirement. The results show satisfactory evidence of validity based on relationships with NASA-TLX and good reliability. The questionnaire has good psychometric properties and can be an easy, brief, useful tool for mental workload diagnosis and prevention.

Roll-to-Roll Manufacturing of Robust Superhydrophobic Coating on Metallic Engineering Materials.

PubMed

Dong, Shuliang; Wang, Zhenlong; Wang, Yukui; Bai, Xuelin; Fu, Yong Qing; Guo, Bin; Tan, Chaoliang; Zhang, Jia; Hu, PingAn

2018-01-17

Creating a robust superhydrophobic surface on the conventional engineering materials at mass production is of great importance for a self-cleaning, anti-icing, nonwetting surface and low flow resistance in industrial applications. Herein, we report a roll-to-roll strategy to create durable and robust superhydrophobic surfaces with designed micro-/nanoscale hierarchical structures on many conventional engineering materials by combining electrical discharge machining and coating of carbon nanoparticles, followed by oil penetration and drying. The treated surface shows good superhydrophobic properties with a static water contact angle of 170 ± 2° and slide angle of 3 ± 1°. The treated surface also exhibits good resilience and maintains the performance after being tested in various harsh conditions, including water flushing for several days, sand abrasion, scratching with sandpapers, and corrosive solution. Significantly, the superhydrophobic surfaces also show a high efficiency of self-cleaning properties even after oil contamination during applications.

Finite element modeling of mitral leaflet tissue using a layered shell approximation

PubMed Central

Ratcliffe, Mark B.; Guccione, Julius M.

2012-01-01

The current study presents a finite element model of mitral leaflet tissue, which incorporates the anisotropic material response and approximates the layered structure. First, continuum mechanics and the theory of layered composites are used to develop an analytical representation of membrane stress in the leaflet material. This is done with an existing anisotropic constitutive law from literature. Then, the concept is implemented in a finite element (FE) model by overlapping and merging two layers of transversely isotropic membrane elements in LS-DYNA, which homogenizes the response. The FE model is then used to simulate various biaxial extension tests and out-of-plane pressure loading. Both the analytical and FE model show good agreement with experimental biaxial extension data, and show good mutual agreement. This confirms that the layered composite approximation presented in the current study is able to capture the exponential stiffening seen in both the circumferential and radial directions of mitral leaflets. PMID:22971896

Dapson in heterocyclic chemistry, part VIII: synthesis, molecular docking and anticancer activity of some novel sulfonylbiscompounds carrying biologically active 1,3-dihydropyridine, chromene and chromenopyridine moieties.

PubMed

Al-Said, Mansour S; Ghorab, Mostafa M; Nissan, Yassin M

2012-07-02

Several new sulfonebiscompounds having a biologically active 1,2-dihydropyridine-2-one 3-19, acrylamide 20, chromene 21, 22 and chromenopyridine 23, 24 moieties were synthesized and evaluated as potential anticancer agents. The structures of the products were confirmed via elemental analyses and spectral data. The screening tests showed that many of the biscompounds obtained exhibited good anticancer activity against human breast cell line (MCF7) comparable to doxorubicin which was used as reference drug. Compounds 11, 17 and 24 showed IC50 values 35.40 μM, 29.86 μM and 30.99 μM, respectively. In order to elucidate the mechanism of action of the synthesized compounds as anticancer agents, docking on the active site of farnesyltransferase and arginine methyltransferase was also performed and good results were obtained.

Morphology-Patterned Anisotropic Wetting Surface for Fluid Control and Gas-Liquid Separation in Microfluidics.

PubMed

Wang, Shuli; Yu, Nianzuo; Wang, Tieqiang; Ge, Peng; Ye, Shunsheng; Xue, Peihong; Liu, Wendong; Shen, Huaizhong; Zhang, Junhu; Yang, Bai

2016-05-25

This article shows morphology-patterned stripes as a new platform for directing flow guidance of the fluid in microfluidic devices. Anisotropic (even unidirectional) spreading behavior due to anisotropic wetting of the underlying surface is observed after integrating morphology-patterned stripes with a Y-shaped microchannel. The anisotropic wetting flow of the fluid is influenced by the applied pressure, dimensions of the patterns, including the period and depth of the structure, and size of the channels. Fluids with different surface tensions show different flowing anisotropy in our microdevice. Moreover, the morphology-patterned surfaces could be used as a microvalve, and gas-water separation in the microchannel was realized using the unidirectional flow of water. Therefore, benefiting from their good performance and simple fabrication process, morphology-patterned surfaces are good candidates to be applied in controlling the fluid behavior in microfluidics.

Preparation and characterization of antibacterial electrospun chitosan/poly (vinyl alcohol)/graphene oxide composite nanofibrous membrane

NASA Astrophysics Data System (ADS)

Yang, Shuai; Lei, Peng; Shan, Yujuan; Zhang, Dawei

2018-03-01

In this paper, chitosan (CS)/poly (vinyl alcohol) (PVA)/graphene oxide (GO) composite nanofibrous membranes were prepared via electrospinning. Such nanofibrous membranes have been characterized and investigated for their morphological, structural, thermal stability, hydrophilic and antibacterial properties. SEM images showed that the uniform and defect-free nanofibers were obtained and GO sheets, shaping spindle and spherical, were partially embedded into nanofibers. FTIR, XRD, DSC and TGA indicated the good compatibility between CS and PVA. There were strong intermolecular hydrogen bonds between the chitosan and PVA molecules. Contact angle measurement indicated that while increasing the content of GO, the distance between fibers increased and water drop showed wetting state on the surface of nanofibrous membranes. As a result, the contact angle decreased significantly. Meanwhile, good antibacterial activity of the prepared nanofibrous membranes were exhibited against Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus.

An empirical test of sex differences in the emphasis on physical attractiveness in mate selection.

PubMed

Colwell, John

2007-08-01

Within a context provided by social structural theory, social evolutionary theory, and physical attractiveness stereotyping, the importance of physical attractiveness in heterosexual mate selection was explored by presenting 50 male and 50 female psychology students (M age = 22.5 yr.) during a scheduled class with an opposite sex personals advertisement, wherein the advertiser was described as 'average' or 'good-looking'. Dependent variables consisted of a written paragraph and measures of evaluation (Semantic Differential), attraction, advertisement appeal, and success. An interaction for sex x looks on the qualitative measure showed no effect for men, but the good-looking female advertiser was evaluated more positively. However, for quantitative data, the advertisement was seen as more appealing and likely to be successful when the advertiser was good looking as opposed to average looking, irrespective of sex of advertiser. Findings are discussed in relation to theoretical perspectives.

Parameter estimation techniques based on optimizing goodness-of-fit statistics for structural reliability

NASA Technical Reports Server (NTRS)

Starlinger, Alois; Duffy, Stephen F.; Palko, Joseph L.

1993-01-01

New methods are presented that utilize the optimization of goodness-of-fit statistics in order to estimate Weibull parameters from failure data. It is assumed that the underlying population is characterized by a three-parameter Weibull distribution. Goodness-of-fit tests are based on the empirical distribution function (EDF). The EDF is a step function, calculated using failure data, and represents an approximation of the cumulative distribution function for the underlying population. Statistics (such as the Kolmogorov-Smirnov statistic and the Anderson-Darling statistic) measure the discrepancy between the EDF and the cumulative distribution function (CDF). These statistics are minimized with respect to the three Weibull parameters. Due to nonlinearities encountered in the minimization process, Powell's numerical optimization procedure is applied to obtain the optimum value of the EDF. Numerical examples show the applicability of these new estimation methods. The results are compared to the estimates obtained with Cooper's nonlinear regression algorithm.

Structure of Ancient Glass by 29 Si Magic Angle Spinning NMR Spectroscopy.

PubMed

Bradford, Henry; Ryder, Amy; Henderson, Julian; Titman, Jeremy J

2018-05-23

29 Si magic angle spinning (MAS) NMR spectroscopy has been applied for the first time to the structural analysis of ancient glass samples obtained from archaeological excavations. The results show that it is possible to establish the distribution of Si environments in ancient glass by 29 Si MAS NMR, so long as the concentrations of magnetic impurities, such as Mn and Fe oxides, are low. In general, good agreement has been obtained with compositions determined by means of electron probe microanalysis. In addition, the 29 Si MAS NMR data reveal structural differences between glasses manufactured at separate ancient sites. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Pb chains on reconstructed Si(335) surface

NASA Astrophysics Data System (ADS)

Krawiec, Mariusz

2009-04-01

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms, forming monoatomic chain located 0.2 nm above the surface. The presence of Pb chain leads to a strong rebonding of Si atoms at the step edge. The fact that Pb atoms occupy positions in the middle of terrace is consistent with scanning tunneling microscopy (STM) data and also confirmed by simulated STM images. The calculated band structure clearly shows one-dimensional metallic character. The calculated electronic bands remain in very good agreement with photoemission data.

Approximation of Nash equilibria and the network community structure detection problem

PubMed Central

2017-01-01

Game theory based methods designed to solve the problem of community structure detection in complex networks have emerged in recent years as an alternative to classical and optimization based approaches. The Mixed Nash Extremal Optimization uses a generative relation for the characterization of Nash equilibria to identify the community structure of a network by converting the problem into a non-cooperative game. This paper proposes a method to enhance this algorithm by reducing the number of payoff function evaluations. Numerical experiments performed on synthetic and real-world networks show that this approach is efficient, with results better or just as good as other state-of-the-art methods. PMID:28467496

V/III ratio effects on high quality InAlAs for quantum cascade laser structures

NASA Astrophysics Data System (ADS)

Demir, Ilkay; Elagoz, Sezai

2017-04-01

In this study we report the V/III ratio effects on growth, structural, optical and doping characteristics of low growth rate (∼1 Å/s) heteroepitaxial Metal Organic Chemical Vapor Deposition (MOCVD) grown InxAl1-xAs layers, a part of Quantum Cascade Laser (QCL) structures, on InP substrate. Especially photoluminescence (PL) properties of InAlAs-InP interface show strong dependence on AsH3 overpressure. We have shown that the V/III ratio with fixed metalorganic precursor flow is a crucial parameter on InxAl1-xAs layers to have a good material quality in terms of crystallinity, optical and electrical characteristics with and without doping.

Hierarchical laser-induced periodic surface structures induced by femtosecond laser on the surface of a ZnO film

NASA Astrophysics Data System (ADS)

Wang, Shaojun; Jiang, Lan; Han, Weina; Hu, Jie; Li, Xiaowei; Wang, Qingsong; Lu, Yongfeng

2018-05-01

We realize hierarchical laser-induced periodic surface structures (LIPSSs) on the surface of a ZnO thin film in a single step by the irradiation of femtosecond laser pulses. The structures are characterized by the high-spatial-frequency LIPSSs (HSFLs) formed on the abnormal bumped low-spatial-frequency LIPSSs (LSFLs). Localized electric-field enhancement based on the initially formed LSFLs is proposed as a potential mechanism for the formation of HSFLs. The simulation results through the finite-difference time-domain method show good agreement with experiments. Furthermore, the crucial role of the LSFLs in the formation of HSFLs is validated by an elaborate experimental design with preprocessed HSFLs.

Morphology evolution in high-performance polymer solar cells processed from nonhalogenated solvent

DOE PAGES

Cai, Wanzhu; Liu, Peng; Jin, Yaocheng; ...

2015-05-26

A new processing protocol based on non-halogenated solvent and additive is developed to produce polymer solar cells with power conversion efficiencies better than those processed from commonly used halogenated solvent-additive pair. Morphology studies show that good performance correlates with a finely distributed nanomorphology with a well-defined polymer fibril network structure, which leads to balanced charge transport in device operation.

Student Background, School Climate, School Disorder, and Student Achievement: An Empirical Study of New York City's Middle Schools

ERIC Educational Resources Information Center

Chen, Greg; Weikart, Lynne A.

2008-01-01

This study develops and tests a school disorder and student achievement model based upon the school climate framework. The model was fitted to 212 New York City middle schools using the Structural Equations Modeling Analysis method. The analysis shows that the model fits the data well based upon test statistics and goodness of fit indices. The…

Variation in the Helical Structure of Native Collagen

DTIC Science & Technology

2014-02-24

unsampled molecular transform of the sample (non-crystalline diffraction arising from the helical symmetry), these patterns also contain Bragg peaks...tissues may be treated as analogous to that from a single macromolecular crystal. Except that it arises from many fibrils within the sample , giving rise...density maps, constructed from experimentally determined phases and observed amplitudes, showed good agreement. The observed diffraction and the simulated

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanyu, Yuichiro, E-mail: y-hanyu@lucid.msl.titech.ac.jp; Domen, Kay; Nomura, Kenji

We report an experimental evidence that some hydrogens passivate electron traps in an amorphous oxide semiconductor, a-In-Ga-Zn-O (a-IGZO). The a-IGZO thin-film transistors (TFTs) annealed at 300 °C exhibit good operation characteristics; while those annealed at ≥400 °C show deteriorated ones. Thermal desorption spectra (TDS) of H{sub 2}O indicate that this threshold annealing temperature corresponds to depletion of H{sub 2}O desorption from the a-IGZO layer. Hydrogen re-doping by wet oxygen annealing recovers the good TFT characteristic. The hydrogens responsible for this passivation have specific binding energies corresponding to the desorption temperatures of 300–430 °C. A plausible structural model is suggested.

All Together Now: Measuring Staff Cohesion in Special Education Classrooms

PubMed Central

Kratz, Hilary E.; Locke, Jill; Piotrowski, Zinnia; Ouellette, Rachel R.; Xie, Ming; Stahmer, Aubyn C.; Mandell, David S.

2015-01-01

This study sought to validate a new measure, the Classroom Cohesion Survey (CCS), designed to examine the relationship between teachers and classroom assistants in autism support classrooms. Teachers, classroom assistants, and external observers showed good inter-rater agreement on the CCS and good internal consistency for all scales. Simple factor structures were found for both teacher- and classroom assistant–rated scales, with one-factor solutions for both scales. Paired t tests revealed that on average, classroom assistants rated classroom cohesion stronger than teachers. The CCS may be an effective tool for measuring cohesion between classroom staff and may have an important impact on various clinical and implementation outcomes in school settings. PMID:26213443

Copper-based 2D-coordination polymer as catalyst for allylation of aldehydes

NASA Astrophysics Data System (ADS)

da Silva, Gilson B.; Menezes, Paulo H.; Malvestiti, Ivani; Falcão, Eduardo H. L.; Alves, Severino, Jr.; Chojnacki, Jarosław; da Silva, Fausthon F.

2018-03-01

A copper-tartrate, [Cu2(Tart)2(H2O)2]·4H2O, was synthesized at room temperature in aqueous media using copper chloride and D-tartaric acid. The compound crystallizes in the monoclinic system P21 space group and was characterized by infrared spectroscopy, thermogravimetry, X-ray powder diffraction and the results are in good agreement with the single crystal structure. Catalytic properties for allylation of aldehydes were investigated at different solvents, and the best conditions obtained were using a mixture of CH2Cl2:H2O. The copper-tartrate obtained showed good performance as catalyst for different substrates and yields were between 62% and 95%.

Development and psychometric properties of the Patient-Head Injury Participation Scale (P-HIPS) and the Patient-Head Injury Neurobehavioral Assessment Scale (P-HINAS): patient and family determined outcomes scales.

PubMed

Deb, Shoumitro; Bryant, Eleanor; Morris, Paul G; Prior, Lindsay; Lewis, Glyn; Haque, Sayeed

2007-06-01

To develop a measure to assess post-acute outcome following from traumatic brain injury (TBI) with particular emphasis on the emotional and the behavioral outcome. The second objective was to assess the test-retest reliability, internal consistency, and factor structure of the newly developed patient version of the Head Injury Participation Scale (P-HIPS) and Patient-Head Injury Neurobehavioral Scale (P-HINAS). Thirty-two TBI individuals and 27 carers took part in in-depth qualitative interviews exploring the consequences of the TBI. Interview transcripts were analyzed and key themes and concepts were used to construct the 49-item P-HIPS. A postal survey was then conducted on a cohort of 113 TBI patients to 'field test' the P-HIPS and the P-HINAS. All individual 49 items of the P-HIPS and their total score showed good test-retest reliability (0.93) and internal consistency (0.95). The P-HIPS showed a very good correlations with the Mayo Portland Adaptability Inventory-3 (MPAI-3) (0.87) and a moderate negative correlation with the Glasgow Outcome Scale-Extended (GOSE) (-0.51). Factor analysis extracted the following domains: 'Emotion/Behavior,' 'Independence/Community Living,' 'Cognition' and 'Physical'. The 'Emotion/Behavior' factor constituted the P-HINAS, which showed good internal consistency (0.93), test-retest reliability (0.91) and concurrent validity with MPAI subscale (0.82). Both the P-HIPS and the P-HINAS show strong psychometric properties. The qualitative methodology employed in the construction stage of the questionnaires provided good evidence of face and content validity.

Development and psychometric properties of the Patient-Head Injury Participation Scale (P-HIPS) and the Patient-Head Injury Neurobehavioral Assessment Scale (P-HINAS): patient and family determined outcomes scales

PubMed Central

Deb, Shoumitro; Bryant, Eleanor; Morris, Paul G; Prior, Lindsay; Lewis, Glyn; Haque, Sayeed

2007-01-01

Objective To develop a measure to assess post-acute outcome following from traumatic brain injury (TBI) with particular emphasis on the emotional and the behavioral outcome. The second objective was to assess the test–retest reliability, internal consistency, and factor structure of the newly developed patient version of the Head Injury Participation Scale (P-HIPS) and Patient-Head Injury Neurobehavioral Scale (P-HINAS). Method Thirty-two TBI individuals and 27 carers took part in in-depth qualitative interviews exploring the consequences of the TBI. Interview transcripts were analyzed and key themes and concepts were used to construct the 49-item P-HIPS. A postal survey was then conducted on a cohort of 113 TBI patients to ‘field test’ the P-HIPS and the P-HINAS. Results All individual 49 items of the P-HIPS and their total score showed good test–retest reliability (0.93) and internal consistency (0.95). The P-HIPS showed a very good correlations with the Mayo Portland Adaptability Inventory-3 (MPAI-3) (0.87) and a moderate negative correlation with the Glasgow Outcome Scale-Extended (GOSE) (−0.51). Factor analysis extracted the following domains: ‘Emotion/Behavior,’ ‘Independence/Community Living,’ ‘Cognition’ and ‘Physical’. The ‘Emotion/Behavior’ factor constituted the P-HINAS, which showed good internal consistency (0.93), test–retest reliability (0.91) and concurrent validity with MPAI subscale (0.82). Conclusions Both the P-HIPS and the P-HINAS show strong psychometric properties. The qualitative methodology employed in the construction stage of the questionnaires provided good evidence of face and content validity. PMID:19300568

Kinetic analysis of the effects of target structure on siRNA efficiency

NASA Astrophysics Data System (ADS)

Chen, Jiawen; Zhang, Wenbing

2012-12-01

RNAi efficiency for target cleavage and protein expression is related to the target structure. Considering the RNA-induced silencing complex (RISC) as a multiple turnover enzyme, we investigated the effect of target mRNA structure on siRNA efficiency with kinetic analysis. The 4-step model was used to study the target cleavage kinetic process: hybridization nucleation at an accessible target site, RISC-mRNA hybrid elongation along with mRNA target structure melting, target cleavage, and enzyme reactivation. At this model, the terms accounting for the target accessibility, stability, and the seed and the nucleation site effects are all included. The results are in good agreement with that of experiments which show different arguments about the structure effects on siRNA efficiency. It shows that the siRNA efficiency is influenced by the integrated factors of target's accessibility, stability, and the seed effects. To study the off-target effects, a simple model of one siRNA binding to two mRNA targets was designed. By using this model, the possibility for diminishing the off-target effects by the concentration of siRNA was discussed.

First-principle calculation of the electronic structure, DOS and effective mass TlInSe2

NASA Astrophysics Data System (ADS)

Ismayilova, N. A.; Orudzhev, G. S.; Jabarov, S. H.

2017-05-01

The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe2 has been investigated by Quantum Wise within GGA. The calculated band structure by Hartwigsen-Goedecker-Hutter (HGH) pseudopotentials (psp) shows both the valence band maximum and conduction band minimum located at the T point of the Brillouin zone. Valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl ions. Bottom of the conduction band is due to the contribution of 6p-states of Tl and 5s-states of In atoms. Calculated DOS effective mass for holes and electrons are mDOS h∗ = 0.830m e, mDOS h∗ = 0.492m e, respectively. Electron effective masses are fairly isotropic, while the hole effective masses show strong anisotropy. The calculated electronic structure, density of states and DOS effective masses of TlInSe2 are in good agreement with existing theoretical and experimental results.

Theoretical and experimental investigations of optical, structural and electronic properties of the lower-dimensional hybrid [NH3-(CH2)10-NH3]ZnCl4

NASA Astrophysics Data System (ADS)

El Mrabet, R.; Kassou, S.; Tahiri, O.; Belaaraj, A.; Guionneau, P.

2016-10-01

In the current study, a combination between theoretical and experimental studies has been made for the hybrid perovskite [NH3-(CH2)10-NH3]ZnCl4. The density functional theory (DFT) was performed to investigate structural and electronic properties of the tilted compound. A local approximation (LDA) and semi-local approach (GGA) were employed. The results are obtained using, respectively, the local exchange correlation functional of Perdew-Wang 92 (PW92) and semi local functional of Perdew-Burke-Ernzerhof (PBE). The optimized cell parameters are in good agreement with the experimental results. Electronic properties have been studied through the calculation of band structures and density of state (DOS), while structural properties are investigated by geometry optimization of the cell. Fritz-Haber-Institute (FHI) pseudopotentials were employed to perform all calculations. The optical diffuse reflectance spectra was mesured and applied to deduce the refractive index ( n), the extinction coefficient ( k), the absorption coefficient (α), the real and imaginary dielectric permittivity parts (ɛr,ɛi)) and the optical band gap energy Eg. The optical band gap energy value shows good consistent with that obtained from DFT calculations and reveals the insulating behavior of the material.

Polymeric assembly of gluten proteins in an aqueous ethanol solvent.

PubMed

Dahesh, Mohsen; Banc, Amélie; Duri, Agnès; Morel, Marie-Hélène; Ramos, Laurence

2014-09-25

The supramolecular organization of wheat gluten proteins is largely unknown due to the intrinsic complexity of this family of proteins and their insolubility in water. We fractionate gluten in a water/ethanol mixture (50/50 v/v) and obtain a protein extract which is depleted in gliadin, the monomeric part of wheat gluten proteins, and enriched in glutenin, the polymeric part of wheat gluten proteins. We investigate the structure of the proteins in the solvent used for extraction over a wide range of concentration, by combining X-ray scattering and multiangle static and dynamic light scattering. Our data show that, in the ethanol/water mixture, the proteins display features characteristic of flexible polymer chains in a good solvent. In the dilute regime, the proteins form very loose structures of characteristic size 150 nm, with an internal dynamics which is quantitatively similar to that of branched polymer coils. In more concentrated regimes, data highlight a hierarchical structure with one characteristic length scale of the order of a few nm, which displays the scaling with concentration expected for a semidilute polymer in good solvent, and a fractal arrangement at a much larger length scale. This structure is strikingly similar to that of polymeric gels, thus providing some factual knowledge to rationalize the viscoelastic properties of wheat gluten proteins and their assemblies.

Structure-based design and profiling of novel 17β-HSD14 inhibitors.

PubMed

Braun, Florian; Bertoletti, Nicole; Möller, Gabriele; Adamski, Jerzy; Frotscher, Martin; Guragossian, Nathalie; Madeira Gírio, Patrícia Alexandra; Le Borgne, Marc; Ettouati, Laurent; Falson, Pierre; Müller, Sebastian; Vollmer, Günther; Heine, Andreas; Klebe, Gerhard; Marchais-Oberwinkler, Sandrine

2018-05-22

The human enzyme 17β-hydroxysteroid dehydrogenase 14 (17β-HSD14) oxidizes the hydroxyl group at position 17 of estradiol and 5-androstenediol using NAD + as cofactor. However, the physiological role of the enzyme remains unclear. We recently described the first class of nonsteroidal inhibitors for this enzyme with compound 1 showing a high 17β-HSD14 inhibitory activity. Its crystal structure was used as starting point for a structure-based optimization in this study. The goal was to develop a promising chemical probe to further investigate the enzyme. The newly designed compounds revealed mostly very high inhibition of the enzyme and for seven of them the crystal structures of the corresponding inhibitor-enzyme complexes were resolved. The crystal structures disclosed that a small change in the substitution pattern of the compounds resulted in an alternative binding mode for one inhibitor. The profiling of a set of the most potent inhibitors identified 13 (K i  = 9 nM) with a good selectivity profile toward three 17β-HSDs and the estrogen receptor alpha. This inhibitor displayed no cytotoxicity, good solubility, and auspicious predicted bioavailability. Overall, 13 is a highly interesting 17β-HSD14 inhibitor, which might be used as chemical probe for further investigation of the target enzyme. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation.

PubMed

Punkvang, Auradee; Kamsri, Pharit; Saparpakorn, Patchreenart; Hannongbua, Supa; Wolschann, Peter; Irle, Stephan; Pungpo, Pornpan

2015-07-01

Substituted aminopyrimidine inhibitors have recently been introduced as antituberculosis agents. These inhibitors show impressive activity against protein kinase B, a Ser/Thr protein kinase that is essential for cell growth of M. tuberculosis. However, up to now, X-ray structures of the protein kinase B enzyme complexes with the substituted aminopyrimidine inhibitors are currently unavailable. Consequently, structural details of their binding modes are questionable, prohibiting the structural-based design of more potent protein kinase B inhibitors in the future. Here, molecular dynamics simulations, in conjunction with molecular mechanics/Poisson-Boltzmann surface area binding free-energy analysis, were employed to gain insight into the complex structures of the protein kinase B inhibitors and their binding energetics. The complex structures obtained by the molecular dynamics simulations show binding free energies in good agreement with experiment. The detailed analysis of molecular dynamics results shows that Glu93, Val95, and Leu17 are key residues responsible to the binding of the protein kinase B inhibitors. The aminopyrazole group and the pyrimidine core are the crucial moieties of substituted aminopyrimidine inhibitors for interaction with the key residues. Our results provide a structural concept that can be used as a guide for the future design of protein kinase B inhibitors with highly increased antagonistic activity. © 2014 John Wiley & Sons A/S.

Exploring the factor structure of the Food Cravings Questionnaire-Trait in Cuban adults

PubMed Central

Rodríguez-Martín, Boris C.; Molerio-Pérez, Osana

2014-01-01

Food cravings refer to an intense desire to eat specific foods. The Food Cravings Questionnaire-Trait (FCQ-T) is the most commonly used instrument to assess food cravings as a multidimensional construct. Its 39 items have an underlying nine-factor structure for both the original English and Spanish version; but subsequent studies yielded fewer factors. As a result, a 15-item version of the FCQ-T with one-factor structure has been proposed (FCQ-T-reduced; see this Research Topic). The current study aimed to explore the factor structure of the Spanish version for both the FCQ-T and FCQ-T-reduced in a sample of 1241 Cuban adults. Results showed a four-factor structure for the FCQ-T, which explained 55% of the variance. Factors were highly correlated. Using the items of the FCQ-T-reduced only showed a one-factor structure, which explained 52% of the variance. Both versions of the FCQ-T were positively correlated with body mass index (BMI), scores on the Food Thoughts Suppression Inventory and weight cycling. In addition, women had higher scores than men and restrained eaters had higher scores than unrestrained eaters. To summarize, results showed that (1) the FCQ-T factor structure was significantly reduced in Cuban adults and (2) the FCQ-T-reduced may represent a good alternative to efficiently assess food craving on a trait level. PMID:24672503

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liao, Gaohua; Department of Applied Physics and Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082; Luo, Ning

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands showmore » rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.« less

Revealing how network structure affects accuracy of link prediction

NASA Astrophysics Data System (ADS)

Yang, Jin-Xuan; Zhang, Xiao-Dong

2017-08-01

Link prediction plays an important role in network reconstruction and network evolution. The network structure affects the accuracy of link prediction, which is an interesting problem. In this paper we use common neighbors and the Gini coefficient to reveal the relation between them, which can provide a good reference for the choice of a suitable link prediction algorithm according to the network structure. Moreover, the statistical analysis reveals correlation between the common neighbors index, Gini coefficient index and other indices to describe the network structure, such as Laplacian eigenvalues, clustering coefficient, degree heterogeneity, and assortativity of network. Furthermore, a new method to predict missing links is proposed. The experimental results show that the proposed algorithm yields better prediction accuracy and robustness to the network structure than existing currently used methods for a variety of real-world networks.

Nanoparticle image velocimetry at topologically structured surfaces

PubMed Central

Parikesit, Gea O. F.; Guasto, Jeffrey S.; Girardo, Salvatore; Mele, Elisa; Stabile, Ripalta; Pisignano, Dario; Lindken, Ralph; Westerweel, Jerry

2009-01-01

Nanoparticle image velocimetry (nano-PIV), based on total internal reflection fluorescent microscopy, is very useful to investigate fluid flows within ∼100 nm from a surface; but so far it has only been applied to flow over smooth surfaces. Here we show that it can also be applied to flow over a topologically structured surface, provided that the surface structures can be carefully configured not to disrupt the evanescent-wave illumination. We apply nano-PIV to quantify the flow velocity distribution over a polydimethylsiloxane surface, with a periodic gratinglike structure (with 215 nm height and 2 μm period) fabricated using our customized multilevel lithography method. The measured tracer displacement data are in good agreement with the computed theoretical values. These results demonstrate new possibilities to study the interactions between fluid flow and topologically structured surfaces. PMID:20216973

A submillimeter tripler using a quasi-waveguide structure

NASA Technical Reports Server (NTRS)

Erickson, Neal R.; Cortes-Medellin, German

1992-01-01

A new type of frequency multiplier structure is being developed which is suitable for application at frequencies above 1 THz. This structure preserves some of the properties of waveguide for mode control, yet is not truly single mode. The device resembles a sectoral horn, with a varactor diode mounted near the throat. Input and output coupling are through the same aperture, requiring a quasi-optical diplexer. Initial tests are directed at building a tripler at 500 GHz, for comparison with waveguide structures. The diplexer is a blazed diffraction grating with appropriate focusing optics. Model studies show that the impedance match to a varactor should be good, and initial tests of the beam patterns of the prototype indicate that optical coupling efficiency should be very high. The structure also has the potential for use as a fundamental mixer, or as a third harmonic mixer.

Femtosecond Laser Ablated FBG with Composite Microstructure for Hydrogen Sensor Application.

PubMed

Zou, Meng; Dai, Yutang; Zhou, Xian; Dong, Ke; Yang, Minghong

2016-12-01

A composite microstructure in fiber Bragg grating (FBG) with film deposition for hydrogen detection is presented. Through ablated to FBG cladding by a femtosecond laser, straight-trenches and spiral micro-pits are formed. A Pd-Ag film is sputtered on the surface of the laser processed FBG single mode fiber, and acts as hydrogen sensing transducer. The demonstrated experimental outcomes show that a composite structure produced the highest sensitivity of 26.3 pm/%H, nearly sevenfold more sensitive compared with original standard FBG. It offers great potential in engineering applications for its good structure stability and sensitivity.

Comparison of local stiffness of composite honeycomb sandwich structures measured by tap test and mechanical test

NASA Astrophysics Data System (ADS)

Peters, John J.; Nielsen, Zachary A.; Hsu, David K.

2001-04-01

This paper shows that the local spring stiffness of composite honeycomb sandwiches, such as those used in aircraft flight control structures, can be obtained with a tap test. A simple spring model is invoked for converting the time of contact measured in a tap test to the local stiffness. The validity of the model is verified using test results obtained on aircraft components. The stiffness obtained from the tap test is compared with that measured in a static loading test. Good agreements are obtained for a variety of composite sandwiches with and without defects.

A Dual Mode BPF with Improved Spurious Response Using DGS Cells Embedded on the Ground Plane of CPW

NASA Astrophysics Data System (ADS)

Weng, Min-Hang; Ye, Chang-Sin; Hung, Cheng-Yuan; Huang, Chun-Yueh

A novel dual mode bandpass filter (BPF) with improved spurious response is presented in this letter. To obtain low insertion loss, the coupling structure using the dual mode resonator and the feeding scheme using coplanar-waveguide (CPW) are constructed on the two sides of a dielectric substrate. A defected ground structure (DGS) is designed on the ground plane of the CPW to achieve the goal of spurious suppression of the filter. The filter has been investigated numerically and experimentally. Measured results show a good agreement with the simulated analysis.

Nanoscale structure of the oil-water interface

DOE PAGES

Fukuto, M.; Ocko, B. M.; Bonthuis, D. J.; ...

2016-12-15

X-ray reflectivity (XR) and atomistic molecular dynamics (MD) simulations, carried out to determine the structure of the oil-water interface, provide new insight into the simplest liquid-liquid interface. For several oils (hexane, dodecane, and hexadecane) the XR shows very good agreement with a monotonic interface-normal electron density profile (EDP) broadened only by capillary waves. Similar agreement is also found for an EDP including a sub-Å thick electron depletion layer separating the oil and the water. As a result, the XR and MD derived depletions are much smaller than reported for the interface between solid-supported hydrophobic monolayers and water.

Asymptotically inspired moment-closure approximation for adaptive networks

NASA Astrophysics Data System (ADS)

Shkarayev, Maxim; Shaw, Leah

2012-02-01

Adaptive social networks, in which nodes and network structure co-evolve, are often described using a mean-field system of equations for the density of node and link types. These equations constitute an open system due to dependence on higher order topological structures. We propose a moment-closure approximation based on the analytical description of the system in an asymptotic regime. We apply the proposed approach to two examples of adaptive networks: recruitment to a cause model and epidemic spread model. We show a good agreement between the improved mean-field prediction and simulations of the full network system.

Asymptotically inspired moment-closure approximation for adaptive networks

NASA Astrophysics Data System (ADS)

Shkarayev, Maxim

2013-03-01

Dynamics of adaptive social networks, in which nodes and network structure co-evolve, are often described using a mean-field system of equations for the density of node and link types. These equations constitute an open system due to dependence on higher order topological structures. We propose a systematic approach to moment closure approximation based on the analytical description of the system in an asymptotic regime. We apply the proposed approach to two examples of adaptive networks: recruitment to a cause model and adaptive epidemic model. We show a good agreement between the mean-field prediction and simulations of the full network system.

Asymptotically inspired moment-closure approximation for adaptive networks

NASA Astrophysics Data System (ADS)

Shkarayev, Maxim S.; Shaw, Leah B.

2013-11-01

Adaptive social networks, in which nodes and network structure coevolve, are often described using a mean-field system of equations for the density of node and link types. These equations constitute an open system due to dependence on higher-order topological structures. We propose a new approach to moment closure based on the analytical description of the system in an asymptotic regime. We apply the proposed approach to two examples of adaptive networks: recruitment to a cause model and adaptive epidemic model. We show a good agreement between the improved mean-field prediction and simulations of the full network system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelly, R.F.; Kravchenko, I.I.; Kuharik, J.C.

Widespread use of chromated copper arsenate (CCA) as a wood preservative has led to increasing public concern regarding possible toxic contamination of areas surrounding CCA-treated structures, e.g., decks, playground equipment, etc. Appreciable leaching of arsenic, chromium, and copper into soils adjacent to such structures has been demonstrated via standard techniques of analytical chemistry. The advantages of PIXE [rapid analysis, quick sample turnover, possible lower cost] suggest its application to this area of interest. PIXE studies in our laboratory of CCA-contaminated soil samples show good agreement with previous analyses of As, Cu, Cr, and other heavy-elemental content, with some variability inmore » diffusion rates.« less

A comparative study: Effect of plasma on V2O5 nanostructured thin films

NASA Astrophysics Data System (ADS)

Singh, Megha; Kumar, Prabhat; Sharma, Rabindar K.; Reddy, G. B.

2016-05-01

Vanadium pentoxide nanostructured thin films (NSTs) have been studied to analyze the effect of plasma on nanostructures grown and morphology of films deposited using sublimation process. Nanostructured thin films were deposited on glass substrates, one in presence of oxygen plasma and other in oxygen environment (absence of plasma). Films were characterized using XRD, Raman spectroscopy, SEM and HRTEM. XRD studies revealed α-V2O5 films (orthorhombic phase) with good crystallinity. However, film deposited in presence of plasma have higher peak intensities as compared to those deposited in absence of plasma. Raman studies also support these finding following same trends of considerable increase in intensity in case of film deposited in presence of plasma. SEM micrographs makes the difference more visible, as film deposited in plasma have well defined plate like structures whereas other film have not-clearly-defined petal-like structures. HRTEM results show orthorhombic phase with 0.39 nm interplanar spacing, as reported by XRD. Results are hereby in good agreement with each other.

Chromanyl-isoxazolidines as Antibacterial agents: Synthesis, Biological Evaluation, Quantitative Structure Activity Relationship, and Molecular Docking Studies.

PubMed

Singh, Gagandeep; Sharma, Anuradha; Kaur, Harpreet; Ishar, Mohan Paul S

2016-02-01

Regio- and stereoselective 1,3-dipolar cycloadditions of C-(chrom-4-one-3-yl)-N-phenylnitrones (N) with different mono-substituted, disubstituted, and cyclic dipolarophiles were carried out to obtain substituted N-phenyl-3'-(chrom-4-one-3-yl)-isoxazolidines (1-40). All the synthesized compounds were assayed for their in vitro antibacterial activity and display significant inhibitory potential; in particular, compound 32 exhibited good inhibitory activity against Salmonella typhymurium-1 & Salmonella typhymurium-2 with minimum inhibitory concentration value of 1.56 μg/mL and also showed good potential against methicillin-resistant Staphylococcus aureus with minimum inhibitory concentration 3.12 μg/mL. Quantitative structure activity relationship investigations with stepwise multiple linear regression analysis and docking simulation studies have been performed for validation of the observed antibacterial potential of the investigated compounds for determination of the most important parameters regulating antibacterial activities. © 2015 John Wiley & Sons A/S.

Formation of soft magnetic high entropy amorphous alloys composites containing in situ solid solution phase

NASA Astrophysics Data System (ADS)

Wei, Ran; Sun, Huan; Chen, Chen; Tao, Juan; Li, Fushan

2018-03-01

Fe-Co-Ni-Si-B high entropy amorphous alloys composites (HEAACs), which containing high entropy solid solution phase in amorphous matrix, show good soft magnetic properties and bending ductility even in optimal annealed state, were successfully developed by melt spinning method. The crystallization phase of the HEAACs is solid solution phase with body centered cubic (BCC) structure instead of brittle intermetallic phase. In addition, the BCC phase can transformed into face centered cubic (FCC) phase with temperature rise. Accordingly, Fe-Co-Ni-Si-B high entropy alloys (HEAs) with FCC structure and a small amount of BCC phase was prepared by copper mold casting method. The HEAs exhibit high yield strength (about 1200 MPa) and good plastic strain (about 18%). Meanwhile, soft magnetic characteristics of the HEAs are largely reserved from HEAACs. This work provides a new strategy to overcome the annealing induced brittleness of amorphous alloys and design new advanced materials with excellent comprehensive properties.

Self-assembled highly ordered ethane-bridged periodic mesoporous organosilica and its application in HPLC.

PubMed

Huang, Lili; Lu, Juan; Di, Bin; Feng, Fang; Su, Mengxiang; Yan, Fang

2011-09-01

Monodisperse spherical periodic mesoporous organosilicas (PMOs) with ethane integrated in the framework were synthesized and their application as stationary phase for chromatographic separation is demonstrated. The ethane-PMOs were prepared by condensation of 1,2-bis(triethoxysilyl)ethane (BTSE) in basic condition using octadecyltrimethylammonium chloride (C(18)TMACl) as template and ethanol as co-solvent. The morphology and mesoporous structure of ethane-PMOs were controlled under different concentrations of sodium hydroxide (NaOH) and EtOH. The results of scanning electron microscopy (SEM), transmission electron microscopy (TEM), powder X-ray diffraction (XRD), nitrogen sorption measurement, Fourier transform infrared spectroscopy (FT-IR) and elemental analysis showed that ethane-PMOs have spherical morphology, uniform particle distribution, highly ordered pore structure, high surface area and narrow pore-size distribution. The column packed with these materials exhibits good permeability, high chemical stability and good selectivity of mixtures of aromatic hydrocarbons in normal phase high-performance liquid chromatography (HPLC). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Facile growth of barium oxide nanorods: structural and optical properties.

PubMed

Ahmad, Naushad; Wahab, Rizwan; Alam, Manawwer

2014-07-01

This paper reports a large-scale synthesis of barium oxide nanorods (BaO-NRs) by simple solution method at a very low-temperature of - 60 degrees C. The as-grown BaO-NRs were characterized in terms of their morphological, structural, compositional, optical and thermal properties. The morphological characterizations of as-synthesized nanorods were done by scanning electron microscopy (SEM) which confirmed that the synthesized products are rod shaped and grown in high density. The nanorods exhibits smooth and clean surfaces throughout their lengths. The crystalline property of the material was analyzed with X-ray diffraction pattern (XRD). The compositional and thermal properties of synthesized nanorods were observed via Fourier transform infrared (FTIR) spectroscopy and thermogravimetric analysis which confirmed that the synthesized nanorods are pure BaO and showed good thermal stability. The nanorods exhibited good optical properties as was confirmed from the room-temperature UV-vis spectroscopy. Finally, a plausible mechanism for the formation of BaO-NRs is also discussed in this paper.

The co-evolution of social institutions, demography, and large-scale human cooperation.

PubMed

Powers, Simon T; Lehmann, Laurent

2013-11-01

Human cooperation is typically coordinated by institutions, which determine the outcome structure of the social interactions individuals engage in. Explaining the Neolithic transition from small- to large-scale societies involves understanding how these institutions co-evolve with demography. We study this using a demographically explicit model of institution formation in a patch-structured population. Each patch supports both social and asocial niches. Social individuals create an institution, at a cost to themselves, by negotiating how much of the costly public good provided by cooperators is invested into sanctioning defectors. The remainder of their public good is invested in technology that increases carrying capacity, such as irrigation systems. We show that social individuals can invade a population of asocials, and form institutions that support high levels of cooperation. We then demonstrate conditions where the co-evolution of cooperation, institutions, and demographic carrying capacity creates a transition from small- to large-scale social groups. © 2013 John Wiley & Sons Ltd/CNRS.

HIGH-k GATE DIELECTRIC: AMORPHOUS Ta/La2O3 FILMS GROWN ON Si AT LOW PRESSURE

NASA Astrophysics Data System (ADS)

Bahari, Ali; Khorshidi, Zahra

2014-09-01

In the present study, Ta/La2O3 films (La2O3 doped with Ta2O5) as a gate dielectric were prepared using a sol-gel method at low pressure. Ta/La2O3 film has some hopeful properties as a gate dielectric of logic device. The structure and morphology of Ta/La2O3 films were studied using X-ray diffraction (XRD), atomic force microscopy (AFM) and scanning electron microscopy (SEM). Electrical properties of films were performed using capacitance-voltage (C-V) and current density-voltage (J-V) measurements. The optical bandgap of samples was studied by UV-visible optical absorbance measurement. The optical bandgap, Eopt, is determined from the absorbance spectra. The obtained results show that Ta/La2O3 film as a good gate dielectric has amorphous structure, good thermal stability, high dielectric constant (≈ 25), low leakage current and wide bandgap (≈ 4.7 eV).

Antimalarial benzoheterocyclic 4-aminoquinolines: Structure-activity relationship, in vivo evaluation, mechanistic and bioactivation studies.

PubMed

Ongarora, Dennis S B; Strydom, Natasha; Wicht, Kathryn; Njoroge, Mathew; Wiesner, Lubbe; Egan, Timothy J; Wittlin, Sergio; Jurva, Ulrik; Masimirembwa, Collen M; Chibale, Kelly

2015-09-01

A novel class of benzoheterocyclic analogues of amodiaquine designed to avoid toxic reactive metabolite formation was synthesized and evaluated for antiplasmodial activity against K1 (multidrug resistant) and NF54 (sensitive) strains of the malaria parasite Plasmodium falciparum. Structure-activity relationship studies led to the identification of highly promising analogues, the most potent of which had IC50s in the nanomolar range against both strains. The compounds further demonstrated good in vitro microsomal metabolic stability while those subjected to in vivo pharmacokinetic studies had desirable pharmacokinetic profiles. In vivo antimalarial efficacy in Plasmodium berghei infected mice was evaluated for four compounds, all of which showed good activity following oral administration. In particular, compound 19 completely cured treated mice at a low multiple dose of 4×10mg/kg. Mechanistic and bioactivation studies suggest hemozoin formation inhibition and a low likelihood of forming quinone-imine reactive metabolites, respectively. Copyright © 2015 Elsevier Ltd. All rights reserved.

Polyethylenimine/silk fibroin multilayers deposited nanofibrics for cell culture.

PubMed

Ye, Xinguo; Li, Sheng; Chen, Xuanxuan; Zhan, Yingfei; Li, Xiaonan

2017-01-01

Scaffold with good three-dimensional (3D) structure and appropriate surface modification is essential to tissue regeneration in the treatment of tissue or organ failure. Silk fibroin (SF) is a promising scaffolding material with high biocompatibility, cytocompatibility, biodegradability and flexibility. In this study, positively charged polyethylenimine (PEI) and negatively charged SF assembled alternately onto cellulose nanofibrous substrates hydrolyzed from electrospun cellulose acetate nanofibrous mats. The obtained nanofibrous membranes modified with multiple layers of PEI/SF were characterized by field emission scanning electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy and thermogravimetric analysis. L929 cells were applied to examine the cytocompatibility of PEI/SF coated membranes. The results demonstrated that the nanofibrous membranes after modification with multiple layers of PEI/SF maintained 3D nanofibrous structure, and cells cultured on them showed good adherence and spreading on them as well, which indicated that PEI/SF coated membranes had potential application in tissue engineering. Copyright © 2016 Elsevier B.V. All rights reserved.

The Improvement of Utilization Ratio of Metal Organic Sources for the Low Cost Preparation of MOCVD-synthesized YBCO Films based on a Self-heating Technology

NASA Astrophysics Data System (ADS)

Zhao, Ruipeng; Liu, Qing; Xia, Yudong; Tao, Bowan; Li, Yanrong

2017-12-01

We have successfully applied metal organic chemical vapor deposition (MOCVD) to synthesize biaxially textured YBa2Cu3O7-δ (YBCO) superconducting films on the templates of LaMnO3/epitaxial MgO/IBAD-MgO/solution deposition planarization (SDP) Y2O3/Hastelloy tape. The YBCO films have obtained dense and smooth surface with good structure and performance. A new self-heating method, which replaced the conventional heating-wire radiation heating method, has been used to heat the Hastelloy metal tapes by us. Compared with the heating-wire radiation heating method, the self-heating method shows higher energy efficiency and lower power consumption, which has good advantage to simplify the structure of the MOCVD system. Meanwhile, the utilization ratio of metal organic sources can be increased from 6% to 20% through adopting the new self-heating method. Then the preparation cost of the YBCO films can be also greatly reduced.

Visible light assisted degradation of organic dye using Ag{sub 3}PO{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhanabal, R.; Bose, A. Chandra, E-mail: acbose@nitt.edu; Velmathi, S.

2015-06-24

The study of visible light photodegradation of organic dye Methylene Blue (MB) have been investigated using silver phosphate (Ag{sub 3}PO{sub 4}) as a photocatalyst which is good efficient material for photocatalytic reaction. The simple ion-exchange method is used to prepare Ag{sub 3}PO{sub 4}. The structure of the material have been confirmed using X-ray diffraction which shows cubic structure of Ag{sub 3}PO{sub 4}. The functional group of the Ag{sub 3}PO{sub 4} has been verified by Fourier transform infrared spectroscopy. The bandgap of Ag{sub 3}PO{sub 4} is calculated using kubelka-munk function from the ultra violet-visible diffuse reflectance spectroscopy, the absorption of Ag{submore » 3}PO{sub 4} starts from 470 nm. Under simulated visible light irradiation, Ag{sub 3}PO{sub 4} catalyst exhibits good catalytic ability for degrading MB dye.« less

From phenothiazine to 3-phenyl-1,4-benzothiazine derivatives as inhibitors of the Staphylococcus aureus NorA multidrug efflux pump.

PubMed

Sabatini, Stefano; Kaatz, Glenn W; Rossolini, Gian Maria; Brandini, David; Fravolini, Arnaldo

2008-07-24

Overexpression of efflux pumps is an important mechanism by which bacteria evade effects of substrate antimicrobial agents and inhibition of such pumps is a promising strategy to circumvent this resistance mechanism. NorA is a Staphylococcus aureus multidrug efflux pump, the activity of which confers decreased susceptibility to many structurally unrelated agents, including fluoroquinolones, resulting in a multidrug resistant (MDR) phenotype. In this work, a series of 1,4-benzothiazine derivatives were designed and synthesized as a minimized structural template of phenothiazine MDR efflux pump inhibitors (EPIs) in an effort to identify more potent S. aureus NorA EPIs. Almost all derivatives evaluated showed good activity in combination with ciprofloxacin against S. aureus ATCC 25923; some were capable of completely restoring ciprofloxacin activity in a norA-overexpressing strain (SA-K2378). Compounds 6k and 7j displayed good activity against SA-1199B, a strain that also overexpresses norA, in an ethidium bromide (EtBr) efflux inhibition assay.

Mindful attention and awareness: relationships with psychopathology and emotion regulation.

PubMed

Gregório, Sónia; Pinto-Gouveia, José

2013-01-01

The growing interest in mindfulness from the scientific community has originated several self-report measures of this psychological construct. The Mindful Attention and Awareness Scale (MAAS) is a self-report measure of mindfulness at a trait-level. This paper aims at exploring MAAS psychometric characteristics and validating it for the Portuguese population. The first two studies replicate some of the original author's statistical procedures in two different samples from the Portuguese general community population, in particular confirmatory factor analyses. Results from both analyses confirmed the scale single-factor structure and indicated a very good reliability. Moreover, cross-validation statistics showed that this single-factor structure is valid for different respondents from the general community population. In the third study the Portuguese version of the MAAS was found to have good convergent and discriminant validities. Overall the findings support the psychometric validity of the Portuguese version of MAAS and suggest this is a reliable self-report measure of trait-mindfulness, a central construct in Clinical Psychology research and intervention fields.

Angular distributions for H- formation in single collisions of H+ on Mg

NASA Astrophysics Data System (ADS)

Alvarez, I.; Cisneros, C.; Russek, A.

1982-07-01

Absolute differential cross sections have been measured for H- formation in single collisions of H+ on Mg in the energy range from 0.5 to 5.0 keV. Total cross sections, obtained by direct integration of these differential cross sections, are in good agreement with earlier total-cross-section measurements of Morgan and Eriksen in the energy range common to the two experiments and are in good agreement with the calculated total cross sections of Olson and Liu. The differential cross sections are strongly peaked in the forward direction. The functional form and scaling properties of this forward peak strongly indicate that it is a glory maximum, which occurs when the classical deflection function changes over from attractive to repulsive at some finite impact parameter. The differential cross sections from 1.0 to 5.0 keV show no other structure, but below 1.0 keV a τ-dependent structure is observed which becomes more pronounced as the collision energy decreases. 1982 The American Physical Society.

Structure of highly asymmetric hard-sphere mixtures: an efficient closure of the Ornstein-Zernike equations.

PubMed

Amokrane, S; Ayadim, A; Malherbe, J G

2005-11-01

A simple modification of the reference hypernetted chain (RHNC) closure of the multicomponent Ornstein-Zernike equations with bridge functions taken from Rosenfeld's hard-sphere bridge functional is proposed. Its main effect is to remedy the major limitation of the RHNC closure in the case of highly asymmetric mixtures--the wide domain of packing fractions in which it has no solution. The modified closure is also much faster, while being of similar complexity. This is achieved with a limited loss of accuracy, mainly for the contact value of the big sphere correlation functions. Comparison with simulation shows that inside the RHNC no-solution domain, it provides a good description of the structure, while being clearly superior to all the other closures used so far to study highly asymmetric mixtures. The generic nature of this closure and its good accuracy combined with a reduced no-solution domain open up the possibility to study the phase diagram of complex fluids beyond the hard-sphere model.

Polycrystalline BiFeO{sub 3} thin film synthesized via sol-gel assisted spin coating technique for photosensitive application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bogle, K. A., E-mail: kashinath.bogle@gmail.com; Narwade, R. D.; Mahabole, M. P.

2016-05-06

We are reporting photosensitivity property of BiFeO{sub 3} thin film under optical illumination. The thin film used for photosensitivity work was fabricated via sol-gel assisted spin coating technique. I-V measurements on the Cu/BiFeO{sub 3}/Al structure under dark condition show a good rectifying property and show dramatic blue shit in threshold voltage under optical illumination. The microstructure, morphology and elemental analysis of the films were characterized by using XRD, UV-Vis, FTIR, SEM and EDS.

Probing porous media with gas diffusion NMR

NASA Technical Reports Server (NTRS)

Mair, R. W.; Wong, G. P.; Hoffmann, D.; Hurlimann, M. D.; Patz, S.; Schwartz, L. M.; Walsworth, R. L.

1999-01-01

We show that gas diffusion nuclear magnetic resonance (GD-NMR) provides a powerful technique for probing the structure of porous media. In random packs of glass beads, using both laser-polarized and thermally polarized xenon gas, we find that GD-NMR can accurately measure the pore space surface-area-to-volume ratio, S/V rho, and the tortuosity, alpha (the latter quantity being directly related to the system's transport properties). We also show that GD-NMR provides a good measure of the tortuosity of sandstone and complex carbonate rocks.

Drosophila melanogaster deoxyribonucleoside kinase activates gemcitabine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Knecht, Wolfgang; Mikkelsen, Nils Egil; Clausen, Anders Ranegaard

2009-05-01

Drosophila melanogaster multisubstrate deoxyribonucleoside kinase (Dm-dNK) can additionally sensitize human cancer cell lines towards the anti-cancer drug gemcitabine. We show that this property is based on the Dm-dNK ability to efficiently phosphorylate gemcitabine. The 2.2 A resolution structure of Dm-dNK in complex with gemcitabine shows that the residues Tyr70 and Arg105 play a crucial role in the firm positioning of gemcitabine by extra interactions made by the fluoride atoms. This explains why gemcitabine is a good substrate for Dm-dNK.

Preparation and biological properties of a novel composite scaffold of nano-hydroxyapatite/chitosan/carboxymethyl cellulose for bone tissue engineering

PubMed Central

Liuyun, Jiang; Yubao, Li; Chengdong, Xiong

2009-01-01

In this study, we report the physico-chemical and biological properties of a novel biodegradable composite scaffold made of nano-hydroxyapatite and natural derived polymers of chitosan and carboxymethyl cellulose, namely, n-HA/CS/CMC, which was prepared by freeze-drying method. The physico-chemical properties of n-HA/CS/CMC scaffold were tested by infrared absorption spectra (IR), transmission electron microscope(TEM), scanning electron microscope(SEM), universal material testing machine and phosphate buffer solution (PBS) soaking experiment. Besides, the biological properties were evaluated by MG63 cells and Mesenchymal stem cells (MSCs) culture experiment in vitro and a short period implantation study in vivo. The results show that the composite scaffold is mainly formed through the ionic crossing-linking of the two polyions between CS and CMC, and n-HA is incorporated into the polyelectrolyte matrix of CS-CMC without agglomeration, which endows the scaffold with good physico-chemical properties such as highly interconnected porous structure, high compressive strength and good structural stability and degradation. More important, the results of cells attached, proliferated on the scaffold indicate that the scaffold is non-toxic and has good cell biocompatibility, and the results of implantation experiment in vivo further confirm that the scaffold has good tissue biocompatibility. All the above results suggest that the novel degradable n-HA/CS/CMC composite scaffold has a great potential to be used as bone tissue engineering material. PMID:19594953

Atomic scale simulations of vapor cooled carbon clusters

NASA Astrophysics Data System (ADS)

Bogana, M. P.; Colombo, L.

2007-03-01

By means of atomistic simulations we observed the formation of many topologically non-equivalent carbon clusters formed by the condensation of liquid droplets, including: (i) standard fullerenes and onion-like structures, (ii) clusters showing extremely complex surfaces with both positive and negative curvatures and (iii) complex endohedral structures. In this work we offer a thorough structural characterization of the above systems, as well as an attempt to correlate the resulting structure to the actual protocol of growth. The IR and Raman responses of some exotic linear carbon structures have been further investigated, finding good agreement with experimental evidence of carbinoid structures in cluster-assembled films. Towards the aim of fully understanding the process of cluster-to-cluster coalescence dynamics, we further simulated an aerosol of amorphous carbon clusters at controlled temperatures. Various annealing temperatures and times have been observed, identifying different pathways for cluster ripening, ranging from simple coalescence to extensive reconstruction.

Reliability and Validity of Assessing User Satisfaction With Web-Based Health Interventions

PubMed Central

Lehr, Dirk; Reis, Dorota; Vis, Christiaan; Riper, Heleen; Berking, Matthias; Ebert, David Daniel

2016-01-01

Background The perspective of users should be taken into account in the evaluation of Web-based health interventions. Assessing the users’ satisfaction with the intervention they receive could enhance the evidence for the intervention effects. Thus, there is a need for valid and reliable measures to assess satisfaction with Web-based health interventions. Objective The objective of this study was to analyze the reliability, factorial structure, and construct validity of the Client Satisfaction Questionnaire adapted to Internet-based interventions (CSQ-I). Methods The psychometric quality of the CSQ-I was analyzed in user samples from 2 separate randomized controlled trials evaluating Web-based health interventions, one from a depression prevention intervention (sample 1, N=174) and the other from a stress management intervention (sample 2, N=111). At first, the underlying measurement model of the CSQ-I was analyzed to determine the internal consistency. The factorial structure of the scale and the measurement invariance across groups were tested by multigroup confirmatory factor analyses. Additionally, the construct validity of the scale was examined by comparing satisfaction scores with the primary clinical outcome. Results Multigroup confirmatory analyses on the scale yielded a one-factorial structure with a good fit (root-mean-square error of approximation =.09, comparative fit index =.96, standardized root-mean-square residual =.05) that showed partial strong invariance across the 2 samples. The scale showed very good reliability, indicated by McDonald omegas of .95 in sample 1 and .93 in sample 2. Significant correlations with change in depressive symptoms (r=−.35, P<.001) and perceived stress (r=−.48, P<.001) demonstrated the construct validity of the scale. Conclusions The proven internal consistency, factorial structure, and construct validity of the CSQ-I indicate a good overall psychometric quality of the measure to assess the user’s general satisfaction with Web-based interventions for depression and stress management. Multigroup analyses indicate its robustness across different samples. Thus, the CSQ-I seems to be a suitable measure to consider the user’s perspective in the overall evaluation of Web-based health interventions. PMID:27582341

Reliability and Validity of Assessing User Satisfaction With Web-Based Health Interventions.

PubMed

Boß, Leif; Lehr, Dirk; Reis, Dorota; Vis, Christiaan; Riper, Heleen; Berking, Matthias; Ebert, David Daniel

2016-08-31

The perspective of users should be taken into account in the evaluation of Web-based health interventions. Assessing the users' satisfaction with the intervention they receive could enhance the evidence for the intervention effects. Thus, there is a need for valid and reliable measures to assess satisfaction with Web-based health interventions. The objective of this study was to analyze the reliability, factorial structure, and construct validity of the Client Satisfaction Questionnaire adapted to Internet-based interventions (CSQ-I). The psychometric quality of the CSQ-I was analyzed in user samples from 2 separate randomized controlled trials evaluating Web-based health interventions, one from a depression prevention intervention (sample 1, N=174) and the other from a stress management intervention (sample 2, N=111). At first, the underlying measurement model of the CSQ-I was analyzed to determine the internal consistency. The factorial structure of the scale and the measurement invariance across groups were tested by multigroup confirmatory factor analyses. Additionally, the construct validity of the scale was examined by comparing satisfaction scores with the primary clinical outcome. Multigroup confirmatory analyses on the scale yielded a one-factorial structure with a good fit (root-mean-square error of approximation =.09, comparative fit index =.96, standardized root-mean-square residual =.05) that showed partial strong invariance across the 2 samples. The scale showed very good reliability, indicated by McDonald omegas of .95 in sample 1 and .93 in sample 2. Significant correlations with change in depressive symptoms (r=-.35, P<.001) and perceived stress (r=-.48, P<.001) demonstrated the construct validity of the scale. The proven internal consistency, factorial structure, and construct validity of the CSQ-I indicate a good overall psychometric quality of the measure to assess the user's general satisfaction with Web-based interventions for depression and stress management. Multigroup analyses indicate its robustness across different samples. Thus, the CSQ-I seems to be a suitable measure to consider the user's perspective in the overall evaluation of Web-based health interventions.

Investigation of negative permeability metamaterials for wireless power transfer

NASA Astrophysics Data System (ADS)

Xin, Wenhui; Mi, Chunting Chris; He, Fei; Jiang, Meng; Hua, Dengxin

2017-11-01

In order to enhance the transmission efficiency of wireless power transfer (WPT), a negative permeability metamaterials (NPM) with a structure of honeycomb composed by units of hexagon-shaped spirals copper is proposed in this paper. The unit parameters of the NPM are optimized, to make sure the negative permeability at the special frequency. The S-parameters of the designed NPM are measured by a network analyzer and the permeability is extracted, it shows the honeycomb NPM has a negative permeability at 6.43 MHz. A two-coil WPT is setup and the transmission efficiency of WPT embedded with NPM at the different position and with different structure are investigated. The measured results show that the 2-slab honeycomb NPM have a good perform compared with the 1-slab NPM, and the efficiency can be increased up to 51%. The results show that honeycomb NPM embedded in the WPT help to improve the transmission efficiency remarkable.

Effect of doping of tin on optoelectronic properties of indium oxide: DFT study

NASA Astrophysics Data System (ADS)

Tripathi, Madhvendra Nath

2015-06-01

Indium tin oxide is widely used transparent conductor. Experimentally observed that 6% tin doping in indium oxide is suitable for optoelectronic applications and more doping beyond this limit degrades the optoelectronic property. The stoichiometry (In32-xSnxO48+x/2; x=0-6) is taken to understand the change in lattice parameter, electronic structure, and optical property of ITO. It is observed that lattice parameter increases and becomes constant after 6% tin doping that is in good agreement of the experimental observation. The electronic structure calculation shows that the high tin doping in indium oxide adversely affects the dispersive nature of the bottom of conduction band of pure indium oxide and decreases the carrier mobility. Optical calculations show that transmittance goes down upto 60% for the tin concentration more than 6%. The present paper shows that how more than 6% tin doping in indium oxide adversely affects the optoelectronic property of ITO.

Significant Scales in Community Structure

NASA Astrophysics Data System (ADS)

Traag, V. A.; Krings, G.; van Dooren, P.

2013-10-01

Many complex networks show signs of modular structure, uncovered by community detection. Although many methods succeed in revealing various partitions, it remains difficult to detect at what scale some partition is significant. This problem shows foremost in multi-resolution methods. We here introduce an efficient method for scanning for resolutions in one such method. Additionally, we introduce the notion of ``significance'' of a partition, based on subgraph probabilities. Significance is independent of the exact method used, so could also be applied in other methods, and can be interpreted as the gain in encoding a graph by making use of a partition. Using significance, we can determine ``good'' resolution parameters, which we demonstrate on benchmark networks. Moreover, optimizing significance itself also shows excellent performance. We demonstrate our method on voting data from the European Parliament. Our analysis suggests the European Parliament has become increasingly ideologically divided and that nationality plays no role.

Massive integration of diverse protein quality assessment methods to improve template based modeling in CASP11

PubMed Central

Cao, Renzhi; Bhattacharya, Debswapna; Adhikari, Badri; Li, Jilong; Cheng, Jianlin

2015-01-01

Model evaluation and selection is an important step and a big challenge in template-based protein structure prediction. Individual model quality assessment methods designed for recognizing some specific properties of protein structures often fail to consistently select good models from a model pool because of their limitations. Therefore, combining multiple complimentary quality assessment methods is useful for improving model ranking and consequently tertiary structure prediction. Here, we report the performance and analysis of our human tertiary structure predictor (MULTICOM) based on the massive integration of 14 diverse complementary quality assessment methods that was successfully benchmarked in the 11th Critical Assessment of Techniques of Protein Structure prediction (CASP11). The predictions of MULTICOM for 39 template-based domains were rigorously assessed by six scoring metrics covering global topology of Cα trace, local all-atom fitness, side chain quality, and physical reasonableness of the model. The results show that the massive integration of complementary, diverse single-model and multi-model quality assessment methods can effectively leverage the strength of single-model methods in distinguishing quality variation among similar good models and the advantage of multi-model quality assessment methods of identifying reasonable average-quality models. The overall excellent performance of the MULTICOM predictor demonstrates that integrating a large number of model quality assessment methods in conjunction with model clustering is a useful approach to improve the accuracy, diversity, and consequently robustness of template-based protein structure prediction. PMID:26369671

Molecular weight distribution of polysaccharides from edible seaweeds by high-performance size-exclusion chromatography (HPSEC).

PubMed

Gómez-Ordóñez, Eva; Jiménez-Escrig, Antonio; Rupérez, Pilar

2012-05-15

Biological properties of polysaccharides from seaweeds are related to their composition and structure. Many factors such as the kind of sugar, type of linkage or sulfate content of algal biopolymers exert an influence in the relationship between structure and function. Besides, the molecular weight (MW) also plays an important role. Thus, a simple, reliable and fast HPSEC method with refractive index detection was developed and optimized for the MW estimation of soluble algal polysaccharides. Chromatogram shape and repeatability of retention time was considerably improved when sodium nitrate was used instead of ultrapure water as mobile phase. Pullulan and dextran standards of different MW were used for method calibration and validation. Also, main polysaccharide standards from brown (alginate, fucoidan, laminaran) and red seaweeds (kappa- and iota-carrageenan) were used for quantification and method precision and accuracy. Relative standard deviation (RSD) of repeatability for retention time, peak areas and inter-day precision was below 0.7%, 2.5% and 2.6%, respectively, which indicated good repeatability and precision. Recoveries (96.3-109.8%) also showed its fairly good accuracy. Regarding linearity, main polysaccharide standards from brown or red seaweeds showed a highly satisfactory correlation coefficient (r>0.999). Moreover, a good sensitivity was shown, with corresponding limits of detection and quantitation in mg/mL of 0.05-0.21 and 0.16-0.31, respectively. The method was applied to the MW estimation of standard algal polysaccharides, as well as to the soluble polysaccharide fractions from the brown seaweed Saccharina latissima and the red Mastocarpus stellatus, respectively. Although distribution of molecular weight was broad, the good repeatability for retention time provided a good precision in MW estimation of polysaccharides. Water- and alkali-soluble fractions from S. latissima ranged from very high (>2400 kDa) to low MW compounds (<6 kDa); this high heterogeneity could be attributable to the complex polysaccharide composition of brown algae. Regarding M. stellatus, sulfated galactans followed a descending order of MW (>1400 kDa to <10 kDa), related to the different solubility of carrageenans in red seaweeds. In summary, the method developed allows for the molecular weight analysis of seaweed polysaccharides with very good precision, accuracy, linearity and sensitivity within a short time. Copyright © 2012 Elsevier B.V. All rights reserved.

Structure and Mechanical Properties of Al-Cu-Fe-X Alloys with Excellent Thermal Stability.

PubMed

Školáková, Andrea; Novák, Pavel; Mejzlíková, Lucie; Průša, Filip; Salvetr, Pavel; Vojtěch, Dalibor

2017-11-05

In this work, the structure and mechanical properties of innovative Al-Cu-Fe based alloys were studied. We focused on preparation and characterization of rapidly solidified and hot extruded Al-Cu-Fe, Al-Cu-Fe-Ni and Al-Cu-Fe-Cr alloys. The content of transition metals affects mechanical properties and structure. For this reason, microstructure, phase composition, hardness and thermal stability have been investigated in this study. The results showed exceptional thermal stability of these alloys and very good values of mechanical properties. Alloying by chromium ensured the highest thermal stability, while nickel addition refined the structure of the consolidated alloy. High thermal stability of all tested alloys was described in context with the transformation of the quasicrystalline phases to other types of intermetallics.

Structure and Mechanical Properties of Al-Cu-Fe-X Alloys with Excellent Thermal Stability

PubMed Central

Školáková, Andrea; Novák, Pavel; Mejzlíková, Lucie; Průša, Filip; Salvetr, Pavel; Vojtěch, Dalibor

2017-01-01

In this work, the structure and mechanical properties of innovative Al-Cu-Fe based alloys were studied. We focused on preparation and characterization of rapidly solidified and hot extruded Al-Cu-Fe, Al-Cu-Fe-Ni and Al-Cu-Fe-Cr alloys. The content of transition metals affects mechanical properties and structure. For this reason, microstructure, phase composition, hardness and thermal stability have been investigated in this study. The results showed exceptional thermal stability of these alloys and very good values of mechanical properties. Alloying by chromium ensured the highest thermal stability, while nickel addition refined the structure of the consolidated alloy. High thermal stability of all tested alloys was described in context with the transformation of the quasicrystalline phases to other types of intermetallics. PMID:29113096

The structural characteristics of inflatable beams

NASA Astrophysics Data System (ADS)

Wicker, William J.

1992-08-01

Two inflatable beams are designed and fabricated from polyethylene of ultrahigh molecular weight, and the structures are tested against similar composite and metal-alloy tubes. Specific attention is given to the choice of material that insures material stiffness, good strength-to-weight ratio, creep resistance, and durability. A cloth beam is built from a commercial extended-chain polyethylene fiber, and the inflated beams are tested by means of three- and four-point loading to measure bending and shear deformation. Comparing geometrically similar structures shows that the fabric beams can be about 35 percent as stiff as aluminum for small deflections. The inflatable beams have elastic stiffness coefficients five and two times higher than those for nylon and polyester tubes, respectively. Inflatable structures are concluded to hold promise for lightweight aerospace applications which demand small storage areas.

Unusual folded structures for a tethered squaraine-cholesterol derivative in Langmuir-Blodgett films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stanescu, M.; Samha, H.; Perlstein, J.

2000-01-11

A squaraine-cholesterol diad, 1, which has been found to be a good gelator, has been studied in films at the air-water interface and in supported Langmuir-Blodgett films. Both experimental observations and simulations are consistent with a low-energy folded structure in which there are attractive noncovalent interactions between the squaraine chromophore and the steroid. Although different structures seem likely for 1 in both the crystal and organogels, the present studies suggest that the folded structure exists in both uncompressed and compressed films at the air-water interface and in supported LB films. In both environments the squaraine chromophore shows evidence of squaraine-squarainemore » aggregation; both J and H aggregates are indicated depending upon the conditions imposed upon the film.« less

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material.

PubMed

Zhao, Xin; Wang, Cai-Zhuang; Kim, Minsung; Ho, Kai-Ming

2017-12-04

Fe-cluster-based crystal structures are predicted for chalcogenides Fe 3 X 4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe 3 X 4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe 3 Te 4 can be a good candidate as a rare-earth-free permanent magnet and Fe 3 S 4 can be a magnetic nodal-line topological material.

Porous hydrogels from shark skin collagen crosslinked under dense carbon dioxide atmosphere.

PubMed

Fernandes-Silva, Susana; Moreira-Silva, Joana; Silva, Tiago H; Perez-Martin, Ricardo I; Sotelo, Carmen G; Mano, João F; Duarte, Ana Rita C; Reis, Rui L

2013-11-01

The possibility to fabricate marine collagen porous structures crosslinked with genipin under high pressure carbon dioxide is investigated. Collagen from shark skin is used to prepare pre-scaffolds by freeze-drying. The poor stability of the structures and low mechanical properties require crosslinking of the structures. Under dense CO2 atmosphere, crosslinking of collagen pre-scaffolds is allowed for 16 h. Additionally, the hydrogels are foamed and the scaffolds obtained present a highly porous structure. In vitro cell culture tests performed with a chondrocyte-like cell line show good cell adherence and proliferation, which is a strong indication of the potential of these scaffolds to be used in tissue cartilage tissue engineering. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of structure switching aptamer assay for detection of aflatoxin M1 in milk sample.

PubMed

Sharma, Atul; Catanante, Gaëlle; Hayat, Akhtar; Istamboulie, Georges; Ben Rejeb, Ines; Bhand, Sunil; Marty, Jean Louis

2016-09-01

The discovery of in-vitro systematic evolution of ligands by exponential enrichment (SELEX) process has considerably broaden the utility of aptamer as bio-recognition element, providing the high binding affinity and specificity against the target analytes. Recent research has focused on the development of structure switching signaling aptamer assay, transducing the aptamer- target recognition event into an easily detectable signal. In this paper, we demonstrate the development of structure switching aptamer assay for determination of aflatoxin M1 (AFM1) employing the quenching-dequenching mechanism. Hybridization of fluorescein labelled anti-AFM1 aptamer (F-aptamer) with TAMRA labelled complementary sequences (Q-aptamer) brings the fluorophore and the quencher into close proximity, which results in maximum fluorescence quenching. On addition of AFM1, the target induced conformational formation of antiparallel G-quadruplex aptamer-AFM1 complex results in fluorescence recovery. Under optimized experimental conditions, the developed method showed the good linearity with limit of detection (LOD) at 5.0ngkg(-1) for AFM1. The specificity of the sensing platform was carefully investigated against aflatoxin B1 (AFB1) and ochratoxin A (OTA). The developed assay platform showed the high specificity towards AFM1. The practical application of the developed aptamer assay was verified for detection of AFM1 in spiked milk samples. Good recoveries were obtained in the range from 94.40% to 95.28% (n=3) from AFM1 spiked milk sample. Copyright © 2016. Published by Elsevier B.V.

Structure, stability, thermodynamic properties, and infrared spectra of the protonated water octamer H(+)(H2O)8.

PubMed

Karthikeyan, S; Park, Mina; Shin, Ilgyou; Kim, Kwang S

2008-10-16

We investigated various two-dimensional (2D) and three-dimensional (3D) structures of H (+)(H 2O) 8, using density functional theory (DFT), Moller-Plesset second-order perturbation theory (MP2), and coupled cluster theory with single, double, and perturbative triple excitations (CCSD(T)). The 3D structure is more stable than the 2D structure at all levels of theory on the Born-Oppenheimer surface. With the zero-point energy (ZPE) correction, the predicted structure varies depending on the level of theory. The DFT employing Becke's three parameters with Lee-Yang-Parr functionals (B3LYP) favors the 2D structure. At the complete basis set (CBS) limit, the MP2 calculation favors the 3D structure by 0.29 kcal/mol, and the CCSD(T) calculation favors the 3D structure by 0.27 kcal/mol. It is thus expected that both 2D and 3D structures are nearly isoenergetic near 0 K. At 100 K, all the calculations show that the 2D structure is much more stable in free binding energy than the 3D structure. The DFT and MP2 vibrational spectra of the 2D structure are consistent with the experimental spectra. First-principles Car-Parrinello molecular dynamics (CPMD) simulations show that the 2D Zundel-type vibrational spectra are in good agreement with the experiment.

Quantitative structure activity relationship studies of sulfamide derivatives as carbonic anhydrase inhibitor: as antiglaucoma agents.

PubMed

Kumar, Surendra; Singh, Vineet; Tiwari, Meena

2007-07-01

Selective inhibition of ciliary process enzyme i.e. Carbonic Anhydrase-II is an excellent approach in reducing elevated intraocular pressure, thus treating glaucoma. Due to characteristic physicochemical properties of sulphonamide (Inhibition of Carbonic Anhydrase), they are clinically effective against glaucoma. But the non-specificity of sulphonamide derivatives to isozyme, leads to a range of side effects. Presently, the absence of comparative studies related to the binding of the sulphonamides as inhibitors to CA isozymes limits their use. In this paper we have represented "Three Dimensional Quantitative Structure Activity Relationship" study to characterize structural features of Sulfamide derivative [RR'NSO(2)NH(2)] as inhibitors, that are required for selective binding of carbonic anhydrase isozymes (CAI and CAII). In the analysis, stepwise multiple linear regression was performed using physiochemical parameters as independent variable and CA-I and CA-II inhibitory activity as dependent variable, respectively. The best multiparametric QSAR model obtained for CA-I inhibitory activity shows good statistical significance (r= 0.9714) and predictability (Q(2)=0.8921), involving the Electronic descriptors viz. Highest Occupied Molecular Orbital, Lowest Unoccupied Molecular Orbital and Steric descriptors viz. Principal moment of Inertia at X axis. Similarly, CA-II inhibitory activity also shows good statistical significance (r=0.9644) and predictability (Q(2)=0.8699) involving aforementioned descriptors. The predictive power of the model was successfully tested externally using a set of six compounds as test set for CA-I inhibitory activity and a set of seven compounds in case of CA-II inhibitory activity with good predictive squared correlation coefficient, r(2)(pred)=0.6016 and 0.7662, respectively. Overview of analysis favours substituents with high electronegativity and less bulk at R and R' positions of the parent nucleus, provides a basis to design new Sulfamide derivatives possessing potent and selective carbonic anhydrase-II inhibitory activity.

Ballistic-electron-emission spectroscopy of Al{sub x}Ga{sub 1{minus}x}As/GaAs heterostructures: Conduction-band offsets, transport mechanisms, and band-structure effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

OShea, J.J.; Brazel, E.G.; Rubin, M.E.

1997-07-01

We report an extensive investigation of semiconductor band-structure effects in single-barrier Al{sub x}Ga{sub 1{minus}x}As/GaAs heterostructures using ballistic-electron-emission spectroscopy (BEES). The transport mechanisms in these single-barrier structures were studied systematically as a function of temperature and Al composition over the full compositional range (0{le}x{le}1). The initial ({Gamma}) BEES thresholds for Al{sub x}Ga{sub 1{minus}x}As single barriers with 0{le}x{le}0.42 were extracted using a model which includes the complete transmission probability of the metal-semiconductor interface and the semiconductor heterostructure. Band offsets measured by BEES are in good agreement with previous measurements by other techniques which demonstrates the accuracy of this technique. BEES measurements atmore » 77 K give the same band-offset values as at room temperature. When a reverse bias is applied to the heterostructures, the BEES thresholds shift to lower voltages in good agreement with the expected bias-induced band-bending. In the indirect band-gap regime ({ital x}{gt}0.45), spectra show a weak ballistic-electron-emission microscopy current contribution due to intervalley scattering through Al{sub x}Ga{sub 1{minus}x}As {ital X} valley states. Low-temperature spectra show a marked reduction in this intervalley current component, indicating that intervalley phonon scattering at the GaAs/Al{sub x}Ga{sub 1{minus}x}As interface produces a significant fraction of this{ital X} valley current. A comparison of the BEES thresholds with the expected composition dependence of the Al{sub x}Ga{sub 1{minus}x}As {Gamma}, {ital L}, and {ital X} points yields good agreement over the entire composition range. {copyright} {ital 1997} {ital The American Physical Society}« less

The Health Behavior Checklist: Factor structure in community samples and validity of a revised good health practices scale.

PubMed

Hampson, Sarah E; Edmonds, Grant W; Goldberg, Lewis R

2017-01-01

This study examined the factor structure and predictive validity of the commonly used multidimensional Health Behavior Checklist. A three-factor structure was found in two community samples that included men and women. The new 16-item Good Health Practices scale and the original Wellness Maintenance scale were the only Health Behavior Checklist scales to be related to cardiovascular and metabolic risk factors. While the other Health Behavior Checklist scales require further validation, the Good Health Practices scale could be used where more objective or longer measures are not feasible.

Synthesis and structure investigation of novel pyrimidine-2,4,6-trione derivatives of highly potential biological activity as anti-diabetic agent

NASA Astrophysics Data System (ADS)

Barakat, Assem; Soliman, Saied M.; Al-Majid, Abdullah Mohammed; Lotfy, Gehad; Ghabbour, Hazem A.; Fun, Hoong-Kun; Yousuf, Sammer; Choudhary, M. Iqbal; Wadood, Abdul

2015-10-01

Synthesis of (±)-1,3-dimethyl-5-(1-(3-nitrophenyl)-3-oxo-3-phenylpropyl)pyrimidine-2,4,6(1H,3H,5H)-trione (3) is reported. The structure of compound 3 was deduced by using spectroscopic methods, X-ray crystallography, and DFT calculations. The calculated geometric parameters were found to be in good agreement with the experimental data obtained from the X-ray structure. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and to study the different intramolecular charge transfer (ICT) interactions. The high LP(3)O6 →z BD*(2)O5-N3 ICT interaction energy (165.36 kcal/mol) indicated very strong n → π* electron delocalization while the small LP(2)O → BD*(1)C-H ICT interaction energies indicated that the C-H … O intramolecular interactions are weak. The 1H and 13C NMR chemical shifts calculated using GIAO method showed good agreement with the experimental data. The calculated electronic spectra of the studied compound using TD-DFT method showed intense electronic transition band at 243.9 nm (f = 0.2319) and a shoulder at 260.2 nm (f = 0.1483) which were due to H-4/H-2/H-1/H → L+2 and H-5 → L electronic excitations, respectively. Compound 3 (IC50 = 305 ± 3.8 μM) was identified as a potent inhibitor of α-glucosidase in vitro and showed several fold more inhibition than the standard drug acarbose (IC50 = 841 ± 1.73 μM). Molecular docking of the synthesized compound was discussed.

CdO thin films based on the annealing temperature differences prepared by sol-gel method and their heterojunction devices

NASA Astrophysics Data System (ADS)

Soylu, M.; Yazici, T.

2017-12-01

Undoped CdO films were prepared on glass substrate and p-type silicon wafer using sol-gel spin coating method. The structural and optical properties of the films were investigated as a function of the annealing temperature. X-ray diffraction (XRD) patterns reveal that the films are formed from CdO with cubic crystal structure and (1 1 1) preferred orientation. It is seen that good crystallinity is due to the high annealing temperature. The surface morphology of the CdO films was found to be depending on the annealing temperature, showing cauliflower like structure. Optical band gaps for annealing temperature of 250 °C and 450 °C were found to be 2.49 eV and 2.27 eV, respectively, showing a decrease with raising temperature. Optics parameters such as extinction coefficient, refractive index, and surface-volume energy loss were determined with spectrophotometric analysis as a function of annealing temperature. CdO/p-Si heterojunction structure showed weak rectifying behavior. The diode parameters were found to be depending on annealing temperature. The results are encouraging to get better conjunction with CdO thin film component at optimize annealing temperature.

X-ray diffraction, crystal structure, and spectral features of the optical susceptibilities of single crystals of the ternary borate oxide lead bismuth tetraoxide, PbBiBO4.

PubMed

Reshak, Ali Hussain; Kityk, I V; Auluck, S; Chen, Xuean

2009-05-14

The all-electron full-potential linearized augmented plane-wave method has been used for an ab initio theoretical study of the band structure, the spectral features of the optical susceptibilities, the density of states, and the electron charge density for PbBiBO4. Our calculations show that the valence-band maximum (VBM) and conduction-band minimum (CBM) are located at the center of the Brillouin zone, resulting in a direct energy gap of about 3.2 eV. We have synthesized the PbBiBO4 crystal by employing a conventional solid-state reaction method. The theoretical calculations in this work are based on the structure built from our measured atomic parameters. We should emphasize that the observed experimental X-ray diffraction (XRD) pattern is in good agreement with the theoretical one, confirming that our structural model is valid. Our calculated bond lengths show excellent agreement with the experimental data. This agreement is attributed to our use of full-potential calculations. The spectral features of the optical susceptibilities show a small positive uniaxial anisotropy.

Minimizing Cache Misses Using Minimum-Surface Bodies

NASA Technical Reports Server (NTRS)

Frumkin, Michael; VanderWijngaart, Rob; Biegel, Bryan (Technical Monitor)

2002-01-01

A number of known techniques for improving cache performance in scientific computations involve the reordering of the iteration space. Some of these reorderings can be considered as coverings of the iteration space with the sets having good surface-to-volume ratio. Use of such sets reduces the number of cache misses in computations of local operators having the iteration space as a domain. First, we derive lower bounds which any algorithm must suffer while computing a local operator on a grid. Then we explore coverings of iteration spaces represented by structured and unstructured grids which allow us to approach these lower bounds. For structured grids we introduce a covering by successive minima tiles of the interference lattice of the grid. We show that the covering has low surface-to-volume ratio and present a computer experiment showing actual reduction of the cache misses achieved by using these tiles. For planar unstructured grids we show existence of a covering which reduces the number of cache misses to the level of structured grids. On the other hand, we present a triangulation of a 3-dimensional cube such that any local operator on the corresponding grid has significantly larger number of cache misses than a similar operator on a structured grid.

Synthesis and Biological Evaluation of Thiosemicarbazide Derivatives Endowed with High Activity toward Mycobacterium Bovis.

PubMed

Sardari, Soroush; Feizi, Samaneh; Rezayan, Ali Hossein; Azerang, Parisa; Shahcheragh, Seyyed Mohammad; Ghavami, Ghazaleh; Habibi, Azizollah

2017-01-01

Thiosemicarbazides are potent intermediates for the synthesis of pharmaceutical and bioactive materials and thus, they are used extensively in the field of medicinal chemistry. The imine bond (-N=CH-) in this compounds are useful in organic synthesis, in particular for the preparation of heterocycles and non-natural β-aminoacids. In this paper the synthesis of some new thiosemicarbazide derivatives by condensation reaction of various aldehydes or ketones with 4-phenylthiosemicarbazide or thiosemicarbazide is reported. This synthesis method has the advantages of high yields and good bioactivity. The structures of these compounds were confirmed by IR, mass, 1 H NMR, 13 C NMR, and single-crystal X-ray diffraction studies. All of these compounds were tested for their in-vitro anti-mycobacterial activity. The influence of the functional group and position of substituent on anti-bacterial activity of compounds is investigated too. The preliminary results indicated that all of the tested compounds showed good activity against the test organism. The compounds 11 and 30 showed the highest anti-tubercular activity (0.39 μg/mL). This synthesis method has the advantages of high yields and good bioactivity.

[The appraisal of reliability and validity of subjective workload assessment technique and NASA-task load index].

PubMed

Xiao, Yuan-mei; Wang, Zhi-ming; Wang, Mian-zhen; Lan, Ya-jia

2005-06-01

To test the reliability and validity of two mental workload assessment scales, i.e. subjective workload assessment technique (SWAT) and NASA task load index (NASA-TLX). One thousand two hundred and sixty-eight mental workers were sampled from various kinds of occupations, such as scientific research, education, administration and medicine, etc, with randomized cluster sampling. The re-test reliability, split-half reliability, Cronbach's alpha coefficient and correlation coefficients between item score and total score were adopted to test the reliability. The test of validity included structure validity. The re-test reliability coefficients of these two scales and their items were ranged from 0.516 to 0.753 (P < 0.01), indicating the two scales had good re-test reliability; the split-half reliability of SWAT was 0.645, and its Cronbach's alpha coefficient was more than 0.80, all the correlation coefficients between its items score and total score were more than 0.70; as for NASA-TLX, both the split-half reliability and Cronbach's alpha coefficient were more than 0.80, the correlation coefficients between its items score and total score were all more than 0.60 (P < 0.01) except the item of performance. Both scales had good inner consistency. The Pearson correlation coefficient between the two scales was 0.492 (P < 0.01), implying the results of the two scales had good consistency. Factor analysis showed that the two scales had good structure validity. Both SWAT and NASA-TLX have good reliability and validity and may be used as a valid tool to assess mental workload in China after being revised properly.

High-efficiency polarization conversion phase gradient metasurface for wideband anomalous reflection

NASA Astrophysics Data System (ADS)

Zhang, Jiameng; Yang, Lan; Li, Linpeng; Zhang, Tong; Li, Haihong; Wang, Qingmin; Hao, Yanan; Lei, Ming; Bi, Ke

2017-07-01

An ultra-wideband polarization conversion metasurface based on S-shaped metallic structure is designed and prepared. The simulation results show that the polarization conversion bandwidth is 14 GHz for linearly polarized normally incident electromagnetic waves and the cross-polarized reflectance is more than 99% in the range of 10.3 GHz-20.5 GHz. On the premise of high reflection efficiency, the reflective phase can be regulated by changing the geometrical parameter of the S-shaped metallic structure. A phase gradient metasurface composed of six periodically arrayed S-shaped unit cells is proposed and further demonstrated both numerically and experimentally. The specular cross-polarization reflection of the phase gradient metasurface is below -10 dB, which shows a good performance on manipulating the direction of the reflected electromagnetic waves.

Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Ag{sub n}@(ZnO){sub 42} (n=6-18) hetero-nanostructure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, Hai-Xia; Department of Physics, National University of Singapore, 117542; Wang, Xiao-Xu

The structural properties of Ag{sub n}@(ZnO){sub 42} (n=6-18) core-shell nanoparticles have been investigated by the first principles calculations, and the core-shell nanostructure with n=13 is proved to be the most stable one for the first time. Ag{sub 13}@(ZnO){sub 42} core-shell nanostructure possesses higher chemistry activity and shows a red shift phenomenon in the light of the absorption spectrum compare to the (ZnO){sub 48}, this can be confirmed by the calculated electron structure. The visible-light could be absorbed by Ag{sub 13}@(ZnO){sub 42} to improve the photo-catalysis of (ZnO){sub 48} nanostructure. Our results show good agreement with experiments.

Synthesis, characterization and antibacterial property of ZnO:Mg nanoparticles

NASA Astrophysics Data System (ADS)

Kompany, A.; Madahi, P.; Shahtahmasbi, N.; Mashreghi, M.

2012-09-01

Sol-gel method was successfully used for the synthesis of ZnO nanoparticles (NPs) doped with different concentrations of Mg and the structural, optical and antibacterial properties of the nanoparticles were studied. The synthesized ZnO:Mg powders were characterized using x-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transformation Infrared (FTIR) and UV-Vis spectroscopy. It was revealed that the samples have hexagonal Wurtzite structure, and the phase segregation takes place for 15% Mg content. TEM images show that the average size of the particles is about 50 nm. Also, the antibacterial activities of the nanoparticles were tested against Escherichia coli (Gram negative) cultures. ZnO:Mg nanofluid showed good antibacterial activity which increases with the increase of NPs concentration, and decreases slightly with the amount of Mg.

Rashba-type spin splitting and the electronic structure of ultrathin Pb/MoTe2 heterostructure

NASA Astrophysics Data System (ADS)

Du, X.; Wang, Z. Y.; Huang, G. Q.

2016-11-01

The spin-polarized band structures of the Pb(111)/MoTe2 heterostructure are studied by the first-principles calculations. Due to strong spin-orbit coupling and space inversion asymmetry, large Rashba spin splitting of electronic bands appears in this hybrid system. The spin splitting is completely out-of-plane and opposite at \\bar{K} and {\\bar{K}}\\prime points. Rashba spin splitting also appears along the in-plane momentum direction around the \\bar{{{Γ }}} point due to the existence of surface potential gradient induced by charge transfer at interface. Furthermore, our calculations show that the spin-polarized bands closely approach the Fermi level in Pb/MoTe2 heterostructure, showing that this heterostructure may be a good candidate in valleytronics or spintronics.

Two differentially structured collagen scaffolds for potential urinary bladder augmentation: proof of concept study in a Göttingen minipig model.

PubMed

Leonhäuser, Dorothea; Stollenwerk, Katja; Seifarth, Volker; Zraik, Isabella M; Vogt, Michael; Srinivasan, Pramod K; Tolba, Rene H; Grosse, Joachim O

2017-01-04

The repair of urinary bladder tissue is a necessity for tissue loss due to cancer, trauma, or congenital abnormalities. Use of intestinal tissue is still the gold standard in the urological clinic, which leads to new problems and dysfunctions like mucus production, stone formation, and finally malignancies. Therefore, the use of artificial, biologically derived materials is a promising step towards the augmentation of this specialised tissue. The aim of this study was to investigate potential bladder wall repair by two collagen scaffold prototypes, OptiMaix 2D and 3D, naïve and seeded with autologous vesical cells, as potential bladder wall substitute material in a large animal model. Six Göttingen minipigs underwent cystoplastic surgery for tissue biopsy and cell isolation followed by implantation of unseeded scaffolds. Six weeks after the first operation, scaffolds seeded with the tissue cultured autologous urothelial and detrusor smooth muscle cells were implanted into the bladder together with additional unseeded scaffolds for comparison. Cystography and bladder ultrasound were performed to demonstrate structural integrity and as leakage test of the implantation sites. Eighteen, 22, and 32 weeks after the first operation, two minipigs respectively were sacrificed and the urinary tract was examined via different (immunohistochemical) staining procedures and the usage of two-photon laser scanning microscopy. Both collagen scaffold prototypes in vivo had good ingrowth capacity into the bladder wall including a quick lining with urothelial cells. The ingrowth of detrusor muscle tissue, along with the degradation of the scaffolds, could also be observed throughout the study period. We could show that the investigated collagen scaffolds OptiMaix 2D and 3D are a potential material for bladder wall substitution. The material has good biocompatible properties, shows a good cell growth of autologous cells in vitro, and a good integration into the present bladder tissue in vivo.

Effect of Pr3+doping on key properties of CdO thin films deposited by spray pyrolysis using perfume atomizer

NASA Astrophysics Data System (ADS)

Ravikumar, M.; Chandramohan, R.; Kumar, K. Deva Arun; Valanarasu, S.; Kathalingam, A.; Ganesh, V.; Shkir, Mohd.; AlFaify, S.; Algarni, H.

2018-07-01

High quality Cadmium oxide thin films doped with Praseodymium (Pr) were prepared using perfume atomizer based spray pyrolysis technique at substrate temperature near 350 °C. Structural analysis of films was examined by XRD and confirmed that the films are cubic in structure. All un-doped and doped films were good crystalline in nature with smooth and flat surface without significant modifications owed to doping. Optical transmittances of doped films was decrease in the visible and IR range with increasing Pr doping concentration. Band gap widened from 2.42 to 2.20 eV when doped with Pr from 0 to 5 at. %. In addition, the photoluminescence property of the films was also observed. Further, the electrical studies were performed on pure and doped samples Viz., the electrical resistivity, carrier concentration (ρ) and Hall mobility (μ). It confirmed that the deposited films has good structural environments in terms of grain size, absolute stress correspond and low resistivity. Current-voltage measurements on the nanostructured Al/Pr-nCdO/p-Si/Al device showed a non-linear electric characteristics indicating diode like behavior.

An Euler-Lagrange method considering bubble radial dynamics for modeling sonochemical reactors.

PubMed

Jamshidi, Rashid; Brenner, Gunther

2014-01-01

Unsteady numerical computations are performed to investigate the flow field, wave propagation and the structure of bubbles in sonochemical reactors. The turbulent flow field is simulated using a two-equation Reynolds-Averaged Navier-Stokes (RANS) model. The distribution of the acoustic pressure is solved based on the Helmholtz equation using a finite volume method (FVM). The radial dynamics of a single bubble are considered by applying the Keller-Miksis equation to consider the compressibility of the liquid to the first order of acoustical Mach number. To investigate the structure of bubbles, a one-way coupling Euler-Lagrange approach is used to simulate the bulk medium and the bubbles as the dispersed phase. Drag, gravity, buoyancy, added mass, volume change and first Bjerknes forces are considered and their orders of magnitude are compared. To verify the implemented numerical algorithms, results for one- and two-dimensional simplified test cases are compared with analytical solutions. The results show good agreement with experimental results for the relationship between the acoustic pressure amplitude and the volume fraction of the bubbles. The two-dimensional axi-symmetric results are in good agreement with experimentally observed structure of bubbles close to sonotrode. Copyright © 2013 Elsevier B.V. All rights reserved.

An optimal transportation approach for nuclear structure-based pathology.

PubMed

Wang, Wei; Ozolek, John A; Slepčev, Dejan; Lee, Ann B; Chen, Cheng; Rohde, Gustavo K

2011-03-01

Nuclear morphology and structure as visualized from histopathology microscopy images can yield important diagnostic clues in some benign and malignant tissue lesions. Precise quantitative information about nuclear structure and morphology, however, is currently not available for many diagnostic challenges. This is due, in part, to the lack of methods to quantify these differences from image data. We describe a method to characterize and contrast the distribution of nuclear structure in different tissue classes (normal, benign, cancer, etc.). The approach is based on quantifying chromatin morphology in different groups of cells using the optimal transportation (Kantorovich-Wasserstein) metric in combination with the Fisher discriminant analysis and multidimensional scaling techniques. We show that the optimal transportation metric is able to measure relevant biological information as it enables automatic determination of the class (e.g., normal versus cancer) of a set of nuclei. We show that the classification accuracies obtained using this metric are, on average, as good or better than those obtained utilizing a set of previously described numerical features. We apply our methods to two diagnostic challenges for surgical pathology: one in the liver and one in the thyroid. Results automatically computed using this technique show potentially biologically relevant differences in nuclear structure in liver and thyroid cancers.

An optimal transportation approach for nuclear structure-based pathology

PubMed Central

Wang, Wei; Ozolek, John A.; Slepčev, Dejan; Lee, Ann B.; Chen, Cheng; Rohde, Gustavo K.

2012-01-01

Nuclear morphology and structure as visualized from histopathology microscopy images can yield important diagnostic clues in some benign and malignant tissue lesions. Precise quantitative information about nuclear structure and morphology, however, is currently not available for many diagnostic challenges. This is due, in part, to the lack of methods to quantify these differences from image data. We describe a method to characterize and contrast the distribution of nuclear structure in different tissue classes (normal, benign, cancer, etc.). The approach is based on quantifying chromatin morphology in different groups of cells using the optimal transportation (Kantorovich-Wasserstein) metric in combination with the Fisher discriminant analysis and multidimensional scaling techniques. We show that the optimal transportation metric is able to measure relevant biological information as it enables automatic determination of the class (e.g. normal vs. cancer) of a set of nuclei. We show that the classification accuracies obtained using this metric are, on average, as good or better than those obtained utilizing a set of previously described numerical features. We apply our methods to two diagnostic challenges for surgical pathology: one in the liver and one in the thyroid. Results automatically computed using this technique show potentially biologically relevant differences in nuclear structure in liver and thyroid cancers. PMID:20977984

High-performance NiO/Ag/NiO transparent electrodes for flexible organic photovoltaic cells.

PubMed

Xue, Zhichao; Liu, Xingyuan; Zhang, Nan; Chen, Hong; Zheng, Xuanming; Wang, Haiyu; Guo, Xiaoyang

2014-09-24

Transparent electrodes with a dielectric-metal-dielectric (DMD) structure can be implemented in a simple manufacturing process and have good optical and electrical properties. In this study, nickel oxide (NiO) is introduced into the DMD structure as a more appropriate dielectric material that has a high conduction band for electron blocking and a low valence band for efficient hole transport. The indium-free NiO/Ag/NiO (NAN) transparent electrode exhibits an adjustable high transmittance of ∼82% combined with a low sheet resistance of ∼7.6 Ω·s·q(-1) and a work function of 5.3 eV after UVO treatment. The NAN electrode shows excellent surface morphology and good thermal, humidity, and environmental stabilities. Only a small change in sheet resistance can be found after NAN electrode is preserved in air for 1 year. The power conversion efficiencies of organic photovoltaic cells with NAN electrodes deposited on glass and polyethylene terephthalate (PET) substrates are 6.07 and 5.55%, respectively, which are competitive with those of indium tin oxide (ITO)-based devices. Good photoelectric properties, the low-cost material, and the room-temperature deposition process imply that NAN electrode is a striking candidate for low-cost and flexible transparent electrode for efficient flexible optoelectronic devices.

Effects of the enlargement of poly-glutamine segments on the structure and folding of ataxin-2 and ataxin-3 proteins

PubMed Central

Wen, Jingran; Scoles, Daniel R.; Facelli, Julio C.

2017-01-01

Spinocerebellar ataxia type 2 (SCA2) and type 3 (SCA3) are two common autosomal-dominant inherited ataxia syndromes, both of which are related to the unstable expansion of tri-nucleotide CAG repeats in the coding region of the related ATXN2 and ATXN3 genes, respectively. The poly-glutamine (poly-Q) tract encoded by the CAG repeats has long been recognized as an important factor in disease pathogenesis and progress. In this study, using the I-TASSER method for 3D structure prediction, we investigated the effect of poly-Q tract enlargement on the structure and folding of ataxin-2 and ataxin-3 proteins. Our results show good agreement with the known experimental structures of the Josephin and UIM domains providing credence to the simulation results presented here, which show that the enlargement of the poly-Q region not only affects the local structure of these regions but also affects the structures of functional domains as well as the whole protein. The changes observed in the predicted models of the UIM domains in ataxin-3 when the poly-Q track is enlarged provide new insights on possible pathogenic mechanisms. PMID:26861241

Nanostructured titanium-silver coatings with good antibacterial activity and cytocompatibility fabricated by one-step magnetron sputtering

NASA Astrophysics Data System (ADS)

Bai, Long; Hang, Ruiqiang; Gao, Ang; Zhang, Xiangyu; Huang, Xiaobo; Wang, Yueyue; Tang, Bin; Zhao, Lingzhou; Chu, Paul K.

2015-11-01

Bacterial infection and loosing are serious complications for biomedical implants in the orthopedic, dental, and other biomedical fields and the ideal implants should combine good antibacterial ability and bioactivity. In this study, nanostructured titanium-silver (Ti-Ag) coatings with different Ag contents (1.2 to 21.6 at%) are prepared on Ti substrates by magnetron sputtering. As the Ag concentration is increased, the coatings change from having dense columnar crystals to sparse ones and eventually no columnar structure. The Ti-Ag coatings can effectively kill Staphylococcus aureus during the first few days and remain moderately antibacterial after immersion for 75 days. Compared to pure Ti, the Ti-Ag coatings show good cytocompatibility as indicated by good osteoblast adhesion, proliferation, intracellular total protein synthesis, and alkaline phosphatase (ALP) activity. In addition, cell spreading, collagen secretion, and extracellular matrix mineralization are promoted on the coatings with the proper Ag contents due to the nanostructured morphological features. Our results indicate that favorable antibacterial activity and osseointegration ability can be simultaneously achieved by regulating the Ag contents in Ti-Ag coatings.

Knowledge and Utilization of Information Technology Among Health Care Professionals and Students in Ile-Ife, Nigeria: A Case Study of a University Teaching Hospital

PubMed Central

Bello, Ibrahim S; Sanusi, Abubakr A; Ezeoma, Ikechi T; Abioye-Kuteyi, Emmanuel A; Akinsola, Adewale

2004-01-01

Background The computer revolution and Information Technology (IT) have transformed modern health care systems in the areas of communication, teaching, storage and retrieval of medical information. These developments have positively impacted patient management and the training and retraining of healthcare providers. Little information is available on the level of training and utilization of IT among health care professionals in developing countries. Objectives To assess the knowledge and utilization pattern of information technology among health care professionals and medical students in a university teaching hospital in Nigeria. Methods Self-structured pretested questionnaires that probe into the knowledge, attitudes and utilization of computers and IT were administered to a randomly selected group of 180 health care professionals and medical students. Descriptive statistics on their knowledge, attitude and utilization patterns were calculated. Results A total of 148 participants (82%) responded, which included 60 medical students, 41 medical doctors and 47 health records staff. Their ages ranged between 22 and 54 years. Eighty respondents (54%) reportedly had received some form of computer training while the remaining 68 (46%) had no training. Only 39 respondents (26%) owned a computer while the remaining 109 (74%) had no computer. In spite of this a total of 28 respondents (18.9%) demonstrated a good knowledge of computers while 87 (58.8%) had average knowledge. Only 33 (22.3%) showed poor knowledge. Fifty-nine respondents (39.9%) demonstrated a good attitude and good utilization habits, while in 50 respondents (33.8%) attitude and utilization habits were average and in 39 (26.4%) they were poor. While 25% of students and 27% of doctors had good computer knowledge (P=.006), only 4.3% of the records officers demonstrated a good knowledge. Forty percent of the medical students, 54% of the doctors and 27.7% of the health records officers showed good utilization habits and attitudes (P=.01) Conclusion Only 26% of the respondents possess a computer, and only a small percentage of the respondents demonstrated good knowledge of computers and IT, hence the suboptimal utilization pattern. The fact that the health records officers by virtue of their profession had better training opportunities did not translate into better knowledge and utilization habits, hence the need for a more structured training, one which would form part of the curriculum. This would likely have more impact on the target population than ad hoc arrangements. PMID:15631969

Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides.

PubMed

Sumowski, Chris Vanessa; Hanni, Matti; Schweizer, Sabine; Ochsenfeld, Christian

2014-01-14

The structural sensitivity of NMR chemical shifts as computed by quantum chemical methods is compared to a variety of empirical approaches for the example of a prototypical peptide, the 38-residue kaliotoxin KTX comprising 573 atoms. Despite the simplicity of empirical chemical shift prediction programs, the agreement with experimental results is rather good, underlining their usefulness. However, we show in our present work that they are highly insensitive to structural changes, which renders their use for validating predicted structures questionable. In contrast, quantum chemical methods show the expected high sensitivity to structural and electronic changes. This appears to be independent of the quantum chemical approach or the inclusion of solvent effects. For the latter, explicit solvent simulations with increasing number of snapshots were performed for two conformers of an eight amino acid sequence. In conclusion, the empirical approaches neither provide the expected magnitude nor the patterns of NMR chemical shifts determined by the clearly more costly ab initio methods upon structural changes. This restricts the use of empirical prediction programs in studies where peptide and protein structures are utilized for the NMR chemical shift evaluation such as in NMR refinement processes, structural model verifications, or calculations of NMR nuclear spin relaxation rates.

Controllable in situ synthesis of epsilon manganese dioxide hollow structure/RGO nanocomposites for high-performance supercapacitors

NASA Astrophysics Data System (ADS)

Lin, Mei; Chen, Bolei; Wu, Xiao; Qian, Jiasheng; Fei, Linfeng; Lu, Wei; Chan, Lai Wa Helen; Yuan, Jikang

2016-01-01

Well-organized epsilon-MnO2 hollow spheres/reduced graphene oxide (MnO2HS/RGO) composites have been successfully constructed via a facile and one-pot synthetic route. The ε-MnO2 hollow spheres with the diameter of ~500 nm were grown in situ with homogeneous distribution on both sides of graphene oxide (GO) sheets in aqueous suspensions. The formation mechanism of the MnO2HS/RGO composites has been systematically investigated, and a high specific capacitance and good cycling capability were achieved on using the composites as supercapacitors. The galvanostatic charge/discharge curves show a specific capacitance of 471.5 F g-1 at 0.8 A g-1. The hollow structures of ε-MnO2 and the crumpled RGO sheets can enhance the electroactive surface area and improve the electrical conductivity, thus further facilitating the charge transport. The MnO2HS/RGO composite exhibits a high capacitance of 272 F g-1 at 3 A g-1 (92% retention) even after 1000 cycles. The prominent electrochemical performance might be attributed to the combination of the pseudo-capacitance of the MnO2 nanospheres with a hollow structure and to the good electrical conductivity of the RGO sheets. This work explores a new concept in designing metal oxides/RGO composites as electrode materials.Well-organized epsilon-MnO2 hollow spheres/reduced graphene oxide (MnO2HS/RGO) composites have been successfully constructed via a facile and one-pot synthetic route. The ε-MnO2 hollow spheres with the diameter of ~500 nm were grown in situ with homogeneous distribution on both sides of graphene oxide (GO) sheets in aqueous suspensions. The formation mechanism of the MnO2HS/RGO composites has been systematically investigated, and a high specific capacitance and good cycling capability were achieved on using the composites as supercapacitors. The galvanostatic charge/discharge curves show a specific capacitance of 471.5 F g-1 at 0.8 A g-1. The hollow structures of ε-MnO2 and the crumpled RGO sheets can enhance the electroactive surface area and improve the electrical conductivity, thus further facilitating the charge transport. The MnO2HS/RGO composite exhibits a high capacitance of 272 F g-1 at 3 A g-1 (92% retention) even after 1000 cycles. The prominent electrochemical performance might be attributed to the combination of the pseudo-capacitance of the MnO2 nanospheres with a hollow structure and to the good electrical conductivity of the RGO sheets. This work explores a new concept in designing metal oxides/RGO composites as electrode materials. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr07900d

Double-multiple streamtube model for studying vertical-axis wind turbines

NASA Astrophysics Data System (ADS)

Paraschivoiu, Ion

1988-08-01

This work describes the present state-of-the-art in double-multiple streamtube method for modeling the Darrieus-type vertical-axis wind turbine (VAWT). Comparisons of the analytical results with the other predictions and available experimental data show a good agreement. This method, which incorporates dynamic-stall and secondary effects, can be used for generating a suitable aerodynamic-load model for structural design analysis of the Darrieus rotor.

Adaptability in Crisis Management: The Role of Organizational Structure

DTIC Science & Technology

2013-06-01

individuals to make optimal decisions under constraints of high risk, uncertainty, high workload, and time pressure (see, e.g., Brehmer, 2007 ). There is...et al., 2003; Hallam & Stammers , 1981). For instance, Hallam and Stammers (1981) showed that the impact of variations in task complexity on team...each team member. FIRESCOPE, a commonly used crisis intervention plan developed in California (Office of Emergency Services, 2007 ) is a good

Electrophoretic-deposited CNT/MnO2 composites for high-power electrochemical energy storage/conversion applications

NASA Astrophysics Data System (ADS)

Xiao, Wei; Xia, Hui; Fuh, Jerry Y. H.; Lu, Li

2010-05-01

CNT/MnO2 (birnessite-type) composite films have been successfully deposited on Ni-foil substrate via electrophoretic deposition (EPD). The unique EPD CNT/MnO2 composite film electrode shows enhanced electrical conductivity, good contact between composite films and the substrate and open porous structure, which makes the EPD composite films a promising electrode for high-power supercapacitors and lithium ion batteries.

Color separation gratings

NASA Technical Reports Server (NTRS)

Farn, Michael W.; Knowlden, Robert E.

1993-01-01

In this paper, we describe the theory, fabrication and test of a binary optics 'echelon'. The echelon is a grating structure which separates electromagnetic radiation of different wavelengths, but it does so according to diffraction order rather than by dispersion within one diffraction order, as is the case with conventional gratings. A prototype echelon, designed for the visible spectrum, is fabricated using the binary optics process. Tests of the prototype show good agreement with theoretical predictions.

The associations between perceived distributive, procedural, and interactional organizational justice, self-rated health and burnout.

PubMed

Liljegren, Mats; Ekberg, Kerstin

2009-01-01

The aim of the present study was to examine the cross-sectional and 2-year longitudinal associations between perceived organizational justice, self-rated health and burnout. The study used questionnaire data from 428 Swedish employment officers and the data was analyzed with Structural Equation Modeling, SEM. Two different models were tested: a global organizational justice model (with and without correlated measurement errors) and a differentiated (distributive, procedural and interactional organizational justice) justice model (with and without correlated measurement errors). The global justice model with autocorrelations had the most satisfactory goodness-of-fit indices. Global justice showed statistically significant (p < 0.01) cross-sectional (0.80 {mle 0.84) and longitudinal positive associations (0.76 mle 0.82) between organizational justice and self-rated health, and significant (p < 0.01) negative associations between organizational justice and burnout (cross-sectional: mle = -0.85, longitudinal -0.83 mle -0.84). The global justice construct showed better goodness-of-fit indices than the threefold justice construct but a differentiated organizational justice concept could give valuable information about health related risk factors: if they are structural (distributive justice), procedural (procedural justice) or inter-personal (interactional justice). The two approaches to study organizational justice should therefore be regarded as complementary rather than exclusive.

Uniform manganese hexacyanoferrate hydrate nanocubes featuring superior performance for low-cost supercapacitors and nonenzymatic electrochemical sensors

NASA Astrophysics Data System (ADS)

Pang, Huan; Zhang, Yizhou; Cheng, Tao; Lai, Wen-Yong; Huang, Wei

2015-09-01

Uniform manganese hexacyanoferrate hydrate nanocubes are prepared via a simple chemical precipitation method at room temperature. Due to both micro/mesopores of the Prussian blue analogue and nanocubic structures, the manganese hexacyanoferrate hydrate nanocubes allow the efficient charge transfer and mass transport for electrolyte solution and chemical species. Thus, the manganese hexacyanoferrate hydrate nanocube electrode shows a good rate capability and cycling stability for electrochemical capacitors. Furthermore, electrodes modified with manganese hexacyanoferrate hydrate nanocubes demonstrate a sensitive electrochemical response to hydrogen peroxide (H2O2) in buffer solutions with a high selectivity.Uniform manganese hexacyanoferrate hydrate nanocubes are prepared via a simple chemical precipitation method at room temperature. Due to both micro/mesopores of the Prussian blue analogue and nanocubic structures, the manganese hexacyanoferrate hydrate nanocubes allow the efficient charge transfer and mass transport for electrolyte solution and chemical species. Thus, the manganese hexacyanoferrate hydrate nanocube electrode shows a good rate capability and cycling stability for electrochemical capacitors. Furthermore, electrodes modified with manganese hexacyanoferrate hydrate nanocubes demonstrate a sensitive electrochemical response to hydrogen peroxide (H2O2) in buffer solutions with a high selectivity. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr04322k

New in-situ neutron diffraction cell for electrode materials

NASA Astrophysics Data System (ADS)

Biendicho, Jordi Jacas; Roberts, Matthew; Offer, Colin; Noréus, Dag; Widenkvist, Erika; Smith, Ronald I.; Svensson, Gunnar; Edström, Kristina; Norberg, Stefan T.; Eriksson, Sten G.; Hull, Stephen

2014-02-01

A novel neutron diffraction cell has been constructed to allow in-situ studies of the structural changes in materials of relevance to battery applications during charge/discharge cycling. The new design is based on the coin cell geometry, but has larger dimensions compared to typical commercial batteries in order to maximize the amount of electrode material and thus, collect diffraction data of good statistical quality within the shortest possible time. An important aspect of the design is its modular nature, allowing flexibility in both the materials studied and the battery configuration. This paper reports electrochemical tests using a Nickel-metal-hydride battery (Ni-MH), which show that the cell is able to deliver 90% of its theoretical capacity when using deuterated components. Neutron diffraction studies performed on the Polaris diffractometer using nickel metal and a hydrogen-absorbing alloy (MH) clearly show observable changes in the neutron diffraction patterns as a function of the discharge state. Due to the high quality of the diffraction patterns collected in-situ (i.e. good peak-to-background ratio), phase analysis and peak indexing can be performed successfully using data collected in around 30 min. In addition to this, structural parameters for the β-phase (charged) MH electrode obtained by Rietveld refinement are presented.

Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sundaraganesan, N.; Manoharan, S.

2009-10-01

Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of ferulic acid (FA) (4-hydroxy-3-methoxycinnamic acid) were carried out by using density functional (DFT/B3LYP/BLYP) method with 6-31G(d,p) as basis set. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from solid phase FT-IR and FT-Raman spectra are assigned based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with calculated values. The electric dipole moment ( μ) and the first hyperpolarizability ( β) values of the investigated molecule have been computed using ab initio quantum mechanical calculations. The calculation results also show that the FA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the infrared and Raman spectra of FA was also reported. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed.

log gf values for astrophysically important transitions Fe II

NASA Astrophysics Data System (ADS)

Deb, N. C.; Hibbert, A.

2014-01-01

Aims: In a recent measurement, Meléndez & Barbuy (2009, A&A, 497, 611) report accurate log gf values for 142 important astrophysical lines with wavelengths in the range 4000 Å to 8000 Å. Their results include both solar and laboratory measurements. In this paper, we describe a theoretical study of these lines. Methods: The CIV3 structure codes, combined with our "fine-tuning" extrapolation process, are used to undertake a large-scale CI calculation involving the lowest 262 fine-structure levels belonging to the 3d64s, 3d7, 3d54s2, 3d64p, and 3d54s4p configurations. Results: We find that many of the 142 transitions are very weak intercombination lines. Other transitions are weak because the dominant configurations in the two levels differ by two orbitals. Conclusions: The comparison between our log gf values and the experimental values generally shows good agreement for most of these transitions, with our theoretical values agreeing slightly more closely with the solar than with the laboratory measurements. A detailed analysis of the small number of transitions for which the agreement between theory and experiment is not as good shows that such disagreements largely arise from severe cancellation due to CI mixing.

Novel route of synthesis for cellulose fiber-based hybrid polyurethane

NASA Astrophysics Data System (ADS)

Ikhwan, F. H.; Ilmiati, S.; Kurnia Adi, H.; Arumsari, R.; Chalid, M.

2017-07-01

Polyurethanes, obtained by the reaction of a diisocyanate compound with bifunctional or multifunctional reagent such as diols or polyols, have been studied intensively and well developed. The wide range modifier such as chemical structures and molecular weight to build polyurethanes led to designs of materials that may easily meet the functional product demand and to the extraordinary spreading of these materials in market. Properties of the obtained polymer are related to the chemical structure of polyurethane backbone. A number polyurethanes prepared from biomass-based monomers have been reported. Cellulose fiber, as a biomass material is containing abundant hydroxyl, promising material as chain extender for building hybrid polyurethanes. In previous researches, cellulose fiber was used as filler in synthesis of polyurethane composites. This paper reported a novel route of hybrid polyurethane synthesis, which a cellulose fiber was used as chain extender. The experiment performed by reacting 4,4’-Methylenebis (cyclohexyl isocyanate) (HMDI) and polyethylene glycol with variation of molecular weight to obtained pre-polyurethane, continued by adding micro fiber cellulose (MFC) with variation of type and composition in the mixture. The experiment was evaluated by NMR, FTIR, SEM and STA measurement. NMR and FTIR confirmed the reaction of the hybrid polyurethane. STA showed hybrid polyurethane has good thermal stability. SEM showed good distribution and dispersion of sorghum-based MFC.

Structural, optical and field emission properties of urchin-shaped ZnO nanostructures.

PubMed

Al-Heniti, Saleh; Umar, Ahmad

2013-01-01

In this work, well-crystallized urchin-shaped ZnO structures were synthesized on silicon substrate by simple non-catalytic thermal evaporation process by using metallic zinc powder in the presence of oxygen as source materials for zinc and oxygen, respectively. The synthesized ZnO structures were characterized in detail in terms of their morphological, structural, optical and field emission properties. The detailed morphological investigations revealed that the synthesized structures possess urchin-shape and grown in high-density over the substrate surface. The detailed structural and optical characterizations revealed that the synthesized urchin-shaped ZnO structures are well-crystallized and exhibiting good optical properties. The field emission analysis for urchin-shaped ZnO structures exhibits a turn-on field of 4.6 V/microm. The emission current density reached to 0.056 mA/cm2 at an applied electrical field of 6.4 V/microm and shows no saturation. The calculated field enhancement factor 'beta', from the F-N plot, was found to be approximately 2.2 x 10(3).

Extension of vibrational power flow techniques to two-dimensional structures

NASA Technical Reports Server (NTRS)

Cuschieri, Joseph M.

1988-01-01

In the analysis of the vibration response and structure-borne vibration transmission between elements of a complex structure, statistical energy analysis (SEA) or finite element analysis (FEA) are generally used. However, an alternative method is using vibrational power flow techniques which can be especially useful in the mid frequencies between the optimum frequency regimes for SEA and FEA. Power flow analysis has in general been used on 1-D beam-like structures or between structures with point joints. In this paper, the power flow technique is extended to 2-D plate-like structures joined along a common edge without frequency or spatial averaging the results, such that the resonant response of the structure is determined. The power flow results are compared to results obtained using FEA results at low frequencies and SEA at high frequencies. The agreement with FEA results is good but the power flow technique has an improved computational efficiency. Compared to the SEA results the power flow results show a closer representation of the actual response of the structure.

Extension of vibrational power flow techniques to two-dimensional structures

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1987-01-01

In the analysis of the vibration response and structure-borne vibration transmission between elements of a complex structure, statistical energy analysis (SEA) or Finite Element Analysis (FEA) are generally used. However, an alternative method is using vibrational power flow techniques which can be especially useful in the mid- frequencies between the optimum frequency regimes for FEA and SEA. Power flow analysis has in general been used on one-dimensional beam-like structures or between structures with point joints. In this paper, the power flow technique is extended to two-dimensional plate like structures joined along a common edge without frequency or spatial averaging the results, such that the resonant response of the structure is determined. The power flow results are compared to results obtained using FEA at low frequencies and SEA at high frequencies. The agreement with FEA results is good but the power flow technique has an improved computational efficiency. Compared to the SEA results the power flow results show a closer representation of the actual response of the structure.

Correlation of soil microbes and soil micro-environment under long-term safflower (Carthamus tinctorius L.) plantation in China.

PubMed

Lu, Shuang; Quan, Wang; Wang, Shao-Ming; Liu, Hong-Ling; Tan, Yong; Zeng, Guang-Ping; Zhang, Xia

2013-04-01

Microbial community structure and ecological functions are influenced by interactions between above and belowground biota. There is an urgent need for intensive monitoring of microbes feedback of soil micro-ecosystem for setting up a good agricultural practice. Recent researches have revealed that many soils characteristic can effect microbial community structure. In the present study factors affecting microbial community structure and soil in Carthamus tinctorius plantations in arid agricultural ecosystem of northern Xinjiang, China were identified. The result of the study revealed that soil type was the key factor in safflower yield; Unscientific field management resulted high fertility level (bacteria dominant) of soil to turn to low fertility level (fungi dominant), and Detruded Canonical Correspondence Analysis (DCCA) showed that soil water content, organic matter, available N, P and K were the dominant factors affecting distribution of microbial community. Soil water content showed a significant positive correlation with soil microbes quantity (P < 0.01), while others showed a significant quantity correlation with soil microbe quantity (P < 0.05).

Structural empowerment, job stress and burnout of nurses in China.

PubMed

Guo, Jiajia; Chen, Juan; Fu, Jie; Ge, Xinling; Chen, Min; Liu, Yanhui

2016-08-01

To investigate the status of structural empowerment, job stress and burnout in China, and to explore the relationships among them. The questionnaires of CWEQ-II, job stressors and MBI were used to investigate 1002 nurses working at tertiary-level hospitals. The average score of CWEQ-II was 2.23±0.59. The score of EE of MBI was 29.75±13.94, PA was 27.40±11.21, both of them showed a high level of exhaustion, DP was 8.07±5.82 and showed a middle level of exhaustion. The findings showed that workload and time pressure were the most frequently encountered job stress among staff nurses, the score was 3.23±0.95; There was a significantly correlation among structural empowerment, job stressors and the level of burnout(p<0.05). Hierarchical regression analysis showed that structural empowerment had significant influence on the every factors of job stressors (p<0.05) and burnout, job stressors had significant influence on the every factors of burnout (p<0.05). Structural equation modeling analyses revealed a good fit to the data based on various fit indices (χ(2)/df=2.29, GFI=0.945, CFI=0.965, IFI=0.966, RMSEA=0.061). Staff nurses felt that structural empowerment in their workplace resulted in lower levels of job stress which in turn strongly influenced Burnout. These results provide initial support for an expanded model of structural empowerment, and offer a broader understanding of the empowerment process. Copyright © 2016 Elsevier Inc. All rights reserved.

Factor Structure of the Quality of Life Scale for Mental Disorders in Patients With Schizophrenia.

PubMed

Chiu, En-Chi; Lee, Shu-Chun

2018-06-01

The Quality of Life for Mental Disorders (QOLMD) scale was designed to measure health-related quality of life (HRQOL) in patients with mental illness, especially schizophrenia. The QOLMD contains 45 items, which are divided into eight domains. However, the factor structure of the QOLMD has not been evaluated, which restricts the interpretations of the results of this scale. The purpose of this study was to evaluate the factor structures (i.e., unidimensionality, eight-factor structure, and second-order model) of the QOLMD in patients with schizophrenia. Two hundred thirty-eight outpatients with schizophrenia participated. We first conducted confirmatory factor analysis to evaluate the unidimensionality of each domain. After the unidimensionality of the eight individual domains was supported, we examined the eight-factor structure and second-order model. The results of unidimensionality showed sufficient model fit in all of the domains with the exception of the autonomy domain. A good model fit was confirmed for the autonomy domain after deleting two of the original items. The eight-factor structure for the 43-item QOLMD showed an acceptable model fit, although the second-order model showed poor model fit. Our results supported the unidimensionality and eight-factor structure of the 43-item QOLMD. The sum score for each of the domains may be used to reflect its domain-specific function. We recommend using the 43-item QOLMD to capture the multiple domains of HRQOL. However, the second-order model showed an unsatisfactory model fit. Furthermore, caution is advised when interpreting overall HRQOL using the total score for the eight domains.

High-Throughput Phenotyping of Plant Height: Comparing Unmanned Aerial Vehicles and Ground LiDAR Estimates.

PubMed

Madec, Simon; Baret, Fred; de Solan, Benoît; Thomas, Samuel; Dutartre, Dan; Jezequel, Stéphane; Hemmerlé, Matthieu; Colombeau, Gallian; Comar, Alexis

2017-01-01

The capacity of LiDAR and Unmanned Aerial Vehicles (UAVs) to provide plant height estimates as a high-throughput plant phenotyping trait was explored. An experiment over wheat genotypes conducted under well watered and water stress modalities was conducted. Frequent LiDAR measurements were performed along the growth cycle using a phénomobile unmanned ground vehicle. UAV equipped with a high resolution RGB camera was flying the experiment several times to retrieve the digital surface model from structure from motion techniques. Both techniques provide a 3D dense point cloud from which the plant height can be estimated. Plant height first defined as the z -value for which 99.5% of the points of the dense cloud are below. This provides good consistency with manual measurements of plant height (RMSE = 3.5 cm) while minimizing the variability along each microplot. Results show that LiDAR and structure from motion plant height values are always consistent. However, a slight under-estimation is observed for structure from motion techniques, in relation with the coarser spatial resolution of UAV imagery and the limited penetration capacity of structure from motion as compared to LiDAR. Very high heritability values ( H 2 > 0.90) were found for both techniques when lodging was not present. The dynamics of plant height shows that it carries pertinent information regarding the period and magnitude of the plant stress. Further, the date when the maximum plant height is reached was found to be very heritable ( H 2 > 0.88) and a good proxy of the flowering stage. Finally, the capacity of plant height as a proxy for total above ground biomass and yield is discussed.

Use of Microtremor Array Recordings for Mapping Subsurface Soil Structure, Singapore

NASA Astrophysics Data System (ADS)

Walling, M.

2012-12-01

Microtremor array recordings are carried out in Singapore, for different geology, to study the influence of each site in modeling the subsurface structure. The Spatial Autocorrelation (SPAC) method is utilized for the computation of the soil profiles. The array configuration of the recording consists of 7 seismometers, recording the vertical component of the ground motion, and the recording at each site is carried out for 30 minutes. The results from the analysis show that the soil structure modeled for the young alluvial of Kallang Formation (KF), in terms of shear wave velocity (Vs), gives a good correlation with borehole information, while for the older geological formation of Jurong Formation (JF) (sedimentary rock sequence) and Old Alluvial (OA) (dense alluvium formation), the correlation is not very clear due to the lack of impedance contrast. The older formation of Bukit Timah Granite (BTG) show contrasting results within the formation, with the northern BTG suggesting a low Vs upper layer of about 20m - 30m while the southern BTG reveals a dense formation. The discrepancy in the variation within BTG is confirmed from borehole data that reveals the northern BTG to have undergone intense weathering while the southern BTG have not undergone noticeable weathering. Few sites with bad recording quality could not resolve the soil structure. Microtremor array recording is good for mapping sites with soft soil formation and weathered rock formation but can be limited in the absence of subsurface velocity contrast and bad quality of microtremor records.; The correlation between the Vs30 estimated from SPAC method and borehole data for the four major geological formations of Singapore. The encircled sites are the sites with recording error.

Quantitative detection of glucose level based on radiofrequency patch biosensor combined with volume-fixed structures.

PubMed

Qiang, Tian; Wang, Cong; Kim, Nam-Young

2017-12-15

A concept for characterizing a radiofrequency (RF) patch biosensor combined with volume-fixed structures is presented for timely monitoring of an individual's glucose levels based on frequency variation. Two types of patch biosensors-separately integrated with a backside slot (0.53μL) and a front-side tank (0.70μL) structure-were developed to achieve precise and efficient detection while excluding the effects of interference due to the liquidity, shape, and thickness of the tested glucose sample. A glucose test analyte at different concentrations (50-600mg/dL) was dropped into the volume-fixed structures. It fully interacted with the RF patch electromagnetic field, effectively and sensitively changing the resonance frequency and magnitude of the reflection coefficient. Measurement results based on the resonance frequency showed high sensitivity up to 1.13MHz and 1.97MHz per mg/dL, and low detection limits of 26.54mg/dL and 15.22mg/dL, for the two types of patch biosensors, respectively, as well as a short response time of less than 1s. Excellent reusability of the proposed biosensors was verified through three sets of measurements for each individual glucose sample. Regression analysis revealed a good linear correlation between glucose concentrations and the resonance frequency shift. Moreover, to facilitate a multi-parameter-sensitive detection of glucose, the magnitude of the reflection coefficient was also tested, and it showed a good linear correlation with the glucose concentration. Thus, the proposed approach can be adopted for distinguishing glucose solution levels, and it is a potential candidate for early-stage detection of glucose levels in diabetes patients. Copyright © 2017 Elsevier B.V. All rights reserved.

Iron oxide nanoparticle layer templated by polydopamine spheres: a novel scaffold toward hollow-mesoporous magnetic nanoreactors

NASA Astrophysics Data System (ADS)

Huang, Liang; Ao, Lijiao; Xie, Xiaobin; Gao, Guanhui; Foda, Mohamed F.; Su, Wu

2014-12-01

Superparamagnetic iron oxide nanoparticle layers with high packing density and controlled thickness were in situ deposited on metal-affinity organic templates (polydopamine spheres), via one-pot thermal decomposition. The as synthesized hybrid structure served as a facile nano-scaffold toward hollow-mesoporous magnetic carriers, through surfactant-assisted silica encapsulation and its subsequent calcination. Confined but accessible gold nanoparticles were successfully incorporated into these carriers to form a recyclable catalyst, showing quick magnetic response and a large surface area (642.5 m2 g-1). Current nano-reactors exhibit excellent catalytic performance and high stability in reduction of 4-nitrophenol, together with convenient magnetic separability and good reusability. The integration of compact iron oxide nanoparticle layers with programmable polydopamine templates paves the way to fabricate magnetic-response hollow structures, with high permeability and multi-functionality.Superparamagnetic iron oxide nanoparticle layers with high packing density and controlled thickness were in situ deposited on metal-affinity organic templates (polydopamine spheres), via one-pot thermal decomposition. The as synthesized hybrid structure served as a facile nano-scaffold toward hollow-mesoporous magnetic carriers, through surfactant-assisted silica encapsulation and its subsequent calcination. Confined but accessible gold nanoparticles were successfully incorporated into these carriers to form a recyclable catalyst, showing quick magnetic response and a large surface area (642.5 m2 g-1). Current nano-reactors exhibit excellent catalytic performance and high stability in reduction of 4-nitrophenol, together with convenient magnetic separability and good reusability. The integration of compact iron oxide nanoparticle layers with programmable polydopamine templates paves the way to fabricate magnetic-response hollow structures, with high permeability and multi-functionality. Electronic supplementary information (ESI) available: Fig. S1-S5. See DOI: 10.1039/c4nr05931j

High-Throughput Phenotyping of Plant Height: Comparing Unmanned Aerial Vehicles and Ground LiDAR Estimates

PubMed Central

Madec, Simon; Baret, Fred; de Solan, Benoît; Thomas, Samuel; Dutartre, Dan; Jezequel, Stéphane; Hemmerlé, Matthieu; Colombeau, Gallian; Comar, Alexis

2017-01-01

The capacity of LiDAR and Unmanned Aerial Vehicles (UAVs) to provide plant height estimates as a high-throughput plant phenotyping trait was explored. An experiment over wheat genotypes conducted under well watered and water stress modalities was conducted. Frequent LiDAR measurements were performed along the growth cycle using a phénomobile unmanned ground vehicle. UAV equipped with a high resolution RGB camera was flying the experiment several times to retrieve the digital surface model from structure from motion techniques. Both techniques provide a 3D dense point cloud from which the plant height can be estimated. Plant height first defined as the z-value for which 99.5% of the points of the dense cloud are below. This provides good consistency with manual measurements of plant height (RMSE = 3.5 cm) while minimizing the variability along each microplot. Results show that LiDAR and structure from motion plant height values are always consistent. However, a slight under-estimation is observed for structure from motion techniques, in relation with the coarser spatial resolution of UAV imagery and the limited penetration capacity of structure from motion as compared to LiDAR. Very high heritability values (H2> 0.90) were found for both techniques when lodging was not present. The dynamics of plant height shows that it carries pertinent information regarding the period and magnitude of the plant stress. Further, the date when the maximum plant height is reached was found to be very heritable (H2> 0.88) and a good proxy of the flowering stage. Finally, the capacity of plant height as a proxy for total above ground biomass and yield is discussed. PMID:29230229

Proposal for Certifying Expandable Planetary Surface Habitation Structures

NASA Technical Reports Server (NTRS)

Dorsey, John T.

2011-01-01

A factor-of-safety (FS) of 4.0 is currently used to design habitation structures made from structural soft goods. This approach is inconsistent with using a FS of 2.0 for metallic and polymeric composite pressure vessels as well as soft good structures such as space suits and parachutes. This inconsistency arises by using the FS to improperly account for the unknown effects of a variety of environmental and loading uncertainties. Using a 4.0 FS not only results in additional structural mass, it also makes it difficult to gain insight into the limitations of the material and/or product form and thus, it becomes difficult to make improvements. In order to bring consistency to the design and certification of expandable habitat structures, the approach used by the Federal Aviation Administration (FAA) to certify polymeric composite aircraft structures is used as a model and point of departure. A draft certification plan for Expandable Habitat Structures is developed in this paper and offered as an option for placing habitats made from soft goods on an equal footing with other structural implementations.

Use of CdS quantum dot-functionalized cellulose nanocrystal films for anti-counterfeiting applications

NASA Astrophysics Data System (ADS)

Chen, L.; Lai, C.; Marchewka, R.; Berry, R. M.; Tam, K. C.

2016-07-01

Structural colors and photoluminescence have been widely used for anti-counterfeiting and security applications. We report for the first time the use of CdS quantum dot (QD)-functionalized cellulose nanocrystals (CNCs) as building blocks to fabricate nanothin films via layer-by-layer (LBL) self-assembly for anti-counterfeiting applications. Both negatively- and positively-charged CNC/QD nanohybrids with a high colloidal stability and a narrow particle size distribution were prepared. The controllable LBL coating process was characterized by scanning electron microscopy and ellipsometry. The rigid structure of CNCs leads to nanoporous structured films on poly(ethylene terephthalate) (PET) substrates with high transmittance (above 70%) over the entire range of visible light and also resulted in increased hydrophilicity (contact angles of ~40 degrees). Nanothin films on PET substrates showed good flexibility and enhanced stability in both water and ethanol. The modified PET films with structural colors from thin-film interference and photoluminescence from QDs can be used in anti-counterfeiting applications.Structural colors and photoluminescence have been widely used for anti-counterfeiting and security applications. We report for the first time the use of CdS quantum dot (QD)-functionalized cellulose nanocrystals (CNCs) as building blocks to fabricate nanothin films via layer-by-layer (LBL) self-assembly for anti-counterfeiting applications. Both negatively- and positively-charged CNC/QD nanohybrids with a high colloidal stability and a narrow particle size distribution were prepared. The controllable LBL coating process was characterized by scanning electron microscopy and ellipsometry. The rigid structure of CNCs leads to nanoporous structured films on poly(ethylene terephthalate) (PET) substrates with high transmittance (above 70%) over the entire range of visible light and also resulted in increased hydrophilicity (contact angles of ~40 degrees). Nanothin films on PET substrates showed good flexibility and enhanced stability in both water and ethanol. The modified PET films with structural colors from thin-film interference and photoluminescence from QDs can be used in anti-counterfeiting applications. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr03039d

Crystal structure and chemical bonding in the mixed anion compound BaSF.

PubMed

Driss, D; Cadars, S; Deniard, P; Mevellec, J-Y; Corraze, B; Janod, E; Cario, L

2017-11-28

BaSF was synthesised by a solid state reaction at high temperature and its crystal structure was determined thanks to X-ray diffraction on a single crystal. This transparent yellow fluorochalcogenide has an intergrowth structure built from the stacking of fluorite type layers and sulfur layers. In BaSF sulfur atoms form dimers with interatomic distances as short as 2.1074(10) Å. DFT calculations confirm that this compound is a band insulator with the Fermi level lying in between the antibonding π* and σ* molecular orbitals of the sulfur dimers. Reflectance measurements show that the optical band gap of BaSF is about 2.7 eV in good agreement with the value found from DFT calculations.

Dual linear structured support vector machine tracking method via scale correlation filter

NASA Astrophysics Data System (ADS)

Li, Weisheng; Chen, Yanquan; Xiao, Bin; Feng, Chen

2018-01-01

Adaptive tracking-by-detection methods based on structured support vector machine (SVM) performed well on recent visual tracking benchmarks. However, these methods did not adopt an effective strategy of object scale estimation, which limits the overall tracking performance. We present a tracking method based on a dual linear structured support vector machine (DLSSVM) with a discriminative scale correlation filter. The collaborative tracker comprised of a DLSSVM model and a scale correlation filter obtains good results in tracking target position and scale estimation. The fast Fourier transform is applied for detection. Extensive experiments show that our tracking approach outperforms many popular top-ranking trackers. On a benchmark including 100 challenging video sequences, the average precision of the proposed method is 82.8%.

In situ formed Si nanoparticle network with micron-sized Si particles for lithium-ion battery anodes.

PubMed

Wu, Mingyan; Sabisch, Julian E C; Song, Xiangyun; Minor, Andrew M; Battaglia, Vincent S; Liu, Gao

2013-01-01

To address the significant challenges associated with large volume change of micrometer-sized Si particles as high-capacity anode materials for lithium-ion batteries, we demonstrated a simple but effective strategy: using Si nanoparticles as a structural and conductive additive, with micrometer-sized Si as the main lithium-ion storage material. The Si nanoparticles connected into the network structure in situ during the charge process, to provide electronic connectivity and structure stability for the electrode. The resulting electrode showed a high specific capacity of 2500 mAh/g after 30 cycles with high initial Coulombic efficiency (73%) and good rate performance during electrochemical lithiation and delithiation: between 0.01 and 1 V vs Li/Li(+).

Chromophoric Nucleoside Analogues: Synthesis and Characterization of 6-Aminouracil-Based Nucleodyes.

PubMed

Freeman, Noam S; Moore, Curtis E; Wilhelmsson, L Marcus; Tor, Yitzhak

2016-06-03

Nucleodyes, visibly colored chromophoric nucleoside analogues, are reported. Design criteria are outlined and the syntheses of cytidine and uridine azo dye analogues derived from 6-aminouracil are described. Structural analysis shows that the nucleodyes are sound structural analogues of their native nucleoside counterparts, and photophysical studies demonstrate that the nucleodyes are sensitive to microenvironmental changes. Quantum chemical calculations are presented as a valuable complementary tool for the design of strongly absorbing nucleodyes, which overlap with the emission of known fluorophores. Förster critical distance (R0) calculations determine that the nucleodyes make good FRET pairs with both 2-aminopurine (2AP) and pyrrolocytosine (PyC). Additionally, unique tautomerization features exhibited by 5-(4-nitrophenylazo)-6-oxocytidine (8) are visualized by an extraordinary crystal structure.

Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory

NASA Astrophysics Data System (ADS)

Wu, Hong-Zhang; Zhong, Qing-Hua; Bandaru, Sateesh; Liu, Jin; Lau, Woon Ming; Li, Li-Li; Wang, Zhenling

2018-04-01

The optical properties and condensation degree (structure) of polymeric g-C3N4 depend strongly on the process temperature. For polymeric g-C3N4, its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C3N4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C3N4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C3N4. The edge shape also has a distinct effect on the electronic structure of the crystallized g-C3N4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C3N4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C3N4 nanoribbon and the relationship between the structure and properties of g-C3N4.

Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory.

PubMed

Wu, Hong-Zhang; Zhong, Qing-Hua; Bandaru, Sateesh; Liu, Jin; Lau, Woon Ming; Li, Li-Li; Wang, Zhenling

2018-04-18

The optical properties and condensation degree (structure) of polymeric g-C 3 N 4 depend strongly on the process temperature. For polymeric g-C 3 N 4 , its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C 3 N 4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C 3 N 4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C 3 N 4 . The edge shape also has a distinct effect on the electronic structure of the crystallized g-C 3 N 4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C 3 N 4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C 3 N 4 nanoribbon and the relationship between the structure and properties of g-C 3 N 4 .

Delafloxacin: design, development and potential place in therapy.

PubMed

Candel, Francisco Javier; Peñuelas, Marina

2017-01-01

Delafloxacin (DLX) is a new fluoroquinolone pending approval, which has shown a good in vitro and in vivo activity against major pathogens associated with skin and soft tissue infections and community-acquired respiratory tract infections. DLX also shows good activity against a broad spectrum of microorganisms, including those resistant to other fluoroquinolones, as methicillin-resistant Staphylococcus aureus . Its pharmacokinetic properties and excellent activity in acidic environments make DLX an alternative in the treatment of these and other infections. In this manuscript, a detailed analysis of this new fluoroquinolone is performed, from its chemical structure to its in vivo activity in recently published clinical trials. Its possible place in the current antimicrobial outlook and in other infectious models is also discussed.

A GPU-based mipmapping method for water surface visualization

NASA Astrophysics Data System (ADS)

Li, Hua; Quan, Wei; Xu, Chao; Wu, Yan

2018-03-01

Visualization of water surface is a hot topic in computer graphics. In this paper, we presented a fast method to generate wide range of water surface with good image quality both near and far from the viewpoint. This method utilized uniform mesh and Fractal Perlin noise to model water surface. Mipmapping technology was enforced to the surface textures, which adjust the resolution with respect to the distance from the viewpoint and reduce the computing cost. Lighting effect was computed based on shadow mapping technology, Snell's law and Fresnel term. The render pipeline utilizes a CPU-GPU shared memory structure, which improves the rendering efficiency. Experiment results show that our approach visualizes water surface with good image quality at real-time frame rates performance.

Preparation of Three-Dimensional Graphene Foams Using Powder Metallurgy Templates.

PubMed

Sha, Junwei; Gao, Caitian; Lee, Seoung-Ki; Li, Yilun; Zhao, Naiqin; Tour, James M

2016-01-26

A simple and scalable method which combines traditional powder metallurgy and chemical vapor deposition is developed for the synthesis of mesoporous free-standing 3D graphene foams. The powder metallurgy templates for 3D graphene foams (PMT-GFs) consist of particle-like carbon shells which are connected by multilayered graphene that shows high specific surface area (1080 m(2) g(-1)), good crystallization, good electrical conductivity (13.8 S cm(-1)), and a mechanically robust structure. The PMT-GFs did not break under direct flushing with DI water, and they were able to recover after being compressed. These properties indicate promising applications of PMT-GFs for fields requiring 3D carbon frameworks such as in energy-based electrodes and mechanical dampening.

One-pot green synthesis of carbon quantum dot for biological application

NASA Astrophysics Data System (ADS)

Asghar, Khushnuma; Qasim, Mohd; Das, D.

2017-05-01

A one-pot microwave assisted method for synthesizing carbon quantum dots (CQDs) from honey is presented in this paper. The structural, morphological and optical properties of synthesized CQDs were characterized by XRD, TEM, UV-Vis spectrophotometer, and Raman techniques. The average particle size of CQDs is found to be 2 to 7 nm. The main advantage of this work is the use of inexpensive, less toxic and environmental friendly precursors and synthesis procedure for CQDs. In addition to this, the particle size of prepared CQDs was found to be ultrafine with narrow size distribution. The as-prepared CQDs, with smaller particle size, good stability, good optical properties, water dispersibility and low toxicity, show promising potential for applications in biomedical field.

Design and analysis of a supersonic penetration/maneuvering fighter

NASA Technical Reports Server (NTRS)

Child, R. D.

1975-01-01

The design of three candidate air combat fighters which would cruise effectively at freestream Mach numbers of 1.6, 2.0, and 2.5 while maintaining good transonic maneuvering capability, is considered. These fighters were designed to deliver aerodynamically controlled dogfight missiles at the design Mach numbers. Studies performed by Rockwell International in May 1974 and guidance from NASA determined the shape and size of these missiles. The principle objective of this study is the aerodynamic design of the vehicles; however, configurations are sized to have realistic structures, mass properties, and propulsion systems. The results of this study show that air combat fighters in the 15,000 to 23,000 pound class would cruise supersonically on dry power and still maintain good transonic maneuvering performance.

Research on Microstructure and Property of TiC-Co Composite Material Made by Laser Cladding

NASA Astrophysics Data System (ADS)

Zhang, Wei

The experiment of laser cladding on the surface of 2Cr13 steel was made. Titanium carbide (TiC) powder and Co-base alloy powder were used as cladding material. The microstructure and property of laser cladding layer were tested. The research showed that laser cladding layer had better properties such as minute crystals, deeper layer, higher hardness and good metallurgical bonding with base metal. The structure of cladding was supersaturated solid solution with dispersed titanium carbide. The average hardness of cladding zone was 660HV0.2. 2Cr13 steel was widely used in the field of turbine blades. Using laser cladding, the good wear layer would greatly increase the useful life of turbine blades.

Preparation and characterizations of EGDE crosslinked chitosan electrospun membranes.

PubMed

Aqil, A; Tchemtchoua, V T; Colige, A; Atanasova, G; Poumay, Y; Jérôme, C

2015-01-01

Composite Crosslinked nanofibrous membranes of chitosan, ethylene glycol diglycidyl ether (EGDE) and polyethylene oxide was successfully prepared with bead free morphology via electrospinning technique followed by heat mediated chemical crosslinking. Architectural stability of nanofiber mat in aqueous medium was achieved by chemical crosslinking of only 1% EGDE, and tensile strength tests revealed that increasing EGDE content has considerably enhance the elastic modulus of nanofibers. The structure, morphology and mechanical properties of nanofibers were characterized by Attenuated Total Reflection-Fourier Transform Infrared spectroscopy (ATR-FTIR), scanning electron microscopy (SEM) and Instron machine, respectively. Skin fibroblasts and endothelial cells showed good attachment, proliferation and viability on crosslinked electrospun membranes. The results indicate a good biocompatibility and non-toxic nature of the resulted membrane.

Delafloxacin: design, development and potential place in therapy

PubMed Central

Candel, Francisco Javier; Peñuelas, Marina

2017-01-01

Delafloxacin (DLX) is a new fluoroquinolone pending approval, which has shown a good in vitro and in vivo activity against major pathogens associated with skin and soft tissue infections and community-acquired respiratory tract infections. DLX also shows good activity against a broad spectrum of microorganisms, including those resistant to other fluoroquinolones, as methicillin-resistant Staphylococcus aureus. Its pharmacokinetic properties and excellent activity in acidic environments make DLX an alternative in the treatment of these and other infections. In this manuscript, a detailed analysis of this new fluoroquinolone is performed, from its chemical structure to its in vivo activity in recently published clinical trials. Its possible place in the current antimicrobial outlook and in other infectious models is also discussed. PMID:28356714

Utilization of Induction Bonding for Automated Fabrication of TIGR

NASA Technical Reports Server (NTRS)

Hinkley, Jeffrey A.; Johnston, Norman J.; Hulcher, A. Bruce; Marchello, Joseph M.; Messier, Bernadette C.

1999-01-01

A laboratory study of magnetic induction heat bonding of titanium foil and graphite fiber reinforced polymer prepreg tape, TiGr, demonstrated that the process is a viable candidate for low cost fabrication of aircraft structure made of this new material form. Data were obtained on weld bonding of PIXA and PETI-5 prepreg to titanium. Both the foil and honeycomb forms of titanium were investigated. The process relies on magnetic susceptor heating of titanium, not on high frequency heating of graphite fiber. The experiments showed that with a toroid magnet configuration, good weld bonds might be obtained with heating times of a few seconds. These results suggest the potential is good for the induction heating process to achieve acceptable commercial production rates.

Studies on the growth, structural, optical, mechanical properties of 8-hydroxyquinoline single crystal by vertical Bridgman technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prabhakaran, SP.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in; Velusamy, P.

2011-11-15

Highlights: {yields} Growth of bulk single crystal of 8-hydroxyquinoline (8-HQ) by vertical Bridgman technique for the first time. {yields} The crystalline perfection is reasonably good. {yields} The photoluminescence spectrum shows that the material is suitable for blue light emission. -- Abstract: Single crystal of organic nonlinear optical material, 8-hydroxyquinoline (8-HQ) of dimension 52 mm (length) x 12 mm (dia.) was grown from melt using vertical Bridgman technique. The crystal system of the material was confirmed by powder X-ray diffraction analysis. The crystalline perfection of the grown crystal was examined by high-resolution X-ray diffraction study. Low angular spread around 400'' ofmore » the diffraction curve and the low full width half maximum values show that the crystalline perfection is reasonably good. The recorded photoluminescence spectrum shows that the material is suitable for blue light emission. Optical transmittance for the UV and visible region was measured and mechanical strength was estimated from Vicker's microhardness test along the growth face of the grown crystal.« less

Thiazolides as Novel Antiviral Agents: I. Inhibition of Hepatitis B Virus Replication

PubMed Central

Stachulski, Andrew V.; Pidathala, Chandrakala; Row, Eleanor C.; Sharma, Raman; Berry, Neil G.; Iqbal, Mazhar; Bentley, Joanne; Allman, Sarah A.; Edwards, Geoffrey; Helm, Alison; Hellier, Jennifer; Korba, Brent E.; Semple, J. Edward; Rossignol, Jean-Francois

2011-01-01

We report the syntheses and activities of a wide range of thiazolides [viz. 2-hydroxyaroyl-N-(thiazol-2-yl)amides] against hepatitis B virus replication, with QSAR analysis of our results. The prototypical thiazolide, nitazoxanide [2-hydroxybenzoyl-N-(5-nitrothiazol-2-yl)amide; NTZ] 1 is a broad spectrum antiinfective agent, effective against anaerobic bacteria, viruses and parasites. By contrast, 2-hydroxybenzoyl-N-(5-chlorothiazol-2-yl)amide 3 is a novel, potent and selective inhibitor of hepatitis B replication (EC50 = 0.33 μm) but is inactive against anaerobes. Several 4′- and 5′-substituted thiazolides show good activity against HBV; by contrast, some related salicyloylanilides show a narrower spectrum of activity. The ADME properties of 3 are similar to 1, viz. the O-acetate is an effective prodrug and the O-aryl glucuronide is a major metabolite. The QSAR study shows a good correlation of observed EC90 s for intracellular virions with thiazolide structural parameters. Finally we discuss the mechanism of action of thiazolides in relation to the present results. PMID:21553812

Theoretical investigation of the structural, elastic, electronic and optical properties of the ternary indium sulfide layered structures AInS2 (A = K, Rb and Cs)

NASA Astrophysics Data System (ADS)

Bouchenafa, M.; Sidoumou, M.; Halit, M.; Benmakhlouf, A.; Bouhemadou, A.; Maabed, S.; Bentabet, A.; Bin-Omran, S.

2018-02-01

Ab initio calculations were performed to investigate the structural, elastic, electronic and optical properties of the ternary layered systems AInS2 (A = K, Rb and Cs). The calculated structural parameters are in good agreement with the existing experimental data. Analysis of the electronic band structure shows that the three studied materials are direct band-gap semiconductors. Density of states, charge transfers and charge density distribution maps were computed and analyzed. Numerical estimations of the elastic moduli and their related properties for single-crystal and polycrystalline aggregates were predicted. The optical properties were calculated for incident radiation polarized along the [100], [010] and [001] crystallographic directions. The studied materials exhibit a noticeable anisotropic behaviour in the elastic and optical properties, which is expected due to the symmetry and the layered nature of these compounds.

HOM-Free Linear Accelerating Structure for e+ e- Linear Collider at C-Band

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kubo, Kiyoshi

2003-07-07

HOM-free linear acceleration structure using the choke mode cavity (damped cavity) is now under design for e{sup +}e{sup -} linear collider project at C-band frequency (5712 MHz). Since this structure shows powerful damping effect on most of all HOMs, there is no multibunch problem due to long range wakefields. The structure will be equipped with the microwave absorbers in each cells and also the in-line dummy load in the last few cells. The straightness tolerance for 1.8 m long structure is closer than 30 {micro}m for 25% emittance dilution limit, which can be achieved by standard machining and braising techniques.more » Since it has good vacuum pumping conductance through annular gaps in each cell, instabilities due to the interaction of beam with the residual-gas and ions can be minimized.« less

Experimental study on beam for composite CES structural system

NASA Astrophysics Data System (ADS)

Matsui, Tomoya

2017-10-01

Development study on Concrete Encase Steel (CES) composite structure system has been continuously conducted toward the practical use. CES structure is composed of steel and fiber reinforced concrete. In previous study, it was found that CES structure has good seismic performance from experimental study of columns, beam - column joints, shear walls and a two story two span frame. However, as fundamental study on CES beam could be lacking, it is necessary to understand the structural performance of CES beam. In this study, static loading tests of CES beams were conducted with experimental valuable of steel size, the presence or absence of slab and thickness of slab. And restoring characteristics, failure behavior, deformation behavior, and strength evaluation method of CES beam were investigated. As the results, it was found that CES beam showed stable hysteresis behavior. Furthermore it was found that the flexural strength of the CES beam could be evaluated by superposition strength theory.

Crystal structure of minoxidil at low temperature and polymorph prediction.

PubMed

Martín-Islán, Africa P; Martín-Ramos, Daniel; Sainz-Díaz, C Ignacio

2008-02-01

An experimental and theoretical investigation on crystal forms of the popular and ubiquitous pharmaceutical Minoxidil is presented here. A new crystallization method is presented for Minoxidil (6-(1-piperidinyl)-2,4-pyrimidinediamide 3-oxide) in ethanol-poly(ethylene glycol), yielding crystals with good quality. The crystal structure is determined at low temperature, with a final R value of 0.035, corresponding to space group P2(1) (monoclinic) with cell dimensions a = 9.357(1) A, b = 8.231(1) A, c = 12.931(2) A, and beta = 90.353(4) degrees . Theoretical calculations of the molecular structure of Minoxidil are set forward using empirical force fields and quantum-mechanical methods. A theoretical prediction for Minoxidil crystal structure shows many possible polymorphs. The predicted crystal structures are compared with X-ray experimental data obtained in our laboratory, and the experimental crystal form is found to be one of the lowest energy polymorphs.

Is the isolated ligand binding domain a good model of the domain in the native receptor?

PubMed

Deming, Dustin; Cheng, Qing; Jayaraman, Vasanthi

2003-05-16

Numerous studies have used the atomic level structure of the isolated ligand binding domain of the glutamate receptor to elucidate the agonist-induced activation and desensitization processes in this group of proteins. However, no study has demonstrated the structural equivalence of the isolated ligand binding fragments and the protein in the native receptor. In this report, using visible absorption spectroscopy we show that the electronic environment of the antagonist 6-cyano-7-nitro-2,3-dihydroxyquinoxaline is identical for the isolated protein and the native glutamate receptors expressed in cells. Our results hence establish that the local structure of the ligand binding site is the same in the two proteins and validate the detailed structure-function relationships that have been developed based on a comparison of the structure of the isolated ligand binding domain and electrophysiological consequences in the native receptor.

Chiral lactic hydrazone derivatives as potential bioactive antibacterial agents: Synthesis, spectroscopic, structural and molecular docking studies

NASA Astrophysics Data System (ADS)

Noshiranzadeh, Nader; Heidari, Azam; Haghi, Fakhri; Bikas, Rahman; Lis, Tadeusz

2017-01-01

A series of novel chiral lactic-hydrazone derivatives were synthesized by condensation of (S)-lactic acid hydrazide with salicylaldehyde derivatives and characterized by elemental analysis and spectroscopic studies (FT-IR, 1H NMR and 13C NMR spectroscopy). The structure of one compound was determined by single crystal X-ray analysis. Antibacterial activity of the synthesized compounds was studied against Staphylococcus aureus, Streptococcus pneumonia, Escherichia coli and Pseudomonas aeruginosa as bacterial cultures by broth microdilution method. All of the synthesized compounds showed good antibacterial activity with MIC range of 64-512 μg/mL. Compounds (S,E)-2-hydroxy-N-(2-hydroxy-5-nitrobenzylidene)propanehydrazide (5) and (S,E)-2-hydroxy-N-((3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl)propanehydrazide (7) were the most effective antibacterial derivatives against S. aureus and E. coli respectively with a MIC value of 64 μg/mL. Bacterial biofilm formation assay showed that these compounds significantly inhibited biofilm formation of P. aeruginosa. Also, in silico molecular docking studies were performed to show lipoteichoic acid synthase (LtaS) inhibitory effect of lactic hydrazone derivatives. The association between electronic and structural effects of some substituents on the benzylidene moiety and the biological activity of these chiral compounds were studied. Structural studies show that compound with higher hydrogen bonding interactions show higher antibacterial activity. The results show chiral hydrazone derivatives based on lactic acid hydrazide could be used as potential lead compounds for developing novel antibacterial agents.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Mo; Sun, Wenlong; Pang, Haijun, E-mail: panghj116@163.com

With tuning the ligands from bte, btp, btb to bth, four new decavanadate-based metal–organic hybrid compounds, [Zn(bte)(H{sub 2}O){sub 4}][Zn{sub 2}(bte)(H{sub 2}O){sub 10}](V{sub 10}O{sub 28})·8H{sub 2}O, [Zn{sub 2}(btp){sub 4}(H{sub 2}O){sub 6}](H{sub 2}V{sub 10}O{sub 28})·4H{sub 2}O, [Zn(H{sub 2}O){sub 6}][Zn{sub 2}(btb){sub 2}V{sub 10}O{sub 28}(H{sub 2}O){sub 6}]·4H{sub 2}O, and [Zn{sub 2}(bth)(H{sub 2}O){sub 10}](H{sub 2}V{sub 10}O{sub 28})·6H{sub 2}O (bte=1,2-bis(1,2,4-triazol-1-yl)ethane, btp=1,3-bis(1,2,4-triazol-1-y1)propane, btb=1,4-bis(1,2,4-triazol-1-y1)butane, bth=1,6-bis(1,2,4-triazol-1-y1)hexane), have been synthesized under conventional conditions. The four compounds represent the first examples of decavanadate-based metal–organic hybrids constructed by Zn–bis(triazole) complexes. Their structural analyses show that the four compounds possess different Zn–bis(triazole) structural motifs and various finally structures, which verifies that regular changingmore » the spacers of ligands is an effective strategy to tuning the structures of polyoxometalate-based hybrids. Also, the electrochemical studies show that the compounds have good electrocatalytic activities towards oxidation of nitrite molecules ascribed to V-centers. - Graphical abstract: Four compounds representing the first examples of V{sub 10}O{sub 28}-based hybrids constructed by Zn–bis(triazole) complexes have been synthesized by changing the spacers of the ligands and their electrocatalytic properties have been investigated. - Highlights: • The first examples of V{sub 10}O{sub 28}-based hybrids constructed by Zn-bis(triazole) complexes. • Verifying that changing the spacers of ligands is a strategy to tuning structures. • Showing good electrocatalytic activities toward oxidation of nitrite molecules.« less

The 3D pore structure and fluid dynamics simulation of macroporous monoliths: High permeability due to alternating channel width.

PubMed

Jungreuthmayer, Christian; Steppert, Petra; Sekot, Gerhard; Zankel, Armin; Reingruber, Herbert; Zanghellini, Jürgen; Jungbauer, Alois

2015-12-18

Polymethacrylate-based monoliths have excellent flow properties. Flow in the wide channel interconnected with narrow channels is theoretically assumed to account for favorable permeability. Monoliths were cut into 898 slices in 50nm distances and visualized by serial block face scanning electron microscopy (SBEM). A 3D structure was reconstructed and used for the calculation of flow profiles within the monolith and for calculation of pressure drop and permeability by computational fluid dynamics (CFD). The calculated and measured permeabilities showed good agreement. Small channels clearly flowed into wide and wide into small channels in a repetitive manner which supported the hypothesis describing the favorable flow properties of these materials. This alternating property is also reflected in the streamline velocity which fluctuated. These findings were corroborated by artificial monoliths which were composed of regular (interconnected) cells where narrow cells followed wide cells. In the real monolith and the artificial monoliths with interconnected flow channels similar velocity fluctuations could be observed. A two phase flow simulation showed a lateral velocity component, which may contribute to the transport of molecules to the monolith wall. Our study showed that the interconnection of small and wide pores is responsible for the excellent pressure flow properties. This study is also a guide for further design of continuous porous materials to achieve good flow properties. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

Removal of nonylphenol from industrial sludge by using an electron beam

NASA Astrophysics Data System (ADS)

Choi, Jang-Seung; Park, Jun-Hyun; Kim, Yuri; Kim, JinKyu; Jung, SeungTae; Han, Bumsoo; Alkhuraiji, Turki S.

2016-09-01

Endocrine disrupting chemicals (EDCs) and potential EDCs are mostly man-made, found in various materials such as pesticides, additives or contaminants in food, and personal care products. EDCs have been suspected to be associated with altered reproductive function in males and females increased incidence of breast cancer, abnormal growth patterns and neuro-developmental delays in children and changes in immune function. A number of processes were investigated regarding their potential for removing of endocrine disrupters. Those processes are ferric chloride coagulation, powdered activated carbon, magnetic ion exchange combined with microfiltration or ultrafiltration, as well as nanofiltration, and reverse osmosis. They show some good removal of EDCs in aqueous solution, but do not show good efficiency when EDCs are in sludge. High energy ionizing radiation has the ability to remove the EDCs with a very high degree of reliability and in a clean and efficient manner. The ionizing radiation interacts with EDCs both directly and indirectly. Direct interaction takes place with EDCs, and the structure of EDCs is destroyed or changed. During indirect interaction, radiolysis products of water result in the formation of highly reactive intermediates which then react with the target molecules, culminating in structural changes. For confirmation of radiation reduction of EDCs in industrial sludge, a pilot scale experiment up to 50 kGy of electron beam was conducted with samples from the textile dyeing industries. The experimental result showed over a 90% reduction of nonylphenol (NP) at absorbed doses of around 10 kGy.

Bioactive and biocompatible copper containing glass-ceramics with remarkable antibacterial properties and high cell viability designed for future in vivo trials.

PubMed

Popescu, R A; Magyari, K; Vulpoi, A; Trandafir, D L; Licarete, E; Todea, M; Ştefan, R; Voica, C; Vodnar, D C; Simon, S; Papuc, I; Baia, L

2016-07-19

In the present study our interest is focused on finding the efficiency of 60SiO2·(32 - x)CaO·8P2O5·xCuO (mol%) glass-ceramics, with 0 ≤ x ≤ 4 mol%, in terms of bioactivity, biocompatibility, antibacterial properties and cell viability in order to determine the most appropriate composition for their further use in in vivo trials. The sol-gel synthesized samples show a preponderantly amorphous structure with a few crystallization centers associated with the formation of an apatite and calcium carbonate crystalline phases. The Fourier Transform Infrared (FT-IR) spectra revealed slightly modified absorption bands due to the addition of copper oxide, while the information derived from the measurements performed by transmission electron microscopy, UV-vis and electron paramagnetic resonance spectroscopy showed the presence of ions and metallic copper species. X-Ray photoelectron spectroscopic analysis indicated the presence of copper metallic species, in a reduced amount, only on the sample surface with the highest Cu content. Regarding in vitro assessment of bioactivity, the results obtained by X-ray diffraction, FT-IR spectroscopy and scanning electron microscopy, demonstrated the formation of a calcium phosphate layer on all investigated sample surfaces. The inhibitory effect of the investigated samples was more significant on the Pseudomonas aeruginosa than the Staphylococcus aureus strain, the sample with the lowest concentration of copper oxide (0.5 mol%) being also the most efficient in both bacterial cultures. This sample also exhibits a very good bactericidal activity, for the other samples it was necessary to use a higher quantity to inhibit and kill the bacterial species. The secondary structure of adsorbed albumin presents few minor changes, indicating the biocompatibility of the glass-ceramics. The cell viability assay shows a good proliferation rate on samples with 0.5 and 1.5 mol% CuO, although all glass-ceramic samples exhibited a good in vivo tolerance.

Internal structure of shock waves in disparate mass mixtures

NASA Technical Reports Server (NTRS)

Chung, Chan-Hong; De Witt, Kenneth J.; Jeng, Duen-Ren; Penko, Paul F.

1992-01-01

The detailed flow structure of a normal shock wave for a gas mixture is investigated using the direct-simulation Monte Carlo method. A variable diameter hard-sphere (VDHS) model is employed to investigate the effect of different viscosity temperature exponents (VTE) for each species in a gas mixture. Special attention is paid to the irregular behavior in the density profiles which was previously observed in a helium-xenon experiment. It is shown that the VTE can have substantial effects in the prediction of the structure of shock waves. The variable hard-sphere model of Bird shows good agreement, but with some limitations, with the experimental data if a common VTE is chosen properly for each case. The VDHS model shows better agreement with the experimental data without adjusting the VTE. The irregular behavior of the light-gas component in shock waves of disparate mass mixtures is observed not only in the density profile, but also in the parallel temperature profile. The strength of the shock wave, the type of molecular interactions, and the mole fraction of heavy species have substantial effects on the existence and structure of the irregularities.

An Investigation into the Postbuckling Response of a Single Blade-Stiffened Composite Panel

NASA Astrophysics Data System (ADS)

Spediacci, Alexander Daniel

The large strength reserves of stiffened composite structures in the postbuckling range appeal to the aerospace industry because of the high strength-to weight-ratio. Design and analysis of these large-scale, complex structures is technical, and requires major computational effort. Using the building-block approach, a smaller, single-stringer panel can be a useful and efficient tool for initial design, and can reveal critical behavior of a larger, multi-stringer panel. A characterization, through finite element modeling, of buckling and postbuckling response of a single blade-stiffened composite panel is proposed. Several factors affecting buckling and postbuckling behavior are investigated, including specimen length, initial imperfections, mode switching, and skin stringer separation. Two specimens are repeatedly tested under quasi- static compression loading well into the postbuckling range, showing no sign of damage. The test data from the specimens are used to compare and validate the nonlinear finite element models, show good correlation with the models. Ultimately, this work will serve to demonstrate the safety of stiffened structures operating in the postbuckling range and allow for thinner, lighter structures, which can increase the overall efficiency of aircraft.

Analysis and numerical modelling of eddy current damper for vibration problems

NASA Astrophysics Data System (ADS)

Irazu, L.; Elejabarrieta, M. J.

2018-07-01

This work discusses a contactless eddy current damper, which is used to attenuate structural vibration. Eddy currents can remove energy from dynamic systems without any contact and, thus, without adding mass or modifying the rigidity of the structure. An experimental modal analysis of a cantilever beam in the absence of and under a partial magnetic field is conducted in the bandwidth of 01 kHz. The results show that the eddy current phenomenon can attenuate the vibration of the entire structure without modifying the natural frequencies or the mode shapes of the structure itself. In this study, a new inverse method to numerically determine the dynamic properties of the contactless eddy current damper is proposed. The proposed inverse method and the eddy current model based on a lineal viscous force are validated by a practical application. The numerically obtained transfer function correlates with the experimental one, thus showing good agreement in the entire bandwidth of 01 kHz. The proposed method provides an easy and quick tool to model and predict the dynamic behaviour of the contactless eddy current damper, thereby avoiding the use of complex analytical models.

Fabrication and Characterization of Magnesium Ferrite-Based PCL/Aloe Vera Nanofibers

PubMed Central

Thompson, Zanshe; Rahman, Shekh; Yarmolenko, Sergey; Sankar, Jagannathan; Kumar, Dhananjay

2017-01-01

Composite nanofibers of biopolymers and inorganic materials have been widely explored as tissue engineering scaffolds because of their superior structural, mechanical and biological properties. In this study, magnesium ferrite (Mg-ferrite) based composite nanofibers were synthesized using an electrospinning technique. Mg-ferrite nanoparticles were first synthesized using the reverse micelle method, and then blended in a mixture of polycaprolactone (PCL), a synthetic polymer, and Aloe vera, a natural polymer, to create magnetic nanofibers by electrospinning. The morphology, structural and magnetic properties, and cellular compatibility of the magnetic nanofibers were analyzed. Mg-ferrite/PCL/Aloe vera nanofibers showed good uniformity in fiber morphology, retained their structural integrity, and displayed magnetic strength. Experimental results, using cell viability assay and scanning electron microscopy imaging showed that magnetic nanofibers supported 3T3 cell viability. We believe that the new composite nanofibrous membranes developed in this study have the ability to mimic the physical structure and function of tissue extracellular matrix, as well as provide the magnetic and soluble metal ion attributes in the scaffolds with enhanced cell attachment, and thus improve tissue regeneration. PMID:28800071

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Xin; Wang, Cai-Zhuang; Kim, Minsung

Here, Fe-cluster-based crystal structures are predicted for chalcogenides Fe 3X 4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Additionally, using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe 3X 4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe 3X 4 can be a good candidatemore » as a rare-earth-free permanent magnet and Fe 3X 4 can be a magnetic nodal-line topological material.« less

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material

DOE PAGES

Zhao, Xin; Wang, Cai-Zhuang; Kim, Minsung; ...

2017-11-13

Here, Fe-cluster-based crystal structures are predicted for chalcogenides Fe 3X 4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Additionally, using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe 3X 4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe 3X 4 can be a good candidatemore » as a rare-earth-free permanent magnet and Fe 3X 4 can be a magnetic nodal-line topological material.« less

Analysis of Helimak Plasma Using Movies of Density Contours

NASA Astrophysics Data System (ADS)

Williams, Chad; Gentle, Kenneth; Li, Bo

2013-10-01

Using an array of Langmuir probes we have created two-dimensional contour plot movies showing the arrangement, convection, and time sequence of plasma structures inside of the Texas Helimak, which approximates aspects of the tokamak SOL. These structures are seen to vary with time, magnetic field line pitch, and applied bias voltage. The probes are distributed in two sets of 48 probes arranged in a grid with two centimeter spacing, providing good spatial resolution of these structures. We find that, for negative biases, the plasma moves away from the biased plate in agreement with the simulations. For positive biases, the plasma is found close to the bias plate. Positive biases are seen to induce more radial convection than the negatively biased case. While all structures vary with time, those at lower magnetic field line pitch are seen to vary most dramatically.

"Everyone just ate good food": 'Good food' in Islamabad, Pakistan.

PubMed

Hasnain, Saher

2018-08-01

In recent years, consumption of alternatively produced foods has increased in popularity in response to the deleterious effects of rapidly globalising and industrialised food systems. Concerns over food safety in relation to these changes may result from elevated levels of risk and changing perceptions associated with food production practices. This paper explores how the middle class residents of Islamabad, Pakistan, use the concept of 'good food' to reconnect themselves with nature, changing food systems, and traditional values. The paper also demonstrates how these ideas relate to those of organic, local, and traditional food consumption as currently used in more economically developed states in the Global North. Through research based on participant observation and semi-structured interviews, this paper illustrates that besides price and convenience, purity, freshness, association with specific places, and 'Pakistani-ness' were considered as the basis for making decisions about 'good food'. The results show that while individuals are aware of and have some access to imported organic and local food, they prefer using holistic and culturally informed concepts of 'good food' instead that reconnect them with food systems. I argue that through conceptualisations of 'good food', the urban middle class in Islamabad is reducing their disconnection and dis-embeddedness from nature, the food systems, and their social identities. The paper contributes to literature on food anxieties, reconnections in food geography, and 'good food' perceptions, with a focus on Pakistan. Copyright © 2018. Published by Elsevier Ltd.

Syntheses and characterizations of two new energetic copper–amine-DNANT complexes and their effects on thermal decomposition of RDX

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qiu, Qianqian; Xu, Kangzhen, E-mail: xukz@nwu.edu.cn; Department of Chemistry, The Hong Kong University of Science and Technology, Kowloon

Two novel copper complexes of dinitroacetonitrile (DNANT), Cu(NH{sub 3}){sub 4}(DNANT){sub 2} (1) and Cu(en){sub 2}(DNATN){sub 2} (2), have been synthesized for the first time through an unique reaction, and structurally characterized. The single-crystal X-ray structural analysis shows that the Cu{sup 2+} cations in the two complexes share a similar four-coordinated structure, which however does not directly involve the main energetic DNANT{sup −} anion. The differential scanning calorimetry (DSC) study reveals that the two complexes have higher thermal stability and lower sensitivity than the analogous FOX-7 complexes, and exhibit good catalytic action to the decomposition of RDX. - Graphical abstract: Cu(NH{submore » 3}){sub 4}(DNANT){sub 2} (1) and Cu(en){sub 2}(DNATN){sub 2} (2) have been first synthesized through an unique reaction. Cu{sup 2+} ion shares a similar four-coordinated structure in the two complexes. Display Omitted - Highlights: • A new reaction is unexpectedly found, and reaction process was discussed in this work. • Cu(NH{sub 3}){sub 4} (DNANT){sub 2}and Cu(en){sub 2}(DNATN){sub 2} were first synthesized through an unique reaction. • The structures and properties of the two complexes were discussed in detail, and they all present good application performances. • The adjacent amino-hydrazino group in AHDNE exhibits high reactivity. The work is another typical example for the reactivity.« less

A discriminatory function for prediction of protein-DNA interactions based on alpha shape modeling.

PubMed

Zhou, Weiqiang; Yan, Hong

2010-10-15

Protein-DNA interaction has significant importance in many biological processes. However, the underlying principle of the molecular recognition process is still largely unknown. As more high-resolution 3D structures of protein-DNA complex are becoming available, the surface characteristics of the complex become an important research topic. In our work, we apply an alpha shape model to represent the surface structure of the protein-DNA complex and developed an interface-atom curvature-dependent conditional probability discriminatory function for the prediction of protein-DNA interaction. The interface-atom curvature-dependent formalism captures atomic interaction details better than the atomic distance-based method. The proposed method provides good performance in discriminating the native structures from the docking decoy sets, and outperforms the distance-dependent formalism in terms of the z-score. Computer experiment results show that the curvature-dependent formalism with the optimal parameters can achieve a native z-score of -8.17 in discriminating the native structure from the highest surface-complementarity scored decoy set and a native z-score of -7.38 in discriminating the native structure from the lowest RMSD decoy set. The interface-atom curvature-dependent formalism can also be used to predict apo version of DNA-binding proteins. These results suggest that the interface-atom curvature-dependent formalism has a good prediction capability for protein-DNA interactions. The code and data sets are available for download on http://www.hy8.com/bioinformatics.htm kenandzhou@hotmail.com.

Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure

NASA Astrophysics Data System (ADS)

Skornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I.

2018-03-01

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method (DFT+DMFT). In particular, we perform a structural optimization and compute the evolution of the lattice parameters (volume, c /a ratio, and the internal z position of Se) and the electronic structure of the tetragonal (space group P 4 /n m m ) unit cell of paramagnetic FeSe. Our results for the lattice parameters obtained by structural optimization using DFT+DMFT are in good quantitative agreement with experiment, implying a crucial importance of electron correlations in determining the correct lattice properties of FeSe. Most importantly, upon compression to 10 GPa our results reveal a topological change in the Fermi surface (Lifshitz transition) which is accompanied by a two- to three-dimensional crossover and a small reduction of the quasiparticle mass renormalization compared to ambient pressure. The behavior of the momentum-resolved magnetic susceptibility χ (q ) shows no topological changes of magnetic correlations under pressure but demonstrates a reduction of the degree of the in-plane (π ,π ) stripe-type nesting. Our results for the electronic structure and lattice parameters of FeSe are in good qualitative agreement with recent experiments on its isoelectronic counterpart FeSe1 -xSx .

[The relationship between the structuralism of Levi-Strauss and linguistic methods. An attempt at applying structuralist phonologic models to the study of pathologic language].

PubMed

Lhote, E

1975-01-01

The structuralism which is generally accepted as a 'good French' school of thinking, presents in some of its applications the short-time character of fashion in such a way that one often forgets what this philosophy implicates. In this essay, the author intends to show that even though a structural method really exists, one cannot say who exactly is 'the father' of structuralism. But during the long maturity period of thought that resulted in structuralism, one important step has been made in France by Lévi-Strauss who has been using a great number of linguistic concepts, and at the same time has contributed to the consequent progress realized in that discipline. In the light of linguistics and of the works made by Lévi-Strauss some notions are redefined: those of structure, those of oppositions in the systems, those of relations inside one system, and the interactions between 'significant' and 'signifié'. Born from recent research in mathematics and cybernetics, the notion of Model, very fertile in linguistics, is an important element in the Lévi-Strauss structural methodology. With the help of examples taken from phonetics and phonology, the author intends to show how to elaborate a model, of what nature are the links between the observed object and the model, and what can be the applications of that method in the study of pathological languages; the author also intends to show that the main interest in a model of structural type is its explicative and previsional quality. A critical study of the structural analysis makes it possible to show the real contribution of structuralism: the author presents new ways that have been revealed by structuralism and some developments later on favorized by this discipline, mainly in linguistics. Remark. In this study of structuralism, the author places herself on the level with 'method' and not with 'philosophy'.

Damping in Space Constructions

NASA Astrophysics Data System (ADS)

de Vreugd, Jan; de Lange, Dorus; Winters, Jasper; Human, Jet; Kamphues, Fred; Tabak, Erik

2014-06-01

Monolithic structures are often used in optomechanical designs for space applications to achieve high dimensional stability and to prevent possible backlash and friction phenomena. The capacity of monolithic structures to dissipate mechanical energy is however limited due to the high Q-factor, which might result in high stresses during dynamic launch loads like random vibration, sine sweeps and shock. To reduce the Q-factor in space applications, the effect of constrained layer damping (CLD) is investigated in this work. To predict the damping increase, the CLD effect is implemented locally at the supporting struts in an existing FE model of an optical instrument. Numerical simulations show that the effect of local damping treatment in this instrument could reduce the vibrational stresses with 30-50%. Validation experiments on a simple structure showed good agreement between measured and predicted damping properties. This paper presents material characterization, material modeling, numerical implementation of damping models in finite element code, numerical results on space hardware and the results of validation experiments.

Critical evaluation on structural stiffness of porous cellular structure of cobalt chromium alloy

NASA Astrophysics Data System (ADS)

Abd Malek, N. M. S.; Mohamed, S. R.; Che Ghani, S. A.; Harun, W. S. Wan

2015-12-01

In order to improve the stiffness characteristics of orthopedic devices implants that mimic the mechanical behavior of bone need to be considered. With the capability of Additive layer manufacturing processes to produce orthopedic implants with tailored mechanical properties are needed. This paper discusses finite element (FE) analysis and mechanical characterization of porous medical grade cobalt chromium (CoCr) alloy in cubical structures with volume based porosity ranging between 60% to 80% produced using direct metal laser sintering (DMLS) process. ANSYS 14.0 FE modelling software was used to predict the effective elastic modulus of the samples and comparisons were made with the experimental data. The effective mechanical properties of porous samples that were determined by uniaxial compression testing show exponential decreasing trend with the increase in porosity. Finite element model shows good agreement with experimentally obtained stress-strain curve in the elastic regions. The models prove that numerical analysis of actual prosthesis implant can be computed particularly in load bearing condition

Using pig manure to promote fermentation of sugarcane molasses alcohol wastewater and its effects on microbial community structure.

PubMed

Shen, Peihong; Han, Fei; Su, Shuquan; Zhang, Junya; Chen, Zhineng; Li, Junfang; Gan, Jiayi; Feng, Bin; Wu, Bo

2014-03-01

Molasses alcohol wastewater (MAW) is difficult to be bio-treated and converted into biogas. In this study, MAW mixed with pig manure (PM) in different ratios was co-digested. Biogas production, chemical oxygen demand (COD) removal and the structure of microbial communities were monitored in the process. Our results showed that under the optimal COD ratio of PM:MAW (1.0:1.5), CODremoval and biogas yield were the highest. And in fermentation tanks with different PM to MAW ratios, the structure and composition of bacterial communities varied in the early and late stage. Furthermore, the type of main bacterial operational taxonomic units (OTUs) have no differences, yet the relative abundance of OTUs varied. The current research showed that there was a good potential to the use of PM as a co-digested material to anaerobic treatment of MAW and provided references for further improving bio-treatment of MAW. Copyright © 2014 Elsevier Ltd. All rights reserved.

[Quantitative structure-gas chromatographic retention relationship of polycyclic aromatic sulfur heterocycles using molecular electronegativity-distance vector].

PubMed

Li, Zhenghua; Cheng, Fansheng; Xia, Zhining

2011-01-01

The chemical structures of 114 polycyclic aromatic sulfur heterocycles (PASHs) have been studied by molecular electronegativity-distance vector (MEDV). The linear relationships between gas chromatographic retention index and the MEDV have been established by a multiple linear regression (MLR) model. The results of variable selection by stepwise multiple regression (SMR) and the powerful predictive abilities of the optimization model appraised by leave-one-out cross-validation showed that the optimization model with the correlation coefficient (R) of 0.994 7 and the cross-validated correlation coefficient (Rcv) of 0.994 0 possessed the best statistical quality. Furthermore, when the 114 PASHs compounds were divided into calibration and test sets in the ratio of 2:1, the statistical analysis showed our models possesses almost equal statistical quality, the very similar regression coefficients and the good robustness. The quantitative structure-retention relationship (QSRR) model established may provide a convenient and powerful method for predicting the gas chromatographic retention of PASHs.

Structure-antioxidant activity relationships of flavonoids isolated from the resinous exudate of Heliotropium sinuatum.

PubMed

Modak, Brenda; Contreras, M Leonor; González-Nilo, Fernando; Torres, René

2005-01-17

Relationships between the structural characteristics of flavonoids isolated from the resinous exudate of Heliotropium sinuatum and their antioxidant activity were studied. Radical formation energies, DeltaH of dehydrogenation and spin densities were calculated using DFT methods (B3LYP/6-31G*). Results show that studied flavonoids can be divided into two sets according to their activity. It has been found that antioxidant activity depends both on substitution pattern of hydroxyl groups of the flavonoid skeleton and the presence of an unsaturation at the C2-C3 bond. A good tendency between DeltaH of dehydrogenation and antioxidant activity was established.

The saturable absorption and reverse saturable absorption properties of Cu doped zinc oxide thin films

NASA Astrophysics Data System (ADS)

Yao, Cheng-Bao; Wen, Xin; Li, Qiang-Hua; Yan, Xiao-Yan; Li, Jin; Zhang, Ke-Xin; Sun, Wen-Jun; Bai, Li-Na; Yang, Shou-Bin

2017-03-01

We present the structure and nonlinear absorption (NLA) properties of Cu-doped ZnO (CZO) films prepared by magnetron sputtering. The films were characterized using X-ray diffraction (XRD) and scanning electron microscopy (SEM), respectively. The results show that the CZO films can maintain a wurtzite structure. Furthermore, the open-aperture (OA) Z-scan measurements of the film were carried out by nanosecond laser pulse. A transition from saturable absorption (SA) to reverse saturable absorption (RSA) was observed as the excitation intensity increasing. With good excellent nonlinear optical coefficient, the samples were expected to be the potential applications in optical devices.

A laser tomographic investigation of liquid fuel sprays

NASA Technical Reports Server (NTRS)

Yule, A. J.; Ahseng, C.; Felton, P.; Ungut, A.; Chigier, N. A.

1980-01-01

A light scattering technique is combined with a tomographic transformation to convert line of sight integrated data, measured in sprays, to measurements of droplet size and concentration in volume elements within the spray. The technique is developed and assessed by systematic experiments in axisymmetric sprays generated by twin-fluid atomisers. The good agreement found shows that, provided certain conditions are satisfied by the local spray structure, the technique provides information on spray structure, similar in detail and extent to that derived by photography, but with reduced experimental time. The technique is applied to an investigation of a kerosene spray vaporizing in a hot gas stream.

Preparation and performance of broadband antireflective sub-wavelength structures on Ge substrate

NASA Astrophysics Data System (ADS)

Shen, Xiang-Wei; Liu, Zheng-Tang; Li, Yang-Ping; Lu, Hong-Cheng; Xu, Qi-Yuan; Liu, Wen-Ting

2009-01-01

Sub-wavelength structures (SWS) were prepared on Ge substrates through photolithography and reactive ion etching (RIE) technology for broadband antireflective purposes in the long wave infrared (LWIR) waveband of 8-12 μm. Topography of the etched patterns was observed using high resolution optical microscope and atomic force microscope (AFM). Infrared transmission performance of the SWS was investigated by Fourier transform infrared (FTIR) spectrometer. Results show that the etched patterns were of high uniformity and fidelity, the SWS exhibited a good broadband antireflective performance with the increment of the average transmittance which is over 8-12 μm up to 8%.

Thickness determination of biological samples with a zeta-calibrated scanning tunneling microscope.

PubMed Central

Wang, Z H; Hartmann, T; Baumeister, W; Guckenberger, R

1990-01-01

A single-tube scanning tunneling microscope has been zeta-calibrated by using atomic steps of crystalline gold and was used for measuring the thickness of two biological samples, metal-coated as well as uncoated. The hexagonal surface layer of the bacterium Deinococcus radiodurans with an open network-type structure shows thickness values that are strongly influenced by the substrate and the preparation method. In contrast, the thickness of the purple membrane of Halobacterium halobium with its densely packed less-corrugated structure exhibits very little variation in thickness in coated preparations and the values obtained are in good agreement with x-ray data. Images PMID:2251276

Detection of stratosphere troposphere exchange in cut-off low systems

NASA Technical Reports Server (NTRS)

Price, Jeremy D.; Vaughan, Geraint

1994-01-01

The Aberystwyth MST radar has been used as part of the TOASTE program to study the structure of the tropopause in cut-off-low system with an aim to identifying regions where stratosphere-troposphere exchange are taking place. Theory predicts that the vertical gradient in reflected power is proportional to the static stability of the reflecting region, and should therefore resolve tropopause structure. Comparisons of MST power profiles with radiosonde data are presented and show good agreement, revealing regions of indefinite tropopauses, where stratosphere-troposphere exchange is thought to take place. The continuous nature of MST data allows an estimation of the size of these regions.

Bifunctional Organic Polymeric Catalysts with a Tunable Acid-Base Distance and Framework Flexibility

PubMed Central

Chen, Huanhui; Wang, Yanan; Wang, Qunlong; Li, Junhui; Yang, Shiqi; Zhu, Zhirong

2014-01-01

Acid-base bifunctional organic polymeric catalysts were synthesized with tunable structures. we demonstrated two synthesis approaches for structural fine-tune. In the first case, the framework flexibility was tuned by changing the ratio of rigid blocks to flexible blocks within the polymer framework. In the second case, we precisely adjusted the acid-base distance by distributing basic monomers to be adjacent to acidic monomers, and by changing the chain length of acidic monomers. In a standard test reaction for the aldol condensation of 4-nitrobenzaldehyde with acetone, the catalysts showed good reusability upon recycling and maintained relatively high conversion percentage. PMID:25267260

Structural and elastic properties of InX (X = P, As, Sb) at pressure and room temperature

NASA Astrophysics Data System (ADS)

Pawar, Pooja; Singh, Sadhna

2018-06-01

We have investigated the pressure-induced phase transition of InX (X = P, As, Sb) from Zinc-Blende (ZB) to NaCl structure by using realistic interaction potential model involving the effect of temperature. This model consists of Coulomb interaction, three-body interaction and short-range overlap repulsive interaction upto the second nearest neighbor involving temperature. Phase-transition pressure is associated with a sudden collapse in volume, showing the incidence of first-order phase transition. The phase-transition pressure is associated with volume collapses, and the elastic constants obtained from the present model indicate good agreement with the available experimental and theoretical data.

[Geriatric homes: a non desired "good"].

PubMed

Jaques, Maria Ermelinda Miranda Ribeiro

2007-01-01

The great problems which affect old people on this beginning of the XXI century, are not limited to illness. The morbid processes have other causes associated with them:forgetfulness, loneliness, insecurity and, specially, the lack of trust on the actual socio-political structures. This reflection treats the data collected from afield work developed in the city of Viana do Castelo, and the results show that the old people are now living alone, in precarious socio-relational conditions and with few resources to face their needs. The desired proximity with and by the citizen, at all levels, faces the distance and misconception of the supporting structures at the moment.

Study of Fuze Structure and Reliability Design Based on the Direct Search Method

NASA Astrophysics Data System (ADS)

Lin, Zhang; Ning, Wang

2017-03-01

Redundant design is one of the important methods to improve the reliability of the system, but mutual coupling of multiple factors is often involved in the design. In my study, Direct Search Method is introduced into the optimum redundancy configuration for design optimization, in which, the reliability, cost, structural weight and other factors can be taken into account simultaneously, and the redundant allocation and reliability design of aircraft critical system are computed. The results show that this method is convenient and workable, and applicable to the redundancy configurations and optimization of various designs upon appropriate modifications. And this method has a good practical value.

First-Principles Fe L 2,3 -Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sassi, Michel; Pearce, Carolyn I.; Bagus, Paul S.

X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) spectroscopies are tools in widespread use for providing detailed local atomic structure, oxidation state, and magnetic structure information for materials and organometallic complexes. The analysis of these spectra for transition-metal L-edges is routinely performed on the basis of ligand-field multiplet theory because one- and two-particle mean-field ab initio methods typically cannot describe the multiplet structure. Here we show that multireference configuration interaction (MRCI) calculations can satisfactorily reproduce measured XANES spectra for a range of complex iron oxide materials including hematite and magnetite. MRCI Fe L2,3-edge XANES and XMCD spectramore » of Fe(II)O6, Fe(III)O6, and Fe(III)O4 in magnetite are found to be in very good qualitative agreement with experiment and multiplet calculations. Point-charge embedding and small distortions of the first-shell oxygen ligands have only small effects. Oxygen K-edge XANES/XMCD spectra for magnetite investigated by a real-space Green’s function approach complete the very good qualitative agreement with experiment. Material-specific differences in local coordination and site symmetry are well reproduced, making the approach useful for assigning spectral features to specific oxidation states and coordination environments.« less

A simple and fast heuristic for protein structure comparison.

PubMed

Pelta, David A; González, Juan R; Moreno Vega, Marcos

2008-03-25

Protein structure comparison is a key problem in bioinformatics. There exist several methods for doing protein comparison, being the solution of the Maximum Contact Map Overlap problem (MAX-CMO) one of the alternatives available. Although this problem may be solved using exact algorithms, researchers require approximate algorithms that obtain good quality solutions using less computational resources than the formers. We propose a variable neighborhood search metaheuristic for solving MAX-CMO. We analyze this strategy in two aspects: 1) from an optimization point of view the strategy is tested on two different datasets, obtaining an error of 3.5%(over 2702 pairs) and 1.7% (over 161 pairs) with respect to optimal values; thus leading to high accurate solutions in a simpler and less expensive way than exact algorithms; 2) in terms of protein structure classification, we conduct experiments on three datasets and show that is feasible to detect structural similarities at SCOP's family and CATH's architecture levels using normalized overlap values. Some limitations and the role of normalization are outlined for doing classification at SCOP's fold level. We designed, implemented and tested.a new tool for solving MAX-CMO, based on a well-known metaheuristic technique. The good balance between solution's quality and computational effort makes it a valuable tool. Moreover, to the best of our knowledge, this is the first time the MAX-CMO measure is tested at SCOP's fold and CATH's architecture levels with encouraging results.

Modeling and characteristic of the SMT Board Plug connector in high speed optical communication system

NASA Astrophysics Data System (ADS)

Wu, Haoran; Dong, Zhenzhen; Wang, Tanglin; Zhao, Heng; Feng, Junbo; Cui, Naidi; Teng, Jie; Guo, Jin

2015-04-01

Modeling and characteristic of the SMT Board Plug connector, which is used to connect micro optical transceiver to the main board, are proposed and analyzed in this paper. When the high speed signal transfers from the PCB of transceiver to main board through SMT Board Plug connector, the structure and material discontinuity of the connector causes insertion losses and impedance mismatches. This makes the performance of high speed digital system exacerbated. So it is essential to analyze the signal transfer characteristics of the connector and find out what factors affected the signal quality at the design stage of the digital system. To solve this problem, Ansoft's High Frequency Structure Simulator (HFSS), based on the finite element method, was employed to build accurate 3D models, analyze the effects of various structure parameters, and obtain the full-wave characteristics of the SMT Board Plug connectors in this paper. Then an equivalent circuit model was developed. The circuit parameters were extracted precisely in the frequency range of interests by using the curve fitting method in ADS software, and the result was in good agreement with HFSS simulations up to 8GHz with different structure parameters. At last, the measurement results of S-parameter and eye diagram were given and the S-parameters showed good coincidence between the measurement and HFSS simulation up to 4GHz.

Cloning, expression, and homology modeling of GroEL protein from Leptospira interrogans serovar autumnalis strain N2.

PubMed

Natarajaseenivasan, Kalimuthusamy; Shanmughapriya, Santhanam; Velineni, Sridhar; Artiushin, Sergey C; Timoney, John F

2011-10-01

Leptospirosis is an infectious bacterial disease caused by Leptospira species. In this study, we cloned and sequenced the gene encoding the immunodominant protein GroEL from L. interrogans serovar Autumnalis strain N2, which was isolated from the urine of a patient during an outbreak of leptospirosis in Chennai, India. This groEL gene encodes a protein of 60 kDa with a high degree of homology (99% similarity) to those of other leptospiral serovars. Recombinant GroEL was overexpressed in Escherichia coli. Immunoblot analysis indicated that the sera from confirmed leptospirosis patients showed strong reactivity with the recombinant GroEL while no reactivity was observed with the sera from seronegative control patient. In addition, the 3D structure of GroEL was constructed using chaperonin complex cpn60 from Thermus thermophilus as template and validated. The results indicated a Z-score of -8.35, which is in good agreement with the expected value for a protein. The superposition of the Ca traces of cpn60 structure and predicted structure of leptospiral GroEL indicates good agreement of secondary structure elements with an RMSD value of 1.5 Å. Further study is necessary to evaluate GroEL for serological diagnosis of leptospirosis and for its potential as a vaccine component. Copyright © 2011 Beijing Genomics Institute. Published by Elsevier Ltd. All rights reserved.

A radiosity-based model to compute the radiation transfer of soil surface

NASA Astrophysics Data System (ADS)

Zhao, Feng; Li, Yuguang

2011-11-01

A good understanding of interactions of electromagnetic radiation with soil surface is important for a further improvement of remote sensing methods. In this paper, a radiosity-based analytical model for soil Directional Reflectance Factor's (DRF) distributions was developed and evaluated. The model was specifically dedicated to the study of radiation transfer for the soil surface under tillage practices. The soil was abstracted as two dimensional U-shaped or V-shaped geometric structures with periodic macroscopic variations. The roughness of the simulated surfaces was expressed as a ratio of the height to the width for the U and V-shaped structures. The assumption was made that the shadowing of soil surface, simulated by U or V-shaped grooves, has a greater influence on the soil reflectance distribution than the scattering properties of basic soil particles of silt and clay. Another assumption was that the soil is a perfectly diffuse reflector at a microscopic level, which is a prerequisite for the application of the radiosity method. This radiosity-based analytical model was evaluated by a forward Monte Carlo ray-tracing model under the same structural scenes and identical spectral parameters. The statistics of these two models' BRF fitting results for several soil structures under the same conditions showed the good agreements. By using the model, the physical mechanism of the soil bidirectional reflectance pattern was revealed.

Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds.

PubMed

Oja, M; Maran, U

2015-01-01

Absorption in gastrointestinal tract compartments varies and is largely influenced by pH. Therefore, considering pH in studies and analyses of membrane permeability provides an opportunity to gain a better understanding of the behaviour of compounds and to obtain good permeability estimates for prediction purposes. This study concentrates on relationships between the chemical structure and membrane permeability of acidic and basic drugs and drug-like compounds. The membrane permeability of 36 acidic and 61 basic compounds was measured using the parallel artificial membrane permeability assay (PAMPA) at pH 3, 5, 7.4 and 9. Descriptive and/or predictive single-parameter quantitative structure-permeability relationships were derived for all pH values. For acidic compounds, membrane permeability is mainly influenced by hydrogen bond donor properties, as revealed by models with r(2) > 0.8 for pH 3 and pH 5. For basic compounds, the best (r(2) > 0.7) structure-permeability relationships are obtained with the octanol-water distribution coefficient for pH 7.4 and pH 9, indicating the importance of partition properties. In addition to the validation set, the prediction quality of the developed models was tested with folic acid and astemizole, showing good matches between experimental and calculated membrane permeabilities at key pHs. Selected QSAR models are available at the QsarDB repository ( http://dx.doi.org/10.15152/QDB.166 ).

Discovery of potent and selective CDK8 inhibitors through FBDD approach.

PubMed

Han, Xingchun; Jiang, Min; Zhou, Chengang; Zhou, Zheng; Xu, Zhiheng; Wang, Lisha; Mayweg, Alexander V; Niu, Rui; Jin, Tai-Guang; Yang, Song

2017-09-15

A fragment library screen was carried out to identify starting points for novel CDK8 inhibitors. Optimization of a fragment hit guided by co-crystal structures led to identification of a novel series of potent CDK8 inhibitors which are highly ligand efficient, kinase selective and cellular active. Compound 16 was progressed to a mouse pharmacokinetic study and showed good oral bioavailability. Copyright © 2017 Elsevier Ltd. All rights reserved.

The structure-activity relationships of mansonone F, a potent anti-MRSA sesquiterpenoid quinone: SAR studies on the C6 and C9 analogs.

PubMed

Suh, Young-Ger; Kim, Sun Nam; Shin, Dong-Yun; Hyun, Soon-Sil; Lee, Do-Sang; Min, Kyung-Hoon; Han, Sae Mi; Li, Funan; Choi, Eung-Chil; Choi, Seong-Hak

2006-01-01

For the systematic SAR study on mansonone F, a series of C6 and C9 analogs of mansonone F have been synthesized and their anti-MRSA activities were evaluated. Most of the analogs exhibited good or excellent anti-MRSA activities. In particular, the 6-n-butylmansonone F showed fourfold higher antibacterial activities compared to that of vancomycin.

Bispolides, novel 20-membered ring macrodiolide antibiotics from microbispora.

PubMed

Okujo, Noriyuki; Iinuma, Hironobu; George, Annie; Eim, Khor Siew; Li, Tan Lee; Ting, Ng Szu; Jye, Tan Chin; Hotta, Kunimoto; Hatsu, Masahiro; Fukagawa, Yasuo; Shibahara, Seiji; Numata, Keiichi; Kondo, Shinichi

2007-03-01

Seven new related compounds named bispolides A1, A2, A3, B1, B2a, B2b and B3, have been found in a culture of Microbispora sp. A34030, isolated from a Malaysian soil sample. The planar structures were elucidated to be new 20-membered ring macrodiolide antibiotics on the basis of MS and NMR spectroscopic analyses. These antibiotics showed a good anti-MRSA activity in vitro.

Synthetic Seismogram Modeling.

DTIC Science & Technology

1982-11-15

various phases ( designated A, B, C, etc.) are indicated on the seismic record section at the top of the diagram. The observed travel times show a good...structure of the Yellowstone aperture seismic array (LAS), Moatana, U.S. region and experiment design , J. Geophys. Geol. Suwv. Open File Rep. 1671, 1972. Res...also display little For clarity in both typography and conitext, we coherence in waveform or even in the envelope of shall henceforth write -P-bar in

Energy levels and life times calculations of Mo XXXI

NASA Astrophysics Data System (ADS)

Wajid, Abdul; Jabeen, S.; Husain, Abid

2018-05-01

Fine-structure energy levels belonging to 2p63s2, 2p63s3p, 2p63p2 and 2p63p3d for Mo XXXI have been calculated using the multi-configuration Dirac-Fock method including Quantum electrodynamics (QED) corrections. Most of our calculations of energy levels show good agreement with experimental data available on NIST. Lifetimes for excited levels have also been calculated.

Naval Structural Materials: Requirements, Issues, and Opportunities.

DTIC Science & Technology

1981-04-10

because of the alloy’s relatively good corrosion resistance at high strength levels. The data 0 of Fig. 5 show the effects of electrochemical potential...STRENGTH,a-y (ksi) Fig. 5 Stress corrosion cracking data for high strength stainless steel (17-4PH) of different yield strengths under four electrochemical ... behavior . In contrast to the previously discussed results for low-carbon steel , heat treatment has only a small effect on the fatigue behavior of either

Fast Gaussian kernel learning for classification tasks based on specially structured global optimization.

PubMed

Zhong, Shangping; Chen, Tianshun; He, Fengying; Niu, Yuzhen

2014-09-01

For a practical pattern classification task solved by kernel methods, the computing time is mainly spent on kernel learning (or training). However, the current kernel learning approaches are based on local optimization techniques, and hard to have good time performances, especially for large datasets. Thus the existing algorithms cannot be easily extended to large-scale tasks. In this paper, we present a fast Gaussian kernel learning method by solving a specially structured global optimization (SSGO) problem. We optimize the Gaussian kernel function by using the formulated kernel target alignment criterion, which is a difference of increasing (d.i.) functions. Through using a power-transformation based convexification method, the objective criterion can be represented as a difference of convex (d.c.) functions with a fixed power-transformation parameter. And the objective programming problem can then be converted to a SSGO problem: globally minimizing a concave function over a convex set. The SSGO problem is classical and has good solvability. Thus, to find the global optimal solution efficiently, we can adopt the improved Hoffman's outer approximation method, which need not repeat the searching procedure with different starting points to locate the best local minimum. Also, the proposed method can be proven to converge to the global solution for any classification task. We evaluate the proposed method on twenty benchmark datasets, and compare it with four other Gaussian kernel learning methods. Experimental results show that the proposed method stably achieves both good time-efficiency performance and good classification performance. Copyright © 2014 Elsevier Ltd. All rights reserved.

Empirical analyses on the development trend of non-ferrous metal industry under China’s new normal

NASA Astrophysics Data System (ADS)

Li, C. X.; Liu, C. X.; Zhang, Q. L.

2017-08-01

The CGE model of Yunnan’s macro economy was constructed based on the input-output data of Yunnan in 2012, and the development trend of the non-ferrous metals industry (NMI) under the China’s new normal was simulated. In view of this, according to different expected economic growth, and optimized economic structure, the impact on development of Yunnan NMI was simulated. The results show that the NMI growth rate is expected to decline when the economic growth show a downward trend, but the change of the proportion is relatively small. Moreover, the structure in proportion was adjusted to realize the economic structure optimization, while the proportion of NMI in GDP will decline. In contrast, the biggest influence on the NMI is the change of economic structure. From the statistics of last two years, we can see that NMI is growing, and at the same time, its proportion is declining, which is consistent with the results of simulation. But the adjustment of economic structure will take a long time. It is need to improve the proportion of deep-processing industry, extend the industrial chain, enhance the value chain, so as to be made good use of resource advantage.

Hierarchical core-shell structure of ZnO nanorod@NiO/MoO₂ composite nanosheet arrays for high-performance supercapacitors.

PubMed

Hou, Sucheng; Zhang, Guanhua; Zeng, Wei; Zhu, Jian; Gong, Feilong; Li, Feng; Duan, Huigao

2014-08-27

A hierarchical core-shell structure of ZnO nanorod@NiO/MoO2 composite nanosheet arrays on nickel foam substrate for high-performance supercapacitors was constructed by a two-step solution-based method involving two hydrothermal processes followed by a calcination treatment. Compared to one composed of pure NiO/MoO2 composite nanosheets, the hierarchical core-shell structure electrode displays better pseudocapacitive behaviors in 2 M KOH, including high areal specific capacitance values of 1.18 F cm(-2) at 5 mA cm(-2) and 0.6 F cm(-2) at 30 mA cm(-2) as well as relatively good rate capability at high current densities. Furthermore, it also shows remarkable cycle stability, remaining at 91.7% of the initial value even after 4000 cycles at a current density of 10 mA cm(-2). The enhanced pseudocapacitive behaviors are mainly due to the unique hierarchical core-shell structure and the synergistic effect of combining ZnO nanorod arrays and NiO/MoO2 composite nanosheets. This novel hierarchical core-shell structure shows promise for use in next-generation supercapacitors.

Structural versus dynamical origins of mean-field behavior in a self-organized critical model of neuronal avalanches

NASA Astrophysics Data System (ADS)

Moosavi, S. Amin; Montakhab, Afshin

2015-11-01

Critical dynamics of cortical neurons have been intensively studied over the past decade. Neuronal avalanches provide the main experimental as well as theoretical tools to consider criticality in such systems. Experimental studies show that critical neuronal avalanches show mean-field behavior. There are structural as well as recently proposed [Phys. Rev. E 89, 052139 (2014), 10.1103/PhysRevE.89.052139] dynamical mechanisms that can lead to mean-field behavior. In this work we consider a simple model of neuronal dynamics based on threshold self-organized critical models with synaptic noise. We investigate the role of high-average connectivity, random long-range connections, as well as synaptic noise in achieving mean-field behavior. We employ finite-size scaling in order to extract critical exponents with good accuracy. We conclude that relevant structural mechanisms responsible for mean-field behavior cannot be justified in realistic models of the cortex. However, strong dynamical noise, which can have realistic justifications, always leads to mean-field behavior regardless of the underlying structure. Our work provides a different (dynamical) origin than the conventionally accepted (structural) mechanisms for mean-field behavior in neuronal avalanches.

Identifying Novel Molecular Structures for Advanced Melanoma by Ligand-Based Virtual Screening

PubMed Central

Wang, Zhao; Lu, Yan; Seibel, William; Miller, Duane D.; Li, Wei

2009-01-01

We recently discovered a new class of thiazole analogs that are highly potent against melanoma cells. To expand the structure-activity relationship study and to explore potential new molecular scaffolds, we performed extensive ligand-based virtual screening against a compound library containing 342,910 small molecules. Two different approaches of virtual screening were carried out using the structure of our lead molecule: 1) connectivity-based search using Scitegic Pipeline Pilot from Accelerys and 2) molecular shape similarity search using Schrodinger software. Using a testing compound library, both approaches can rank similar compounds very high and rank dissimilar compounds very low, thus validating our screening methods. Structures identified from these searches were analyzed, and selected compounds were tested in vitro to assess their activity against melanoma cancer cell lines. Several molecules showed good anticancer activity. While none of the identified compounds showed better activity than our lead compound, they provided important insight into structural modifications for our lead compound and also provided novel platforms on which we can optimize new classes of anticancer compounds. One of the newly synthesized analogs based on this virtual screening has improved potency and selectivity against melanoma. PMID:19445498

Ultrasonic-assisted synthesis of nano lead(II) coordination polymer as precursors for preparation of lead(II) oxide nano-structures: Thermal, optical properties and XRD studies.

PubMed

Ghavidelaghdam, Elham; Shahverdizadeh, Gholam Hossein; Motameni Tabatabai, Javad; Mirtamizdoust, Babak

2018-04-01

Nano structure of a lead (II) coordination polymer [Pb 2 (C 2 Cl 3 O 2 ) 2 (NO 3 ) 2 (C l2 H 8 N 2 ) 2 ] n (1), has been synthesized by a sonochemical method in different concentrations. The nano particles were characterized by scanning electron microscopy (SEM) X-ray powder diffraction (XRD), FT-IR spectroscopy and elemental analyses. The thermal stability of nano structure is closely investigated via thermal gravimetric (TGA), and compared with crystalline structure. The compounds are then heated to 600 °C to produce PbO nano particles. The resulting PbO is characterized through XRD and SEM analyses. Concentration of initial reagents effects on size and morphology of nano-structured compound 1 have been studied and show that low concentrations of initial reagents decreased particles size and leaded to uniform nano particles morphology. The photoluminescence properties of the prepared compound, as crystalline and as nanoparticles, have been investigated. The result showed a good correlation between the size and emission wavelength. Copyright © 2017. Published by Elsevier B.V.

National Dam Safety Program. Structure F-1 (MO 20512), Verdigris - Neosho River Basin, Newton County, Missouri. Phase I Inspection Report.

DTIC Science & Technology

1980-08-01

soil series. These soils generally make good fill material when properly compacted. The "Geologic Map ot Missouri" indicates that two known faults run in...appurtenant structures, reser- voir, and downstream features are presented in Appendix D. B. Dam: The dam appears to be in good condition. No sloughing...or sliding of the embankment was noted. The horizontal and vertical alignments of the crest were good , and no surfacing cracking or unusual movement

Playing relativistic billiards beyond graphene

NASA Astrophysics Data System (ADS)

Sadurní, E.; Seligman, T. H.; Mortessagne, F.

2010-05-01

The possibility of using hexagonal structures in general, and graphene in particular, to emulate the Dirac equation is the topic under consideration here. We show that Dirac oscillators with or without rest mass can be emulated by distorting a tight-binding model on a hexagonal structure. In the quest to make a toy model for such relativistic equations, we first show that a hexagonal lattice of attractive potential wells would be a good candidate. Firstly, we consider the corresponding one-dimensional (1D) model giving rise to a 1D Dirac oscillator and then construct explicitly the deformations needed in the 2D case. Finally, we discuss how such a model can be implemented as an electromagnetic billiard using arrays of dielectric resonators between two conducting plates that ensure evanescent modes outside the resonators for transversal electric modes, and we describe a feasible experimental setup.

Characteristic Analysis and Experiment of a Dynamic Flow Balance Valve

NASA Astrophysics Data System (ADS)

Bin, Li; Song, Guo; Xuyao, Mao; Chao, Wu; Deman, Zhang; Jin, Shang; Yinshui, Liu

2017-12-01

Comprehensive characteristics of a dynamic flow balance valve of water system were analysed. The flow balance valve can change the drag efficient automatically according to the condition of system, and the effective control flowrate is constant in the range of job pressure. The structure of the flow balance valve was introduced, and the theoretical calculation formula for the variable opening of the valve core was derived. A rated pressure of 20kPa to 200kPa and a rated flowrate of 10m3/h were offered in the numerical work. Static and fluent CFX analyses show good behaviours: through the valve core structure optimization and improve design of the compressive spring, the dynamic flow balance valve can stabilize the flowrate of system evidently. And experiments show that the flow control accuracy is within 5%.

First principle study of structural, elastic and electronic properties of APt3 (A=Mg, Sc, Y and Zr)

NASA Astrophysics Data System (ADS)

Benamer, A.; Roumili, A.; Medkour, Y.; Charifi, Z.

2018-02-01

We report results obtained from first principle calculations on APt3 compounds with A=Mg, Sc, Y and Zr. Our results of the lattice parameter a are in good agreement with experimental data, with deviations less than 0.8%. Single crystal elastic constants are calculated, then polycrystalline elastic moduli (bulk, shear and Young moduli, Poisson ration, anisotropy factor) are presented. Based on Debye model, Debye temperature ϴD is calculated from the sound velocities Vl, Vt and Vm. Band structure results show that the studied compounds are electrical conductors, the conduction mechanism is assured by Pt-d electrons. Different hybridisation states are observed between Pt-d and A-d orbitals. The study of the charge density distribution and the population analysis shows the coexistence of ionic, covalent and metallic bonds.

A Biomimetic Structural Health Monitoring Approach Using Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Liu, Yingtao; Rajadas, Abhishek; Chattopadhyay, Aditi

2012-07-01

A self-sensing nanocomposite material has been developed to track the presence of damage in complex composite structures. Multiwalled carbon nanotubes are integrated with polymer matrix to develop a novel bonding material with sensing capabilities. The changes of the piezoresistance in the presence of damage are used to monitor the condition of bonded joints, where the usual bonding material is replaced by the self-sensing nanocomposite. The feasibility of this concept is investigated through experiments conducted on single-lap joints subject to monotonic tensile loading conditions. The results show that the self-sensing nanocomposite is sensitive to crack propagation within the matrix material. An acoustic emission-based sensing technique has been used to validate these results and shows good correlation with damage growth. A digital image correlation system is used to measure the shear strain field in the joint area.

[The preparation of a new hydroxyapatite and the study on its cytocompatibility].

PubMed

Tao, Kai; Mao, Tianqiu; Chen, Fulin; Liu, Xiaoyan

2006-08-01

The cuttlebones, harvested from cuttles, undergo the chemical reaction in high temperature and high pressure for a certain time. The products are qualitatively analysed, and spacial structure observation and cytocompatibility are tested. The results show that the chemical component of the cuttlebone is CaCO3 and the crystal type is aragonite. Cuttlebones undergo a hydro-thermal reaction, and thus transform into hydroxyapatite-that is, the cuttlebone-transformed hydroxyapatite(CBHA). The CBHA materials have the interconnected microporous network structures. Under the high magnification, CBHAs appear to have many micro-spheres, thus construct a new self-assembled nano-material system. The marrow stromal osteoblasts can adhere to and proliferate well on the surface of the CBHAs. These results show that CBHAs have good biocompatibility. Therefore, it can be a potential candidate scaffold for bone tissue engineering.

Gas-Phase Reactions of Dimethyl Disulfide with Aliphatic Carbanions - A Mass Spectrometry and Computational Study

NASA Astrophysics Data System (ADS)

Franczuk, Barbara; Danikiewicz, Witold

2018-03-01

Ion-molecule reactions of Me2S2 with a wide range of aliphatic carbanions differing by structure and proton affinity values have been studied in the gas phase using mass spectrometry techniques and DFT calculations. The analysis of the spectra shows a variety of product ions formed via different reaction mechanisms, depending on the structure and proton affinity of the carbanion. Product ions of thiophilic reaction ( m/z 47), SN2 ( m/z 79), and E2 elimination - addition sequence of reactions ( m/z 93) can be observed. Primary products of thiophilic reaction can undergo subsequent SN2 and proton transfer reactions. Gibbs free energy profiles calculated for experimentally observed reactions using PBE0/6-311+G(2d,p) method show good agreement with experimental results. [Figure not available: see fulltext.

Age and Pathway Diagnostics for a Stratospheric General Circulation Model

NASA Technical Reports Server (NTRS)

Schoeberl, Mark R.; Douglass, Anne R.; Polansky, Brian

2004-01-01

Using a variety of age diagnostic experiments we examine the stratospheric age spectrum of the Goddard Finite Volume Generd Circulation Model. Pulse tracer release age-of-air computations are compared to forward and backward trajectory computations. These comparisons show good agreement, and the age-of-air also compares well with observed long lived tracers. Pathway diagnostics show how air arrives in the lowermost stratosphere and the age structure of that region. Using tracers with different lifetimes we can estimate the age spectrum - this technique should be useful in diagnosing transport from various trace gas observations.

Assembly of cucumber (Cucumis sativus L.) somaclones

NASA Astrophysics Data System (ADS)

Skarzyńska, Agnieszka; Kuśmirek, Wiktor; Pawełkowicz, Magdalena; PlÄ der, Wojciech; Nowak, Robert M.

2017-08-01

The development of next generation sequencing opens the possibility of using sequencing in various plant studies, such as finding structural changes and small polymorphisms between species and within them. Most analyzes rely on genomic sequences and it is crucial to use well-assembled genomes of high quality and completeness. Herein we compare commonly available programs for genomic assembling and newly developed software - dnaasm. Assemblies were tested on cucumber (Cucumis sativus L.) lines obtained by in vitro regeneration (somaclones), showing different phenotypes. Obtained results shows that dnaasm assembler is a good tool for short read assembly, which allows obtaining genomes of high quality and completeness.

Evanescent waves and deaf bands in sonic crystals

NASA Astrophysics Data System (ADS)

Romero-García, V.; Garcia-Raffi, L. M.; Sánchez-Pérez, J. V.

2011-12-01

The properties of sonic crystals (SC) are theoretically investigated in this work by solving the inverse problem k(ω) using the extended plane wave expansion (EPWE). The solution of the resulting eigenvalue problem gives the complex band structure which takes into account both the propagating and the evanescent modes. In this work we show the complete mathematical formulation of the EPWE for SC and the supercell approximation for its use in both a complete SC and a SC with defects. As an example we show a novel interpretation of the deaf bands in a complete SC in good agreement with multiple scattering simulations.

Massive integration of diverse protein quality assessment methods to improve template based modeling in CASP11.

PubMed

Cao, Renzhi; Bhattacharya, Debswapna; Adhikari, Badri; Li, Jilong; Cheng, Jianlin

2016-09-01

Model evaluation and selection is an important step and a big challenge in template-based protein structure prediction. Individual model quality assessment methods designed for recognizing some specific properties of protein structures often fail to consistently select good models from a model pool because of their limitations. Therefore, combining multiple complimentary quality assessment methods is useful for improving model ranking and consequently tertiary structure prediction. Here, we report the performance and analysis of our human tertiary structure predictor (MULTICOM) based on the massive integration of 14 diverse complementary quality assessment methods that was successfully benchmarked in the 11th Critical Assessment of Techniques of Protein Structure prediction (CASP11). The predictions of MULTICOM for 39 template-based domains were rigorously assessed by six scoring metrics covering global topology of Cα trace, local all-atom fitness, side chain quality, and physical reasonableness of the model. The results show that the massive integration of complementary, diverse single-model and multi-model quality assessment methods can effectively leverage the strength of single-model methods in distinguishing quality variation among similar good models and the advantage of multi-model quality assessment methods of identifying reasonable average-quality models. The overall excellent performance of the MULTICOM predictor demonstrates that integrating a large number of model quality assessment methods in conjunction with model clustering is a useful approach to improve the accuracy, diversity, and consequently robustness of template-based protein structure prediction. Proteins 2016; 84(Suppl 1):247-259. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Genetic Structure of the Han Chinese Population Revealed by Genome-wide SNP Variation

PubMed Central

Chen, Jieming; Zheng, Houfeng; Bei, Jin-Xin; Sun, Liangdan; Jia, Wei-hua; Li, Tao; Zhang, Furen; Seielstad, Mark; Zeng, Yi-Xin; Zhang, Xuejun; Liu, Jianjun

2009-01-01

Population stratification is a potential problem for genome-wide association studies (GWAS), confounding results and causing spurious associations. Hence, understanding how allele frequencies vary across geographic regions or among subpopulations is an important prelude to analyzing GWAS data. Using over 350,000 genome-wide autosomal SNPs in over 6000 Han Chinese samples from ten provinces of China, our study revealed a one-dimensional “north-south” population structure and a close correlation between geography and the genetic structure of the Han Chinese. The north-south population structure is consistent with the historical migration pattern of the Han Chinese population. Metropolitan cities in China were, however, more diffused “outliers,” probably because of the impact of modern migration of peoples. At a very local scale within the Guangdong province, we observed evidence of population structure among dialect groups, probably on account of endogamy within these dialects. Via simulation, we show that empirical levels of population structure observed across modern China can cause spurious associations in GWAS if not properly handled. In the Han Chinese, geographic matching is a good proxy for genetic matching, particularly in validation and candidate-gene studies in which population stratification cannot be directly accessed and accounted for because of the lack of genome-wide data, with the exception of the metropolitan cities, where geographical location is no longer a good indicator of ancestral origin. Our findings are important for designing GWAS in the Chinese population, an activity that is expected to intensify greatly in the near future. PMID:19944401

What is a 'good' job? Modelling job quality for blue collar workers.

PubMed

Jones, Wendy; Haslam, Roger; Haslam, Cheryl

2017-01-01

This paper proposes a model of job quality, developed from interviews with blue collar workers: bus drivers, manufacturing operatives and cleaners (n  =  80). The model distinguishes between core features, important for almost all workers, and 'job fit' features, important to some but not others, or where individuals might have different preferences. Core job features found important for almost all interviewees included job security, personal safety and having enough pay to meet their needs. 'Job fit' features included autonomy and the opportunity to form close relationships. These showed more variation between participants; priorities were influenced by family commitments, stage of life and personal preference. The resulting theoretical perspective indicates the features necessary for a job to be considered 'good' by the person doing it, whilst not adversely affecting their health. The model should have utility as a basis for measuring and improving job quality and the laudable goal of creating 'good jobs'. Practitioner Summary: Good work can contribute positively to health and well-being, but there is a lack of agreement regarding the concept of a 'good' job. A model of job quality has been constructed based on semi-structured worker interviews (n  =  80). The model emphasises the need to take into account variation between individuals in their preferred work characteristics.

Psychometric properties of the Satisfaction with Life Scale (SWLS): secondary analysis of the Mexican Health and Aging Study.

PubMed

López-Ortega, Mariana; Torres-Castro, Sara; Rosas-Carrasco, Oscar

2016-12-09

The Satisfaction with Life Scale (SWLS) has been widely used and has proven to be a valid and reliable instrument for assessing satisfaction with life in diverse population groups, however, research on satisfaction with life and validation of different measuring instruments in Mexican adults is still lacking. The objective was to evaluate the psychometric properties of the Satisfaction with Life Scale (SWLS) in a representative sample of Mexican adults. This is a methodological study to evaluate a satisfaction with life scale in a sample of 13,220 Mexican adults 50 years of age or older from the 2012 Mexican Health and Aging Study. The scale's reliability (internal consistency) was analysed using Cronbach's alpha and inter-item correlations. An exploratory factor analysis was also performed. Known-groups validity was evaluated comparing good-health and bad-health participants. Comorbidity, perceived financial situation, self-reported general health, depression symptoms, and social support were included to evaluate the validity between these measures and the total score of the scale using Spearman's correlations. The analysis of the scale's reliability showed good internal consistency (α = 0.74). The exploratory factor analysis confirmed the existence of a unique factor structure that explained 54% of the variance. SWLS was related to depression, perceived health, financial situation, and social support, and these relations were all statistically significant (P < .01). There was significant difference in life satisfaction between the good- and bad-health groups. Results show good internal consistency and construct validity of the SWLS. These results are comparable with results from previous studies. Meeting the study's objective to validate the scale, the results show that the Spanish version of the SWLS is a reliable and valid measure of satisfaction with life in the Mexican context.

Novel self-expandable, stent-based transcatheter pulmonic valve: a preclinical animal study.

PubMed

Kim, Gi Beom; Lim, Hong-Gook; Kim, Yong Jin; Choi, Eun Young; Kwon, Bo Sang; Jeong, Saeromi

2014-04-15

Because transcatheter implantation of pulmonary valve is indicated for limited-size dysfunctional right ventricular outflow tract only as a balloon-expandable stent, we investigated the feasibility of a large-diameter self-expandable valved stent and the durability of the valve after >6 months. We made a nitinol-wire-based, self-expandable valved stent with leaflets made from porcine pericardium. The porcine pericardium was treated with α-galactosidase, glutaraldehyde, and glycine after decellularization. After cutting the inguinal or cervical area, we implanted a valved stent in 12 sheep through the femoral or jugular vein by using an 18-Fr delivery catheter, controlling the catheter handles and hook block under fluoroscopic and echocardiographic guidance. The mean body weight of sheep was 43.9 kg. We successfully implanted valved stents (diameter: 24 mm in 7 sheep, 26 mm in 5 sheep) in good position in 8 sheep, in the main pulmonary artery (PA) in 2 sheep, and in the right ventricular outlet tract (RVOT) in 2 sheep. We sacrificed 8 sheep (6 sheep in good position, 1 sheep in the main PA, and 1 sheep in the RVOT) after >6 months. Five of the 6 sheep implanted in good position showed well-preserved valve morphology at the time of sacrifice. Histologic findings after routine sacrifice showed well-maintained collagen wave structure and no visible calcification in all explanted valve leaflets. Transcatheter implantation of a nitinol-wire-based, self-expandable valved stent in the pulmonic valve was feasible, and stents implanted in good position showed well-preserved valve leaflets with functional competence in the mid-term results. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Jacket-free stir bar sorptive extraction with bio-inspired polydopamine-functionalized immobilization of cross-linked polymer on stainless steel wire.

PubMed

Zhang, Zixin; Zhang, Wenpeng; Bao, Tao; Chen, Zilin

2015-08-14

Stainless steel wire (SSW) is a good substrate for stir bar sorptive extraction (SBSE). However, it is still a challenge to immobilize commonly used cross-linked polymers onto SSW. In this work, we present a new approach for immobilization of the cross-linked organic polymer onto SSW for jacket-free SBSE. A dopamine derivative was firstly synthesized; by introducing a mussel-inspired polydopamine process, a stable coating layer was finally generated on the surface of SSW. Secondly, the cross-linked polymer was synthesized on the polydopamine-modified SSW by using acetonitrile as the porogen, acrylamide (AA) as the functional monomer, ethylene glycol dimethacrylate (EGDMA) as the cross-linker and 2,2'-azobis (2-methylpropionitrile) as the initiator. A diluted pre-polymerization solution was carefully prepared to generate a thin layer of the polymer. The prepared poly(EGDMA-AA)-modified stir bar showed high stability and good tolerance toward stirring, ultrasonication, organic solvents, and strong acidic and basic conditions. Morphology and structure characterization of coatings were performed by scanning electron microscopy and Fourier transform infrared spectra, respectively. The prepared poly(EGDMA-AA)-modified stir bar showed great extraction efficiency toward protoberberines, with enrichment factors of 19-42. An SBSE-HPLC method was also developed for quantitative analysis of protoberberines. The method showed low limits of detection (0.06-0.15 ng mL(-1)), wide linear range (0.5-400 ng mL(-1)), good linearity (R≥0.9980) and good reproducibility (RSD≤3.60% for intra-day, RSD≤4.73% for inter-day). The developed method has been successfully applied to determine protoberberines in herb and rat plasma samples, with recoveries of 88.53-114.61%. Copyright © 2015 Elsevier B.V. All rights reserved.

Markov Dynamics as a Zooming Lens for Multiscale Community Detection: Non Clique-Like Communities and the Field-of-View Limit

PubMed Central

Schaub, Michael T.; Delvenne, Jean-Charles; Yaliraki, Sophia N.; Barahona, Mauricio

2012-01-01

In recent years, there has been a surge of interest in community detection algorithms for complex networks. A variety of computational heuristics, some with a long history, have been proposed for the identification of communities or, alternatively, of good graph partitions. In most cases, the algorithms maximize a particular objective function, thereby finding the ‘right’ split into communities. Although a thorough comparison of algorithms is still lacking, there has been an effort to design benchmarks, i.e., random graph models with known community structure against which algorithms can be evaluated. However, popular community detection methods and benchmarks normally assume an implicit notion of community based on clique-like subgraphs, a form of community structure that is not always characteristic of real networks. Specifically, networks that emerge from geometric constraints can have natural non clique-like substructures with large effective diameters, which can be interpreted as long-range communities. In this work, we show that long-range communities escape detection by popular methods, which are blinded by a restricted ‘field-of-view’ limit, an intrinsic upper scale on the communities they can detect. The field-of-view limit means that long-range communities tend to be overpartitioned. We show how by adopting a dynamical perspective towards community detection [1], [2], in which the evolution of a Markov process on the graph is used as a zooming lens over the structure of the network at all scales, one can detect both clique- or non clique-like communities without imposing an upper scale to the detection. Consequently, the performance of algorithms on inherently low-diameter, clique-like benchmarks may not always be indicative of equally good results in real networks with local, sparser connectivity. We illustrate our ideas with constructive examples and through the analysis of real-world networks from imaging, protein structures and the power grid, where a multiscale structure of non clique-like communities is revealed. PMID:22384178

Fiber optic humidity sensor based on the graphene oxide/PVA composite film

NASA Astrophysics Data System (ADS)

Wang, Youqing; Shen, Changyu; Lou, Weimin; Shentu, Fengying

2016-08-01

Fiber optic humidity sensor based on an in-fiber Mach-Zehnder interferometer (MZI) coated with graphene oxide (GO)/PVA composite film was investigated. The MZI is constructed of two waist-enlarged tapers. The length between two waist-enlarged tapers is 20 mm. By comparing the experiment results of MZI coated with different GO/PVA composite films, composite film formed by the ratio of 0.3 g PVA mixed with 10 ml GO dispersion shows a better performance of relative humidity sensing. By using the molecular structure model of the composited GO/PVA, the operation mechanism between GO/PVA composite film and water molecules was illustrated. The sensitivity of 0.193 dB/%RH with a linear correlation coefficient of 99.1% and good stability under the relative humidity range of 25-80% was obtained. Temperature effect on the proposed fiber optic humidity sensor was also considered and analyzed. According to the repetitive experimental results, the proposed humidity sensor shows a good repeatability.

Introducing a short version of the physical self description questionnaire: new strategies, short-form evaluative criteria, and applications of factor analyses.

PubMed

Marsh, Herbert W; Martin, Andrew J; Jackson, Susan

2010-08-01

Based on the Physical Self Description Questionnaire (PSDQ) normative archive (n = 1,607 Australian adolescents), 40 of 70 items were selected to construct a new short form (PSDQ-S). The PSDQ-S was evaluated in a new cross-validation sample of 708 Australian adolescents and four additional samples: 349 Australian elite-athlete adolescents, 986 Spanish adolescents, 395 Israeli university students, 760 Australian older adults. Across these six groups, the 11 PSDQ-S factors had consistently high reliabilities and invariant factor structures. Study 1, using a missing-by-design variation of multigroup invariance tests, showed invariance across 40 PSDQ-S items and 70 PSDQ items. Study 2 demonstrated factorial invariance over a 1-year interval (test-retest correlations .57-.90; Mdn = .77), and good convergent and discriminant validity in relation to time. Study 3 showed good and nearly identical support for convergent and discriminant validity of PSDQ and PSDQ-S responses in relation to two other physical self-concept instruments.

Production and properties of high strength Ni free Zr-based BMGs

NASA Astrophysics Data System (ADS)

Iqbal, M.; Wang, W. H.

2014-06-01

Bulk metallic glasses (BMGs) are well known for very attractive physical, mechanical and thermal properties. Zr-based BMGs are used as structural materials in sports goods, electronics, jewelry, medical and aerospace applications. Ni free Zr48Cu36Al8M8 (M = Nb, Ti and Ta) BMGs are successfully synthesized by Cu mold casting technique. Differential scanning calorimetery (DSC) results show that the Zr48Cu36Al8Nb8 BMG have good thermal stability, wide supercooled liquid region of 80 K and contain the double stage crystallization. The alloy has fracture strength of 1.953 GPa. Shear angle was measured to be in the range of 43.5±5° for the alloy studied. Vicker's hardness of the BMGs was found to be over 500 Hv for the as cast alloy which enhanced about 11 % more by annealing up to 600 °C/20 min. Intersected shear bands were observed. The observed promising mechanical and thermal properties showed that BMG studied can be used for industrial applications.

Molecularly imprinted fluorescent hollow nanoparticles as sensors for rapid and efficient detection λ-cyhalothrin in environmental water.

PubMed

Wang, Jixiang; Qiu, Hao; Shen, Hongqiang; Pan, Jianming; Dai, Xiaohui; Yan, Yongsheng; Pan, Guoqing; Sellergren, Börje

2016-11-15

Molecularly imprinted fluorescent polymers have shown great promise in biological or chemical separations and detections, due to their high stability, selectivity and sensitivity. In this work, molecularly imprinted fluorescent hollow nanoparticles, which could rapidly and efficiently detect λ-cyhalothrin (a toxic insecticide) in water samples, was reported. The molecularly imprinted fluorescent sensor showed excellent sensitivity (the limit of detection low to 10.26nM), rapid detection rate (quantitative detection of λ-cyhalothrin within 8min), regeneration ability (maintaining good fluorescence properties after 8 cycling operation) and appreciable selectivity over several structural analogs. Moreover, the fluorescent sensor was further used to detect λ-cyhalothrin in real samples form the Beijing-Hangzhou Grand Canal Water. Despite the relatively complex components of the environmental water, the molecularly imprinted fluorescent hollow nanosensor still showed good recovery, clearly demonstrating the potential value of this smart sensor nanomaterial in environmental monitoring. Copyright © 2016 Elsevier B.V. All rights reserved.

Two-component density functional theory calculations of positron lifetimes for small vacancy clusters in silicon

NASA Astrophysics Data System (ADS)

Makhov, D. V.; Lewis, Laurent J.

2005-05-01

The positron lifetimes for various vacancy clusters in silicon are calculated within the framework of the two-component electron-positron density functional theory. The effect of the trapped positron on the electron density and on the relaxation of the structure is investigated. Our calculations show that, contrary to the usual assumption, the positron-induced forces do not compensate in general for electronic inward forces. Thus, geometry optimization is required in order to determine positron lifetime accurately. For the monovacancy and the divacancy, the results of our calculations are in good agreement with the experimental positron lifetimes, suggesting that this approach gives good estimates of positron lifetimes for larger vacancy clusters, required for their correct identification with positron annihilation spectroscopy. As an application, our calculations show that fourfold trivacancies and symmetric fourfold tetravacancies have positron lifetimes similar to monovacancies and divacancies, respectively, and can thus be confused in the interpretation of positron annihilation experiments.

Evaluation of chitosan quaternary ammonium salt-modified resin denture base material.

PubMed

Song, Rong; Zhong, Zhaohua; Lin, Lexun

2016-04-01

Chitosan quaternary ammonium salt displays good antioxidant and antibacterial characteristics and it shows appreciable solubility in water. When added to the traditional denture material to form a resin base, it could promote good oral health by improving the oral environment. In this study, chitosan quaternary ammonium salt was added to the denture material following two different methods. After three months of immersion in artificial saliva, the specimens were tested for tensile strength and were scanned by electron microscope. The murine fibroblast cytotoxicity and antibacterial properties were also tested. The result showed no significant differences in the tensile strength and in the proliferation of murine L929 fibroblast cells. The two structures of chitosan quaternary ammonium salt-modified denture material had different degrees of corrosion resistance and antimicrobial properties. These results indicate that chitosan quaternary ammonium salt-modified resin denture base material has the potential to become a new generation oral denture composite material. Copyright © 2015 Elsevier B.V. All rights reserved.

The assessment of empathy in adolescence: A contribution to the Italian validation of the "Basic Empathy Scale".

PubMed

Albiero, Paolo; Matricardi, Giada; Speltri, Daniela; Toso, Diana

2009-04-01

The present study examined the validity of the Basic Empathy Scale (BES) [Jolliffe, D., & Farrington, D. P. (2006a). Development and validation of the Basic Empathy Scale. Journal of Adolescence, 29, 589-611; Jolliffe, D., & Farrington, D. P. (2006b). Examining the relationship between low empathy and bullying. Aggressive Behavior, 32(6), 540-550.] and found further evidence for the scale's good psychometric properties. The BES was administered to a sample of 655 Italian adolescents to examine the generalizability and reliability of its factor structure. The results of the confirmatory factor analysis showed a reasonable data fit with the two hypothesized BES domains of Cognitive Empathy and Affective Empathy. Scale reliability was also satisfactory, showing good internal consistency. Lastly, BES scores were significantly associated with other empathy questionnaire scores (the Interpersonal Reactivity Index and Balanced Emotional Empathy Scale) and with a scale measuring prosocial behavior. Research and practice implications are discussed.

The Parent-Version of the Spence Children's Anxiety Scale (SCAS-P) in Chinese and Italian Community Samples: Validation and Cross-Cultural Comparison.

PubMed

Li, Jian-Bin; Delvecchio, Elisa; Di Riso, Daniela; Nie, Yan-Gang; Lis, Adriana

2016-06-01

The current study aimed to validate the parent-version of the Spence Children's Anxiety Scale (SCAS-P) among Chinese and Italian community adolescents and to compare adolescents' anxiety symptoms in these two countries. Chinese (N = 456) and Italian (N = 452) adolescents and their parents participated in the study. Results showed that: (1) the six correlated-factor structure was demonstrated and invariant across countries. (2) The reliability of the total scale was good in both samples, whereas reliabilities of subscales were acceptable and moderate in Chinese and Italian samples, respectively. (3) The SCAS-P showed good convergent and divergent validity. (4) Adolescent-parent agreement was from low to medium while mother-father agreement ranged from medium to high. (5) There were cultural and gender differences in levels of parent-report anxiety symptoms. In conclusion, SCAS-P seems to be a promising parent-report instrument to assess Chinese and Italian adolescents' anxiety symptoms.

An in-depth psychometric analysis of the Connor-Davidson Resilience Scale: calibration with Rasch-Andrich model.

PubMed

Arias González, Víctor B; Crespo Sierra, María Teresa; Arias Martínez, Benito; Martínez-Molina, Agustín; Ponce, Fernando P

2015-09-23

The Connor-Davidson Resilience Scale (CD-RISC) is inarguably one of the best-known instruments in the field of resilience assessment. However, the criteria for the psychometric quality of the instrument were based only on classical test theory. The aim of this paper has focused on the calibration of the CD-RISC with a nonclinical sample of 444 adults using the Rasch-Andrich Rating Scale Model, in order to clarify its structure and analyze its psychometric properties at the level of item. Two items showed misfit to the model and were eliminated. The remaining 22 items form basically a unidimensional scale. The CD-RISC has good psychometric properties. The fit of both the items and the persons to the Rasch model was good, and the response categories were functioning properly. Two of the items showed differential item functioning. The CD-RISC has an obvious ceiling effect, which suggests to include more difficult items in future versions of the scale.

Antimycobacterial, antimicrobial activity, experimental (FT-IR, FT-Raman, NMR, UV-Vis, DSC) and DFT (transition state, chemical reactivity, NBO, NLO) studies on pyrrole-isonicotinyl hydrazine

NASA Astrophysics Data System (ADS)

Rawat, Poonam; Singh, R. N.; Ranjan, Alok; Ahmad, Sartaj; Saxena, Rajat

2017-05-01

As part of a study of pyrrole hydrazone, we have investigated quantum chemical calculations, molecular geometry, relative energy, vibrational properties and antimycobacterial/antimicrobial activity of pyrrole-2-carboxaldehyde isonicotinyl hydrazone (PCINH), by applying the density functional theory (DFT) and Hartree Fock (HF). Good reproduction of experimental values is obtained and with small percentage error in majority of the cases in comparison to theoretical result (DFT). The experimental FT-IR and Raman wavenumbers were compared with the respective theoretical values obtained from DFT calculations and found to agree well. In crystal structure studies the hydrated PCINH (syn-syn conformer) shows different conformation than from anhydrous form (syn-anti conformer). The rotational barrier between syn-syn and syn-anti conformers of PCINH is 12.7 kcal/mol in the gas phase. In this work, use of FT-IR, FT-Raman, 1H NMR, 13C NMR and UV-Vis spectroscopies has been made for full characterization of PCINH. A detailed interpretation of the vibrational spectrum was carried out with the aid of normal coordinate analysis using single scaling factor. Our results support the hydrogen bonding pattern proposed by reported crystalline structure. The calculated nature of electronic transitions within molecule found to be π → π*. The electronic descriptors study indicates that PCINH can be used as robust synthon for synthesis of new heterocyclic compounds. The first static hyperpolarizability (β0) of PCINH is calculated as 33.89 × 10- 30 esu, (gas phase); 68.79 × 10- 30 (CHCl3), esu; 76.76 × 10- 30 esu (CH2Cl2), 85.16 × 10- 30 esu (DMSO). The solvent induced effects on the first static hyperpolarizability were studied and found to increase as dielectric constants of the solvents increases. Investigated molecule shows better NLO value than Para nitroaniline (PNA). The compound PCINH shows good antifungal and antibacterial activity against Aspergillus niger and gram-positive bacteria Bacillus subtilis, respectively. The compound also shows good antituberculosis activity against Mycobacterium tuberculosis H37Rv using the microplate alamar blue assay (MABA).

Control Surface Interaction Effects of the Active Aeroelastic Wing Wind Tunnel Model

NASA Technical Reports Server (NTRS)

Heeg, Jennifer

2006-01-01

This paper presents results from testing the Active Aeroelastic Wing wind tunnel model in NASA Langley s Transonic Dynamics Tunnel. The wind tunnel test provided an opportunity to study aeroelastic system behavior under combined control surface deflections, testing for control surface interaction effects. Control surface interactions were observed in both static control surface actuation testing and dynamic control surface oscillation testing. The primary method of evaluating interactions was examination of the goodness of the linear superposition assumptions. Responses produced by independently actuating single control surfaces were combined and compared with those produced by simultaneously actuating and oscillating multiple control surfaces. Adjustments to the data were required to isolate the control surface influences. Using dynamic data, the task increases, as both the amplitude and phase have to be considered in the data corrections. The goodness of static linear superposition was examined and analysis of variance was used to evaluate significant factors influencing that goodness. The dynamic data showed interaction effects in both the aerodynamic measurements and the structural measurements.

Creating 3D Hierarchical Carbon Architectures with Micro-, Meso-, and Macropores via a Simple Self-Blowing Strategy for a Flow-through Deionization Capacitor.

PubMed

Zhao, Shanshan; Yan, Tingting; Wang, Hui; Zhang, Jianping; Shi, Liyi; Zhang, Dengsong

2016-07-20

In this work, 3D hierarchical carbon architectures (3DHCAs) with micro-, meso-, and macropores were prepared via a simple self-blowing strategy as highly efficient electrodes for a flow-through deionization capacitor (FTDC). The obtained 3DHCAs have a hierarchically porous structure, large accessible specific surface area (2061 m(2) g(-1)), and good wettability. The electrochemical tests show that the 3DHCA electrode has a high specific capacitance and good electric conductivity. The deionization experiments demonstrate that the 3DHCA electrodes possess a high deionization capacity of 17.83 mg g(-1) in a 500 mg L(-1) NaCl solution at 1.2 V. Moreover, the 3DHCA electrodes present a fast deionization rate in 100-500 mg L(-1) NaCl solutions at 0.8-1.4 V. The 3DHCA electrodes also present a good regeneration behavior in the reiterative regeneration test. These above factors render the 3DHCAs a promising FTDC electrode material.

Psychometric evaluation of the Swedish version of Rosenberg's self-esteem scale.

PubMed

Eklund, Mona; Bäckström, Martin; Hansson, Lars

2018-04-01

The widely used Rosenberg's self-esteem scale (RSES) has not been evaluated for psychometric properties in Sweden. This study aimed at analyzing its factor structure, internal consistency, criterion, convergent and discriminant validity, sensitivity to change, and whether a four-graded Likert-type response scale increased its reliability and validity compared to a yes/no response scale. People with mental illness participating in intervention studies to (1) promote everyday life balance (N = 223) or (2) remedy self-stigma (N = 103) were included. Both samples completed the RSES and questionnaires addressing quality of life and sociodemographic data. Sample 1 also completed instruments chosen to assess convergent and discriminant validity: self-mastery (convergent validity), level of functioning and occupational engagement (discriminant validity). Confirmatory factor analysis (CFA), structural equation modeling, and conventional inferential statistics were used. Based on both samples, the Swedish RSES formed one factor and exhibited high internal consistency (>0.90). The two response scales were equivalent. Criterion validity in relation to quality of life was demonstrated. RSES could distinguish between women and men (women scoring lower) and between diagnostic groups (people with depression scoring lower). Correlations >0.5 with variables chosen to reflect convergent validity and around 0.2 with variables used to address discriminant validity further highlighted the construct validity of RSES. The instrument also showed sensitivity to change. The Swedish RSES exhibited a one-component factor structure and showed good psychometric properties in terms of good internal consistency, criterion, convergent and discriminant validity, and sensitivity to change. The yes/no and the four-graded Likert-type response scales worked equivalently.

Structure and energetics of vinoxide and the X({sup 2}A{double{underscore}prime}) and A({sup 2}A{prime}) vinoxy radicals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alconcel, L.S.; Deyerl, H.J.; Zengin, V.

1999-11-18

Enolate anions are intermediates in many organic reactions that involve carbon-carbon or carbon-oxygen food formation. They also play a key role in the development of stereoselective and stereocontrolled syntheses of complex compounds. Enolate radicals are important intermediates in combustion and photochemical smog cycles. In particular, the vinoxy radical, C{sub 2}H{sub 3}O{sup {sm{underscore}bullet}} is a major product of the reaction of odd oxygen and ethylene. The photoelectron spectrum of binoxide, C{sub 2}H{sub 3}O{sup {minus}}, at 355 nm is reported, showing photodetachment to both the X({sup 2}A{double{underscore}prime}) ground and first excited A({sup 2}A{prime}) states of the vinoxy radical. Both direct interpretations andmore » Franck-Condon simulations of the photoelectron spectrum of this simple enolate anion have been used to obtain insights into the energetics and structures of the anion and the ground and first excited state of the neutral radical. Franck-Condon simulations were generated from ab initio geometry and frequency calculations using the CASSCF method and showed good agreement with the vibrational structure visible in the experimental spectrum. The electron affinity (E.A.{sub exp} = 1.795 {+-} 0.015 eV; E.A.{sub calc} = 1.82 eV) and separation energy of the ground and first excited states (T{sub 0,exp} = 1.015 {+-} 0.015 eV; T{sub 0,calc} = 0.92 eV) obtained from the ab initio calculations are in good accord with the experimental values.« less

Structure based virtual screening of the Ebola virus trimeric glycoprotein using consensus scoring.

PubMed

Onawole, Abdulmujeeb T; Kolapo, Temitope U; Sulaiman, Kazeem O; Adegoke, Rukayat O

2018-02-01

Ebola virus (EBOV) causes zoonotic viral infection with a potential risk of global spread and a highly fatal effect on humans. Till date, no drug has gotten market approval for the treatment of Ebola virus disease (EVD), and this perhaps allows the use of both experimental and computational approaches in the antiviral drug discovery process. The main target of potential vaccines that are recently undergoing clinical trials is trimeric glycoprotein (GP) of the EBOV and its exact crystal structure was used in this structure based virtual screening study, with the aid of consensus scoring to select three possible hit compounds from about 36 million compounds in MCULE's database. Amongst these three compounds, (5R)-5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydroisoxazole-3-carboxamide (SC-2, C 21 H 19 ClN 4 O 4 ) showed good features with respect to drug likeness, ligand efficiency metrics, solubility, absorption and distribution properties and non-carcinogenicity to emerge as the most promising compound that can be optimized to lead compound against the GP EBOV. The binding mode showed that SC-2 is well embedded within the trimeric chains of the GP EBOV with molecular interactions with some amino acids. The SC-2 hit compound, upon its optimization to lead, might be a good potential candidate with efficacy against the EBOV pathogen and subsequently receive necessary approval to be used as antiviral drug for the treatment of EVD. Copyright © 2017 Elsevier Ltd. All rights reserved.

Toward optimized light utilization in nanowire arrays using scalable nanosphere lithography and selected area growth.

PubMed

Madaria, Anuj R; Yao, Maoqing; Chi, Chunyung; Huang, Ningfeng; Lin, Chenxi; Li, Ruijuan; Povinelli, Michelle L; Dapkus, P Daniel; Zhou, Chongwu

2012-06-13

Vertically aligned, catalyst-free semiconducting nanowires hold great potential for photovoltaic applications, in which achieving scalable synthesis and optimized optical absorption simultaneously is critical. Here, we report combining nanosphere lithography (NSL) and selected area metal-organic chemical vapor deposition (SA-MOCVD) for the first time for scalable synthesis of vertically aligned gallium arsenide nanowire arrays, and surprisingly, we show that such nanowire arrays with patterning defects due to NSL can be as good as highly ordered nanowire arrays in terms of optical absorption and reflection. Wafer-scale patterning for nanowire synthesis was done using a polystyrene nanosphere template as a mask. Nanowires grown from substrates patterned by NSL show similar structural features to those patterned using electron beam lithography (EBL). Reflection of photons from the NSL-patterned nanowire array was used as a measure of the effect of defects present in the structure. Experimentally, we show that GaAs nanowires as short as 130 nm show reflection of <10% over the visible range of the solar spectrum. Our results indicate that a highly ordered nanowire structure is not necessary: despite the "defects" present in NSL-patterned nanowire arrays, their optical performance is similar to "defect-free" structures patterned by more costly, time-consuming EBL methods. Our scalable approach for synthesis of vertical semiconducting nanowires can have application in high-throughput and low-cost optoelectronic devices, including solar cells.

Magnetoelectric Effect in Gallium Arsenide-Nickel-Tin-Nickel Multilayer Structures

NASA Astrophysics Data System (ADS)

Filippov, D. A.; Tikhonov, A. A.; Laletin, V. M.; Firsova, T. O.; Manicheva, I. N.

2018-02-01

Experimental data have been presented for the magnetoelectric effect in nickel-tin-nickel multilayer structures grown on a GaAs substrate by cathodic electrodeposition. The method of fabricating these structures has been described, and the frequency dependence of the effect has been demonstrated. It has been shown that tin used as an intermediate layer reduces mechanical stresses due to the phase mismatch at the Ni-GaAs interface and, thus, makes it possible to grow good structures with a 70-μm-thick Ni layer. The grown structures offer good adhesion between layers and a high Q factor.