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Sample records for hybrid functionals hse03

  1. Accurate treatment of solids with the HSE screened hybrid

    Energy Technology Data Exchange (ETDEWEB)

    Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, TX 77005 (United States); Department of Physics and Astronomy, Rice University, Houston, TX 77005 (United States)

    2011-04-15

    Density functional theory (DFT) is the most widely used technique in the realm of first-principles electronic structure methods. Principally, this is because DFT in the Kohn-Sham (KS) formalism offers the appealing combination of relatively high accuracy and relatively low computational cost. Despite their great successes, traditional semilocal functionals fail to describe some important problems in solid state physics and materials science, the most conspicuous example being the notorious band gap problem. More sophisticated functionals providing greater accuracy without sacrificing computational efficiency are therefore needed. The Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)] successfully addresses some of the chief problems which plague semilocal functionals by including only the important parts of exact nonlocal Hartree-Fock-type exchange. This work discusses some of the concepts underlying HSE and provides illustrative examples highlighting the successes of HSE in numerous solid state applications. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Ab‐initio study of germanium di-interstitial using a hybrid functional (HSE)

    Energy Technology Data Exchange (ETDEWEB)

    Igumbor, E., E-mail: elgumuk@gmail.com [Department of Physics, University of Pretoria, Pretoria 0002 (South Africa); Department of Mathematics and Physical Sciences, Samuel Adegboyega University, Km 1 Ogwa/Ehor Rd, Ogwa, Edo State (Nigeria); Ouma, C.N.M.; Webb, G. [Department of Physics, University of Pretoria, Pretoria 0002 (South Africa); Meyer, W.E., E-mail: wmeyer@up.ac.za [Department of Physics, University of Pretoria, Pretoria 0002 (South Africa)

    2016-01-01

    In this work, we present ab‐initio calculation results of Ge di-interstitials (I{sub 2(Ge)}) in the framework of the density functional theory (DFT) using the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional. The formation energy, transition levels and minimum energy configurations were obtained for I{sub 2(Ge)} −2, −1, 0, +1 and +2 charge states. The calculated formation energies show that for all charge states of I{sub 2(Ge)}, the double tetrahedral (T) configuration formed the most stable defect with a binding energy of 1.24 eV in the neutral state. We found the (+2/+1) charge state transition level for the T lying below the conduction band minimum and (+2/+1) for the split[110]-tetrahedral configuration lying deep at 0.41 eV above the valence band maximum. The di-interstitials in Ge exhibited the properties of both shallow and deep donor levels at (+2/+1) within the band gap and depending on the configurations. I{sub 2(Ge)} gave rise to negative-U, with effective-U values of −0.61 and −1.6 eV in different configurations. We have compared our results with calculations of di-interstitials in silicon and available experimental data.

  3. Combined hybrid functional and DFT+U calculations for metal chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Aras, Mehmet; Kılıç, Çetin, E-mail: cetin-kilic@gyte.edu.tr [Department of Physics, Gebze Institute of Technology, Gebze, Kocaeli 41400 (Turkey)

    2014-07-28

    In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter U as in the LDA+U method or mixed with a fraction of exactly computed (Fock) exchange energy yielding a hybrid functional. Although some inaccuracies of the semilocal density approximations are thus fixed to a certain extent, the improvements are not sufficient to make the predictions agree with the experimental data. Here, we put forward the perspective that the hybrid functional scheme and the LDA+U method should be treated as complementary, and propose to combine the range-separated Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the Hubbard U. We thus present a variety of HSE+U calculations for a set of II-VI semiconductors, consisting of zinc and cadmium monochalcogenides, along with comparison to the experimental data. Our findings imply that an optimal value U{sup *} of the Hubbard parameter could be determined, which ensures that the HSE+U{sup *} calculation reproduces the experimental band gap. It is shown that an improved description not only of the electronic structure but also of the crystal structure and energetics is obtained by adding the U{sup *} term to the HSE functional, proving the utility of HSE+U{sup *} approach in modeling semiconductors with localized electronic states.

  4. Hybrid functional calculation of electronic and phonon structure of BaSnO3

    International Nuclear Information System (INIS)

    Kim, Bog G.; Jo, J.Y.; Cheong, S.W.

    2013-01-01

    Barium stannate, BaSnO 3 (BSO), with a cubic perovskite structure, has been highlighted as a promising host material for the next generation transparent oxide electrodes. This study examined theoretically the electronic structure and phonon structure of BSO using hybrid density functional theory based on the HSE06 functional. The electronic structure results of BSO were corrected by extending the phonon calculations based on the hybrid density functional. The fundamental thermal properties were also predicted based on a hybrid functional calculation. Overall, a detailed understanding of the electronic structure, phonon modes and phonon dispersion of BSO will provide a theoretical starting-point for engineering applications of this material. - Graphical Abstract: (a) Crystal structure of BaSnO 3 . The center ball is Ba and small (red) ball on edge is oxygen and SnO 6 octahedrons are plotted as polyhedron. (b) Electronic band structure along the high symmetry point in the Brillouin zone using the HSE06 hybrid functional. (c) The phonon dispersion curve calculated using the HSE06 hybrid functional (d) Zone center lowest energy F 1u phonon mode. Highlights: ► We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO 3 . ► The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV. ► The effective mass at the conduction band minimum and valence band maximum was calculated. ► In addition, the phonon structure of BSO was calculated using the HSE06 functional. ► Finally, the heat capacity was calculated and compared with the recent experimental result.

  5. Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Hansen, Heine Anton; García Lastra, Juan Maria

    2018-01-01

    +U functional and the amount of exact exchange, α, in the hybrid HSE functional on the structural stability, catalytic activity and electronic conductivity of pure and doped perovskite oxides, ABO3, (A = La, Ca, Sr and Ba, B = Cr, Mn, Fe, Co, Ni and Cu) for oxygen evolution electrocatalysis. We find a strong...

  6. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  7. The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

    International Nuclear Information System (INIS)

    Stroppa, A; Kresse, G

    2008-01-01

    A study of the adsorption of CO on late 4d and 5d transition metal (111) surfaces (Ru, Rh, Pd, Ag, Os, Ir and Pt) considering atop and hollow site adsorption is presented. The applied functionals include the gradient-corrected Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) functionals, and the corresponding hybrid Hartree-Fock density functionals HSE and B3LYP. We find that PBE-based hybrid functionals (specifically HSE) yield, with the exception of Pt, the correct site order on all considered metals, but they also considerably overestimate the adsorption energies compared to experiment. On the other hand, the semi-local BLYP functional and the corresponding hybrid functional B3LYP yield very satisfactory adsorption energies and the correct adsorption site for all surfaces. We are thus faced with a Procrustean problem: the B3LYP and BLYP functionals seem to be the overall best choice for describing adsorption on metal surfaces, but they simultaneously fail to account well for the properties of the metal, vastly overestimating the equilibrium volume and underestimating the atomization energies. Setting out from these observations, general conclusions are drawn on the relative merits and drawbacks of various semi-local and hybrid functionals. The discussion includes a revised version of the PBE functional specifically optimized for bulk properties and surface energies (PBEsol), a revised version of the PBE functional specifically optimized to predict accurate adsorption energies (rPBE), as well as the aforementioned BLYP functional. We conclude that no semi-local functional is capable of describing all aspects properly, and including non-local exchange also only improves some but worsens other properties

  8. The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem

    Energy Technology Data Exchange (ETDEWEB)

    Li, H., E-mail: li-huanglong@mail.tsinghua.edu.cn [Department of Precision Instrument, Tsinghua University, Beijing, 100084 (China); Gillen, R. [Institut für Festkörperphysik. Technische Universität Berlin. Hardenbergstr. 36, 10623 Berlin (Germany); Robertson, J., E-mail: jr214@cam.ac.uk [Engineering Department, University of Cambridge, Cambridge CB2 1PZ (United Kingdom)

    2016-06-15

    The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied. The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.

  9. Health, Safety and Environment (HSE assessment of neighborhoods: A case study in Tehran Municipality

    Directory of Open Access Journals (Sweden)

    Narmin Hassanzadeh- Rangi

    2014-09-01

    Full Text Available Urbanization is growing rapidly in recent centuries. This phenomenon can cause many changes in various aspects of human life including the economy, education and public health This study was conducted to assess the Health, Safety and Environment (HSE problems in Tehran neighborhoods. A new instrument was developed based on the results of a literature review and formulated during a pilot study. Through cluster sampling, 10 neighborhoods were selected based from 374 neighborhoods of Tehran. Six observers completed observational items during the field studies. Secondary data were used to obtain non-observation characteristics. Standard descriptive statistics were used to compare the HSE characteristics in sampled neighborhoods. Furthermore, control chart was used to as a decision rule to identify specific variation among sampled neighborhoods. Niavaran neighborhood had the best HSE status (52.80%±25.03 whereas Khak Sefid neighborhood had the worst one (20.09%±27.51. Standard deviations of HSE characteristics were high in different parts of a neighborhood. Statistical analysis indicated that significant differences in HSE characteristics exist among sampled neighborhoods. HSE status was in warning situation in both rich and poor neighborhoods. Community-based interventions were suggested as health promotion programs to involve and empower people in neighborhoods.

  10. Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct

    KAUST Repository

    Grau-Crespo, Ricardo; Schwingenschlö gl, Udo; Wang, Hao

    2012-01-01

    In contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structures of VO2 phases, we show here that the HSE lowest-energy solutions for both the low-temperature monoclinic (M1) phase and the high-temperature rutile (R) phase, which are obtained upon inclusion of spin polarization, are at odds with experimental observations. For the M1 phase the ground state is (but should not be) magnetic, while the ground state of the R phase, which is also spin polarized, is not (but should be) metallic. The energy difference between the low-temperature and high-temperature phases has strong discrepancies with the experimental latent heat.

  11. Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct

    KAUST Repository

    Grau-Crespo, Ricardo

    2012-08-06

    In contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structures of VO2 phases, we show here that the HSE lowest-energy solutions for both the low-temperature monoclinic (M1) phase and the high-temperature rutile (R) phase, which are obtained upon inclusion of spin polarization, are at odds with experimental observations. For the M1 phase the ground state is (but should not be) magnetic, while the ground state of the R phase, which is also spin polarized, is not (but should be) metallic. The energy difference between the low-temperature and high-temperature phases has strong discrepancies with the experimental latent heat.

  12. Synthesis and crystal structure of hydrogen selenates K(HSeO4)(H2SeO4) and Cs(HSeO4)(H2SeO4)

    International Nuclear Information System (INIS)

    Troyanov, S.I.; Morozov, I.V.; Zakharov, M.A.; Kemnitz, E.

    1999-01-01

    Hydrogen selenates of the compositions K(HSeO 4 )(H 2 SeO 4 ) and Cs(HSeO 4 )(H 2 SeO 4 ) are synthesized by the reaction of alkali metal carbonates with an excess of the concentrated selenic acid. The X-ray diffraction study showed that both compounds are isostructural to the corresponding hydrogen sulfates. The difference in the systems of hydrogen bonding are caused by various combinations of the acceptor functions of the oxygen atoms in the HSeO 4 and H 2 SeO 4 groups

  13. First-principles study of SnS electronic properties using LDA, PBE and HSE06 functionals

    Science.gov (United States)

    Ibragimova, R.; Ganchenkova, M.; Karazhanov, S.; Marstein, E. S.

    2018-03-01

    Recently, tin sulphide (SnS) has emerged as a promising alternative to conventional CIGS and CZTC for use in solar cells, possessing such properties as non-toxicity, low cost and production stability. SnS has a high theoretically predicted efficiency above 20%, but the experimentally achieved efficiency so far is as low as 4.36%. The reason for the low achieved efficiency is unclear. One of the powerful tools to get deeper insights about the nature of the problem is first-principles calculation approaches. That is why SnS has become an attractive subject for first-principles calculations recently. Previously calculated data, however, show a widespread of such fundamental value as the bandgap varying from 0.26 to 1.26 eV. In order to understand a reason for that, in this work, we concentrate on a systematic study of calculation parameters effects on the resulting electronic structure, with the particular attention paid to the influence of the exchange-correlation functional chosen for calculations. Several exchange-correlation functionals (LDA, PBE and HSE06) were considered. The systematic analysis has shown that the bandgap variation can result from a tensile/compressive hydrostatic pressure introduced by non-equilibrium lattice parameters used for the calculations. The study of the applicability of three functionals has shown that HSE06 gives the best match to both experimentally obtained bandgap and the XPS valence band spectra. LDA underestimates the bandgap but qualitatively reproduces experimentally measured valence DOS similar to that of HSE06 in contrast to PBE. PBE underestimates the bandgap and does not match to the measured XPS spectra.

  14. Magnesium acceptor in gallium nitride. II. Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of its dual nature and optical properties

    Science.gov (United States)

    Demchenko, D. O.; Diallo, I. C.; Reshchikov, M. A.

    2018-05-01

    The problem of magnesium acceptor in gallium nitride is that experimental photoluminescence measurements clearly reveal a shallow defect state, while most theoretical predictions favor a localized polaronic defect state. To resolve this contradiction, we calculate properties of magnesium acceptor using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, tuned to fulfill the generalized Koopmans condition. We test Koopmans tuning of HSE for defect calculations in GaN using two contrasting test cases: a deep state of gallium vacancy and a shallow state of magnesium acceptor. The obtained parametrization of HSE allows calculations of optical properties of acceptors using neutral defect-state eigenvalues, without relying on corrections due to charged defects in periodic supercells. Optical transitions and vibrational properties of M gGa defect are analyzed to bring the dual (shallow and deep) nature of this defect into accord with experimental photoluminescence measurements of the ultraviolet band in Mg-doped GaN samples.

  15. DETERMINATION THE MOST IMPORTANT OF HSE CLIMATE ASSESSMENT INDICATORS CASE STUDY: HSE CLIMATE ASSESSMENT OF COMBINED CYCLE POWER PLANT STAFFS

    Directory of Open Access Journals (Sweden)

    Reza

    2017-11-01

    Full Text Available Doubtlessly, noting the growth of industry and the criticality of the environment at the present time and the significance of protecting and preserving the resources to achieve the sustainable development, establishing the appropriate cultural mechanisms which can be able to confront the probable problems rationally besides understanding the biological and human resources for achieving the goals of sustainable development and establish matching with the conditions is so necessary. Today, the subject of HSE in the industry and creating its relevant cultural context in the developing countries is significant and it is necessary to assess its position at the organizational level in several sessions. Assessing the climate of HSE in an organization can depict a realistic picture of the staff understanding of the subject of HSE and their duties. The purpose of carrying out this study is to identify the main assessing factors of the climate of HSE in an organization and studying one of the industrial units in order to determine the position of them with a view to HSE. This descriptive-analytical study is being carried out based on the review of the literature and its results to identify the factors of HSE climate and then assessing the climate of HSE among the staff of a combined cycle power plant. The survey (questionnaire contains forty-three questions and is adjusted based on the 9- point Likert Scale Eight factors are being determined by means of an appropriate correlation for assessing the HSE climate. The validity of the questionnaire was achieved by means of Cronbach’s Alpha coefficient of 0.727 and the final result of the questionnaire evaluates an intermediate climate of HSE in the organization.

  16. HSE under ever-changing conditions

    International Nuclear Information System (INIS)

    Wiborg, R.

    1996-01-01

    The paper relates to the health, safety and environment (HSE) area on the Ekofisk field on the Norwegian continental shelf. Experience from the first twenty years operation indicated that rapid forced change to introduce new technology and work methods had a tendency to increase the number of negative events in HSE. In 1991/92 significant changes had to be initiated in order to continue safe operations, reduce downtime, deliver the service expected by third parties and secure economically viable operations into the next century. The last 4-5 years prove that a motivated work force, with solid well planned programs and the right tools, can achieve both improved HSE performance and reduce shut-downs in the middle of accelerated change programs. 14 figs

  17. Molecular determinants of the interaction between Doa1 and Hse1 involved in endosomal sorting.

    Science.gov (United States)

    Han, Seungsu; Shin, Donghyuk; Choi, Hoon; Lee, Sangho

    2014-03-28

    Yeast Doa1/Ufd3 is an adaptor protein for Cdc48 (p97 in mammal), an AAA type ATPase associated with endoplasmic reticulum-associated protein degradation pathway and endosomal sorting into multivesicular bodies. Doa1 functions in the endosomal sorting by its association with Hse1, a component of endosomal sorting complex required for transport (ESCRT) system. The association of Doa1 with Hse1 was previously reported to be mediated between PFU domain of Doa1 and SH3 of Hse1. However, it remains unclear which residues are specifically involved in the interaction. Here we report that Doa1/PFU interacts with Hse1/SH3 with a moderate affinity of 5 μM. Asn-438 of Doa1/PFU and Trp-254 of Hse1/SH3 are found to be critical in the interaction while Phe-434, implicated in ubiquitin binding via a hydrophobic interaction, is not. Small-angle X-ray scattering measurements combined with molecular docking and biochemical analysis yield the solution structure of the Doa1/PFU:Hse1/SH3 complex. Taken together, our results suggest that hydrogen bonding is a major determinant in the interaction of Doa1/PFU with Hse1/SH3. Copyright © 2014 Elsevier Inc. All rights reserved.

  18. Determination of HSE program proportional to organizational Corporate life cycles

    Directory of Open Access Journals (Sweden)

    2013-02-01

    Result: Corporate life cycles questionnaire with 10 indicators, available HSE programs score cards with 47 indicators according to OGP model and corporate life cycles proper programs table were results of this article. .Conclusion: The results showedweakness in the HSE programs implementation.Therefore, we offered the management methods like upgrade HSE culture and leadership for modification.

  19. Systematic review: work-related stress and the HSE management standards.

    Science.gov (United States)

    Brookes, K; Limbert, C; Deacy, C; O'Reilly, A; Scott, S; Thirlaway, K

    2013-10-01

    The Health and Safety Executive (HSE) has defined six management standards representing aspects of work that, if poorly managed, are associated with lower levels of employee health and productivity, and increased sickness absence. The HSE indicator tool aims to measure organizations' performance in managing the primary stressors identified by the HSE management standards. The aims of the study are to explore how the HSE indicator tool has been implemented within organizations and to identify contexts in which the tool has been used, its psychometric properties and relationships with alternative measures of well-being and stress. Studies that matched specific criteria were included in the review. Abstracts were considered by two researchers to ensure a reliable process. Full texts were obtained when abstracts met the inclusion criteria. Thirteen papers were included in the review. Using factor analysis and measures of reliability, the studies suggest that the HSE indicator tool is a psychometrically sound measure. The tool has been used to measure work-related stress across different occupational groups, with a clear relationship between the HSE tool and alternative measures of well-being. Limitations of the tool and recommendations for future research are discussed. The HSE indicator tool is a psychometrically sound measure of organizational performance against the HSE management standards. As such it can provide a broad overview of sources of work-related stress within organizations. More research is required to explore the use of the tool in the design of interventions to reduce stress, and its use in different contexts and with different cultural and gender groups.

  20. Empirical optimization of DFT  +  U and HSE for the band structure of ZnO

    Science.gov (United States)

    Bashyal, Keshab; Pyles, Christopher K.; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T.

    2018-02-01

    ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn3d electrons. Methods like DFT  +  U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT  +  U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT  +  U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.

  1. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun

    2014-08-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  2. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun; Osman, Osman I; Aziz, Saadullah G; Winget, Paul; Bredas, Jean-Luc

    2014-01-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  3. HSE risks assessment in urban high-rise construction using Fuzzy Approach

    Directory of Open Access Journals (Sweden)

    A. Ardeshir

    2015-07-01

    Conclusion: Findings in this research indicated that HSE risks are very critical and they should be controlled before start of the project. Moreover, many of HSE risk are due to lack of appropriate HSE culture in the organization and projects that can be reduced by culture-building practices.

  4. The role of trade unions in the pursuit of HSE-goals

    International Nuclear Information System (INIS)

    Fjelldal, T.

    1994-01-01

    The conference paper discusses the role of trade unions in Norway in pursuing Health, Safety, Environment (HSE). In the Norwegian tradition social responsible unions, broad participation, continuous development of the company organization, are key factors to improve the working environment. In laws and agreements the unions have a well-defined role in pursuing HSE goals. Joint action programmes between the confederations NHO/LO (Norwegian Employers' Confederation/Norwegian Federation of Trade Unions) and other investments in HSE, pays off. The paper concentrates on the HSE-organization, factors which might improve the working environment, and the union role. 10 refs., 7 figs

  5. The role of trade unions in the pursuit of HSE-goals

    Energy Technology Data Exchange (ETDEWEB)

    Fjelldal, T [Norwegian Oil and Petrochemical Union, NOPEF (Norway)

    1994-12-31

    The conference paper discusses the role of trade unions in Norway in pursuing Health, Safety, Environment (HSE). In the Norwegian tradition social responsible unions, broad participation, continuous development of the company organization, are key factors to improve the working environment. In laws and agreements the unions have a well-defined role in pursuing HSE goals. Joint action programmes between the confederations NHO/LO (Norwegian Employers` Confederation/Norwegian Federation of Trade Unions) and other investments in HSE, pays off. The paper concentrates on the HSE-organization, factors which might improve the working environment, and the union role. 10 refs., 7 figs.

  6. Hybrid Density Functional Study of the Local Structures and Energy Levels of CaAl2O4:Ce3.

    Science.gov (United States)

    Lou, Bibo; Jing, Weiguo; Lou, Liren; Zhang, Yongfan; Yin, Min; Duan, Chang-Kui

    2018-05-03

    First-principles calculations were carried out for the electronic structures of Ce 3+ in calcium aluminate phosphors, CaAl 2 O 4 , and their effects on luminescence properties. Hybrid density functional approaches were used to overcome the well-known underestimation of band gaps of conventional density functional approaches and to calculate the energy levels of Ce 3+ ions more accurately. The obtained 4f-5d excitation and emission energies show good consistency with measured values. A detailed energy diagram of all three sites is obtained, which explains qualitatively all of the luminescent phenomena. With the results of energy levels calculated by combining the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06) and the constraint occupancy approach, we are able to construct a configurational coordinate diagram to analyze the processes of capture of a hole or an electron and luminescence. This approach can be applied for systematic high-throughput calculations in predicting Ce 3+ activated luminescent materials with a moderate computing requirement.

  7. When Density Functional Approximations Meet Iron Oxides.

    Science.gov (United States)

    Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

    2016-10-11

    Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

  8. HSE's safety assessment principles for criticality safety

    International Nuclear Information System (INIS)

    Simister, D N; Finnerty, M D; Warburton, S J; Thomas, E A; Macphail, M R

    2008-01-01

    The Health and Safety Executive (HSE) published its revised Safety Assessment Principles for Nuclear Facilities (SAPs) in December 2006. The SAPs are primarily intended for use by HSE's inspectors when judging the adequacy of safety cases for nuclear facilities. The revised SAPs relate to all aspects of safety in nuclear facilities including the technical discipline of criticality safety. The purpose of this paper is to set out for the benefit of a wider audience some of the thinking behind the final published words and to provide an insight into the development of UK regulatory guidance. The paper notes that it is HSE's intention that the Safety Assessment Principles should be viewed as a reflection of good practice in the context of interpreting primary legislation such as the requirements under site licence conditions for arrangements for producing an adequate safety case and for producing a suitable and sufficient risk assessment under the Ionising Radiations Regulations 1999 (SI1999/3232 www.opsi.gov.uk/si/si1999/uksi_19993232_en.pdf). (memorandum)

  9. Rare earth substitutional impurities in germanium: A hybrid density functional theory study

    Science.gov (United States)

    Igumbor, E.; Omotoso, E.; Tunhuma, S. M.; Danga, H. T.; Meyer, W. E.

    2017-10-01

    The Heyd, Scuseria, and Ernzerhof (HSE06) hybrid functional by means of density functional theory has been used to model the electronic and structural properties of rare earth (RE) substitutional impurities in germanium (REGe) . The formation and charge state transition energies for the REGe (RE = Ce, Pr, Er and Eu) were calculated. The energy of formation for the neutral charge state of the REGe lies between -0.14 and 3.13 eV. The formation energy result shows that the Pr dopant in Ge (PrGe) has the lowest formation energy of -0.14 eV, and is most energetically favourable under equilibrium conditions. The REGe induced charge state transition levels within the band gap of Ge. Shallow acceptor levels were induced by both the Eu (EuGe) and Pr (PrGe) dopants in Ge. The CeGe and ErGe exhibited properties of negative-U ordering with effective-U values of -0.85 and -1.07 eV, respectively.

  10. Maximising workforce involvement in HSE (Health, Safety and Environment) case development

    Energy Technology Data Exchange (ETDEWEB)

    Vine, Mark D. (DNV Energy Middle East); Ingvarson, Johan [DNV Energy, Oslo (Norway)

    2008-07-01

    The development of HSE Cases demonstrating that HSE and particularly major accident hazard risks are being managed to an acceptable level is a requirement posed on many Oil and Gas facilities by regulators and stakeholders. In order to develop a demonstration case rather than a description and to ensure a truly live document, GASCO, one of the world's largest gas processing companies, turned to DNV to develop HSE Cases for all their facilities. The DNV approach included the use of Hazard and Effects Management Process (HEMP) and the development of a customised intranet solution to ensure a continuously living process. HEMP is a systematic method of identifying hazards, assessing risk, putting controls in place to guard against those risks and defining recovery measures should an incident happen. With GASCO, HEMP was implemented through workshops involving operation workforce from senior managers to supervisory level. A powerful and popular output of HEMP is the Bow Tie diagram which is used to graphically display HSE Critical Elements and the HSE Critical Activities and Tasks (i.e. operational systems) that support them. To ensure a living process, a dedicated GASCO intranet solution was developed where all users can easily access and contribute to the electronic HSE Case without any geographical constraints. The electronic case widens the user base and creates awareness among the workforce. The added value of the HEMP and intranet solution approach is that it focuses on capitalizing on knowledge and expertise present with those operating the facilities using a 'Cradle to the Grave' approach. It is essential to maximize the interface with the workforce in order to develop and maintain a comprehensive HSE Case. (author)

  11. Multistage optimal PMU placement for hybrid state estimation

    DEFF Research Database (Denmark)

    Hazra, J.; Das, Kaushik; Roy, B. K. S.

    2017-01-01

    placed by the proposed method are used in developing a hybrid state estimator (HSE). The HSE estimates the voltage phasor at all the buses of a power system with a limited numbers of PMUs in steady state as well as in the presence of disturbances even in that part of network which is unobservable through...... PMUs. Performance of the proposed phased installation scheme for HSE is evaluated on the number of standard test system and the simulation results shows an improvement in the accuracy of the estimated states as compared to the existing methods in the literature....

  12. The HSE Management Standards Indicator Tool: concurrent and construct validity.

    Science.gov (United States)

    Marcatto, F; Colautti, L; Larese Filon, F; Luis, O; Ferrante, D

    2014-07-01

    The Health & Safety Executive Management Standards Indicator Tool (HSE-MS IT) is a questionnaire commonly used to assess work-related stress risks at an organizational level. A critical factor in determining whether this instrument is actually useful is that higher levels of stress risk in the work-design domains should predict higher levels of stress and stress-related outcomes in workers. Only a few studies, however, have addressed this issue. To test both the concurrent and construct validity of the HSE-MS IT, by relating it with another widely used instrument, the Job Content Questionnaire (JCQ), and by examining its relationships with a set of work-related stress outcomes. An anonymous cross-sectional questionnaire was administered to a sample of employees in an Italian municipality. The questionnaire included the HSE-MS IT, self-reported measures of job satisfaction, job motivation and stress at work, the Satisfaction with Life Scale and the reduced form of the JCQ. A total of 760 out of 779 employees completed the questionnaire. Results showed moderate to strong correlation among the corresponding HSE-MS IT and JCQ scales. Hierarchical regression highlighted the specific contribution of each of the HSE-MS IT scales in predicting three relevant work-related stress outcomes (self-reported stress, job satisfaction and job motivation), after controlling for gender, age and life satisfaction. Our findings consolidated the HSE-MS IT validity and showed the specific sensitivity of its scales to assess different aspects of work-related distress, including self-perception of stress at work. These results can have practical implications for the occupational well-being of employees. © The Author 2014. Published by Oxford University Press on behalf of the Society of Occupational Medicine. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  13. Electronic properties of B and Al doped graphane: A hybrid density functional study

    Science.gov (United States)

    Mapasha, R. E.; Igumbor, E.; Andriambelaza, N. F.; Chetty, N.

    2018-04-01

    Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural and electronic properties of a graphane monolayer substitutionally doped with the B (BCH) and Al (AlCH) atoms. The BCH defect can be integrated within a graphane monolayer at a relative low formation energy, without major structural distortions and symmetry breaking. The AlCH defect relaxes outward of the monolayer and breaks the symmetry. The density of states plots indicate that BCH doped graphane monolayer is a wide band gap semiconductor, whereas the AlCH defect introduces the spin dependent mid gap states at the vicinity of the Fermi level, revealing a metallic character with the pronounced magnetic features. We further examine the response of the Al dependent spin states on the multiple charge states doping. We find that the defect formation energy, structural and electronic properties can be altered via charge state modulation. The +1 charge doping opens an energy band gap of 1.75 eV. This value corresponds to the wavelength in the visible spectrum, suggesting an ideal material for solar cell absorbers. Our study fine tunes the graphane band gap through the foreign atom doping as well as via defect charge state modulation.

  14. CPSP/HSE Postgraduate Overseas Rotational Programme: Residents' Perspective.

    Science.gov (United States)

    Gondal, Khalid Masood; Iqbal, Uzma; Arif, Seema; Ahmed, Arslan; Khan, Umair Ahmed

    2016-04-01

    To get direct upward feedback from the residents of first batch of CPSP/HSE Postgraduate Scholarship Programme. Mixed methods qualitative research study. CPSP, Regional Office, Lahore, in June 2015. It is a mixed-method study that was conducted in June, 2015. Data was collected through an email survey with 33 medical residents doing their rotation in Ireland; and focus group discussions were carried out with 8 residents, who had successfully completed their rotation. Data were collected through pre-designed questionnaires comprising of open- and close-ended questions. The data were entered into SPSS version 21 and analyzed. The mean age of residents was 29.9 ±1.1 years, 7 (21.2%) were females and 24 (72.7%) respondents were males. Residents agreed that HSE programme has improved their evidence-based decision making (mean score of 3.3 ±1.2) and enhanced professionalism (mean score of 3.6 ±1.1). They disagreed that training has polished their procedural skills (mean score 2.4 ±1.2). The identified strengths of the programme are: adopting a systematic approach towards patients, evidence-based decision making, better exposure and opportunities, financial stability and development of communication skills. The weaknesses are: less exposure to procedural skills, difficulty in synopsis and dissertation writing and difficulty in adjustment with rotational schedules. Residents of CPSP/HSE Programme believed that CPSP/HSE has improved their professionalism, communication skills and increased their future opportunities for career growth. Better communication between CPSP focal person and residents will help sort out many minor but important issues.

  15. Hybrid functional pseudopotentials

    Science.gov (United States)

    Yang, Jing; Tan, Liang Z.; Rappe, Andrew M.

    2018-02-01

    The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials. However, routine hybrid density functional calculations at present still rely on generalized gradient approximation pseudopotentials due to the lack of hybrid functional pseudopotentials. Here, we present a scheme for generating hybrid functional pseudopotentials, and we analyze the importance of pseudopotential density functional consistency for hybrid functionals. For the PBE0 hybrid functional, we benchmark our pseudopotentials for structural parameters and fundamental electronic gaps of the Gaussian-2 (G2) molecular dataset and some simple solids. Our results show that using our PBE0 pseudopotentials in PBE0 calculations improves agreement with respect to all-electron calculations.

  16. Managing Supplier Requirements with HSE Accounting The case of the Mechanical Engineering Company Bisma Jaya, Indonesia

    Directory of Open Access Journals (Sweden)

    Stefan Schaltegger

    2011-12-01

    the HSE performance of an Indonesian company as a response to customer audit requirements.  The company is a supplier of a large oil company and seeks for effective and efficient ways of HSE improvement. The paper unfolds benefits and limitations of narrow efficiency-oriented responses to rating systems and audits and highlights that efficiency considerations in HSE management are only partially useful and require complementing effectiveness considerations on HSE performance.

  17. Using the HSE stress indicator tool in a military context.

    Science.gov (United States)

    Bridger, Robert S; Dobson, Karen; Davison, Hannah

    2016-01-01

    An assessment of the Health and Safety Executive's (HSE) stress indicator tool was conducted to determine whether it was suitable for use with Ministry of Defence (MoD) personnel. A total of 1031 respondents from the Army, Navy, Air Force and MoD civilians completed a questionnaire containing the HSE tool and supplementary measures of work-life balance, engagement, deployment, leave taken and hours of work. Six measures of adverse reaction to the stressors were also reported: perceptions of job stress, job stress and health, psychological strain, fatigue after work, work ability and quality of working life. The stressor scales, particularly the 'demands' and 'relationships' scales, were associated with adverse outcomes as was the work-life balance scale. The HSE tool had some validity when used with MoD personnel, but its content was too narrow. The content validity of the tool can be improved for use in a military context with the addition of a 'work-life balance' scale'. The HSE stress tool was tested with a mixed sample of MoD employees. The ‘Demands and “Relationships” scales were associated with adverse outcomes. An additional Work–Life Balance’ scale improved the content validity, demonstrating the importance of assessing the psychometric qualities of scales when used within particular contexts to ensure validity.

  18. HSE statement on the approval of dosimetry services

    International Nuclear Information System (INIS)

    1992-09-01

    This statement is intended to assist dosimetry services who may wish to be approved by the U.K. Health and Safety Executive under Regulation 15 of the Ionising Radiations Regulations 1985. It also serves to inform approved dosimetry services of changes in the arrangements which HSE makes for approval and reassessment of dosimetry services. A general description of the administrative arrangements for making application is given and the subsequent processing of such applications by the HSE is outlined. Background notes on the requirements of the Regulations are given in Appendix I. The fees which are chargeable from 20/8/92 are given in Appendix II. (Author)

  19. 182W and HSE constraints from 2.7 Ga komatiites on the heterogeneous nature of the Archean mantle

    Science.gov (United States)

    Puchtel, Igor S.; Blichert-Toft, Janne; Touboul, Mathieu; Walker, Richard J.

    2018-05-01

    While the isotopically heterogeneous nature of the terrestrial mantle has long been established, the origin, scale, and longevity of the heterogeneities for different elements and isotopic systems are still debated. Here, we report Nd, Hf, W, and Os isotopic and highly siderophile element (HSE) abundance data for the Boston Creek komatiitic basalt lava flow (BCF) in the 2.7 Ga Abitibi greenstone belt, Canada. This lava flow is characterized by strong depletions in Al and heavy rare earth elements (REE), enrichments in light REE, and initial ε143Nd = +2.5 ± 0.2 and intial ε176Hf = +4.2 ± 0.9 indicative of derivation from a deep mantle source with time-integrated suprachondritic Sm/Nd and Lu/Hf ratios. The data plot on the terrestrial Nd-Hf array suggesting minimal involvement of early magma ocean processes in the fractionation of lithophile trace elements in the mantle source. This conclusion is supported by a mean μ142Nd = -3.8 ± 2.8 that is unresolvable from terrestrial standards. By contrast, the BCF exhibits a positive 182W anomaly (μ182W = +11.7 ± 4.5), yet is characterized by chondritic initial γ187Os = +0.1 ± 0.3 and low inferred source HSE abundances (35 ± 5% of those estimated for the present-day Bulk Silicate Earth, BSE). Collectively, these characteristics are unique among Archean komatiite systems studied so far. The deficit in the HSE, coupled with the chondritic Os isotopic composition, but a positive 182W anomaly, are best explained by derivation of the parental BCF magma from a mantle domain characterized by a predominance of HSE-deficient, differentiated late accreted material. According to the model presented here, the mantle domain that gave rise to the BCF received only ∼35% of the present-day HSE complement in the BSE before becoming isolated from the rest of the convecting mantle until the time of komatiite emplacement at 2.72 Ga. These new data provide strong evidence for a highly heterogeneous Archean mantle in terms of absolute

  20. Presenting a conceptual pattern of HSE performance of oil trucks.

    Science.gov (United States)

    Ghaleh, Sahar; Omidvari, Manouchehr; Nassiri, Parvin; Momeni, Mansour; Lavasani, Seyed Mohammadreza Miri

    2018-01-25

    Accidents are among the main problems in the oil product supply chain. The most important effective factors in these events are the kind of trucks used and their health, safety, and environment (HSE) condition. The aim of this study was to present a conceptual pattern of the HSE performance of oil trucks in oil industries. In this study, 20 truck models (with fixed tanks), in use over different periods of time, were investigated. In this regard, the criteria and sub-criteria were first determined in two parts-carrier and tank-and weighted by fuzzy analytical hierarchy process (FAHP). The results showed that the most important sub-criteria regarding the HSE factors of the carrier were resistance and strength of the front and rear shields, the brake system, and the ventilation system. The most important sub-criteria regarding the HSE factors of the tank were tank shell thickness and a good tank design shape with respect to portable material. It should be noted that the weight of the criteria with each other and sub-criteria with each other are not equal. This issue is important for decision-making. The main reason for the use of trucks with the lowest score in developing countries is the lack of attention by managers to safety issues and international standards and agreements such as the ADR.

  1. HSE management for AP1000 nuclear plant construction in EPC mode

    International Nuclear Information System (INIS)

    He Xiaogang; Wei Zhong

    2010-01-01

    As a new nuclear type, AP1000 will become the development direction of Chinese nuclear project. EPC General Contract mode is favored by nuclear owners both at home and abroad. Therefore, there is necessity for studying HSE management system and method suitable for AP1000 nuclear plant construction (ANPC) based on combination of AP1000 construction characters in EPC mode. This can not only ensure safety for ANPC but also positively promote national nuclear power development. For this reason, based on site HSE management of the first AP1000 nuclear plant under construction, HSE management system and method for ANPC in EPC mode was proposed after analysis of the character of EPC mode and ANPC character. It is hoped that it will be helpful for safe construction for ANPC. (authors)

  2. Critical difference between optoelectronic properties of α- and β-SnWO4semiconductors: A DFT/HSE06 and experimental investigation

    KAUST Repository

    Harb, Moussab

    2016-02-03

    The optoelectronic properties of β-SnWO4 are investigated in details using experiments on thin film generated by rapid quenching and the first-principles quantum calculations based on the density functional theory (DFT, including the perturbation approach DFPT) and employing the PBE and the range-separated hybrid exchange-correlation HSE06 functionals. The obtained bandgap, optical absorption coefficient, dielectric constant, and charge-carrier effective masses for β-SnWO4 exhibit data irreconcilable with the reported values: e.g., a large and direct bandgap of 4.30eV (UV-responsive), inconsistent with the values in the literature (visible-responsive). These properties obtained for β-SnWO4 are distinctive from those for α-SnWO4: an indirect bandgap of 1.52eV with higher charge mobilities. These data of intrinsic stoichiometric materials suggest that the literature reported nonstoichiometric materials where defects significantly influence the optoelectronic properties. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Development of new citizenship HSE model for schools and kindergartens of Tehran Metropolitan City

    Directory of Open Access Journals (Sweden)

    A.R. Karbassi

    2016-01-01

    Full Text Available Today many of wide scope and famous organizations design and develop HSE models to achieve a more suitable HSE management system for their own purposes. To implement such models some requirements should be considered in line with defined goals and missions. The present study was carried out in order to achieve the HSE management system for children and adolescents in education and training centers. This study was conducted in two phases, namely identification and assessment/ documentation. The study was carried out in districts one, four, six, seven and eight of Tehran municipality during eighteen months. The employer was Tehran Shahr-e-salem Company (Healthy City and the contractor was the faculty of environment, University of Tehran. As the final result of study, based on initial data and by holding brainstorming meetings, the final citizenship HSE model was constructed in five panels: Management responsibility and commitment, Infrastructures and resources management and documentation, Planning, HSE operations management and Monitoring, analysis and improvement. This model was designed by consideration of existing capacities and with the goal of being responsive to all stakeholders (service provider, recipients of services and others.

  4. A case of herpes simplex encephalitis (HSE) with characteristic CT findings

    International Nuclear Information System (INIS)

    Imamura, Shigehiro; Nakayama, Toshio; Yamanaga, Hiroaki; Nakanishi, Ryoji; Ideta, Tooru.

    1984-01-01

    CT scans of a 59-year-old woman, with serologically comfirmed herpes simplex encephalitis (HSE) were studied sequentially from 9 days after onset. The initial findings in CT scan were low density areas in insular cortex, claustrum and hippocampus. The low density areas, then, spread to the temporal lobe, rectal and cingulate gyri and occipital lobe, according to clinical progression of the disease. However, these low density areas disappeared and changed into isodensity areas in 25-35 days after oneset, which then returned to low density areas again in 51 days after onset. Thes characteristic phenomenon resembled a ''fogging effect,'' which is frequently seen during the second or third week after onset of ischemic cerebral infarction. HSE is characterized pathologically by acute hemorrhagic necrotizing encephalitis. Though cerebral angiography was not performed in this case, these characteristic CT findings suggested that HSE may have been associated with vascular involvement. (author)

  5. Synthesis and crystal structure of new uranyl selenite(IV)-selenate(VI) [C5H14N][(UO2)3(SeO4)4(HSeO3)(H2O)](H2SeO3)(HSeO4)

    International Nuclear Information System (INIS)

    Krivovichev, S.V.; Tananaev, I.G.; Myasoedov, B.F.; Kalenberg, V.

    2006-01-01

    Crystals of new uranyl selenite(IV)-selenate(VI) [C 5 H 14 N][(UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)](H 2 SeO 3 )(HSeO 4 ) are obtained by the method of evaporation from aqueous solutions. Compound has triclinic lattice, space group P1-bar, a=11.7068(9), b=14.8165(12), c=16.9766(15), α=73.899(6), β=76.221(7), γ=89.361(6) Deg, V=2743.0(4) A 3 , Z=2. Laminated complexes (UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)] 3- are the basis of the structure. [HSe(VI)O 4 ] - , [H 2 Se(IV)O 3 ] complexes and protonated methylbutylamine cations are disposed between layers [ru

  6. The relationship between organizational culture and personnel HSE performance in a production company: A case study in Saipa Car Company

    Directory of Open Access Journals (Sweden)

    2012-12-01

    Result: Among the organizational culture indicators of Siapa car manufacturing company, control indicator (with the average score of 0.55 and among the personnel HSE performance indicators of Saipa company, performance indicator (with the average score of 0.66 had better situation, compared to other variebles. The results showed that there is a significant relationship between personnel HSE performance and organizational culture indicators except for Bonus System indicator (with the significant level of 0.112. .Conclusion: Considering the significant relationship between personnel HSE performance and organizational culture in the studied company, paying more attention to the organizational culture will accordingly improve the personnel HSE performance. Moreover, by improveing and optimizing the cultural indicators, which have the greatest impact on personnel HSE performance a better organizational culture and personnel HSE performance mey be achived in the Saipa company in the future.

  7. Responsible Management for Health, Safety and Environment (HSE) in Uranium Mining & Mineral Processing Projects

    International Nuclear Information System (INIS)

    Saint-Pierre, Sylvain

    2014-01-01

    If management is adequate for conventional HSE risk, the bulk of the job should be taken care of Good practices are already well known for the remaining risk, including radiation safety Radiation should be addressed in a proportionate manner as part of overall HSE management. However, public expectations are probably the highest for radiation, wastes, discharges, etc.

  8. Introducing the Evaluation Tools for HSE Management System Performance Using Balanced Score Card Model

    Directory of Open Access Journals (Sweden)

    Ali Mohammadi

    2016-12-01

    Full Text Available Background: The performance of the HSE units has various dimensions Leading to different performances. Thus, any industry should be capable of evaluating these systems. The aim of this study was to design a standard questionnaire in the field of performance evaluation of HSE management system employing Balanced Score Card model. Methods: In this study we, first determined the criteria to be evaluated in the framework of Balanced Score Card model based on the objectives and strategies of HSE Management System and existing standards, and then designed questions on every criterion. We used content validity and Cronbach's Alpha to determine the reliability and validity of the questionnaire. Results: The primary questionnaire was comprised of 126 questions some of which were omitted regarding the results obtained from the CVR and CVI values. We obtained the CVI average of environmental dimension to be 0.75 and its CVI average 0.71. Conclusion: With respect to the results of the reliability and validity of this questionnaire,and its standardized design we can suggest using it for evaluation of HSE management system performance in organizations and industries with the mentioned system.

  9. HSE Nuclear Safety Research Program

    Energy Technology Data Exchange (ETDEWEB)

    Bagley, M.J. [Health and Safety Executive, Sheffield (United Kingdom)

    1995-12-31

    HSE funds two programmes of nuclear safety research: a programme of {approx} 2.2M of extramural research to support the Nuclear Safety Division`s regulatory activities and a programme of {approx} 11M of generic safety research managed by the Nuclear Safety Research Management Unit (NSRMU) in Sheffield, UK. This paper is concerned only with the latter programme; it describes how it is planned and procured and outlines some of the work on structural integrity problems. It also describes the changes that are taking place in the way nuclear safety research is procured in the UK. (author).

  10. HSE Nuclear Safety Research Program

    International Nuclear Information System (INIS)

    Bagley, M.J.

    1995-01-01

    HSE funds two programmes of nuclear safety research: a programme of ∼ 2.2M of extramural research to support the Nuclear Safety Division's regulatory activities and a programme of ∼ 11M of generic safety research managed by the Nuclear Safety Research Management Unit (NSRMU) in Sheffield, UK. This paper is concerned only with the latter programme; it describes how it is planned and procured and outlines some of the work on structural integrity problems. It also describes the changes that are taking place in the way nuclear safety research is procured in the UK. (author)

  11. Preparedness of elderly long-term care facilities in HSE East for influenza outbreaks.

    LENUS (Irish Health Repository)

    O'Connor, L

    2015-01-01

    Abstract We assessed preparedness of HSE East elderly long-term care facilities for an influenza outbreak, and identified Public Health Department support needs. We surveyed 166 facilities based on the HSE checklist document for influenza outbreaks, with 58% response rate. Client flu vaccination rates were > 75%; leading barriers were client anxiety and consent issues. Target flu vaccine uptake of 40% in staff occurred in 43% of facilities and was associated with staff vaccine administration by afacility-attached GP (p = 0.035), having a facility outbreak plan (p = 0.013) and being anon-HSE run facility (p = 0.013). Leading barriers were staff personal anxiety (94%) and lack of awareness of the protective effect on clients (21%). Eighty-nine percent found Public Health helpful, and requested further educational support and advocacy. Staff vaccine uptake focus, organisational leadership, optimal vaccine provision models, outbreak plans and Public Health support are central to the influenza campaign in elderly long-term care facilities.

  12. Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO₂(110) in photooxidation using density functional theory calculations with hybrid functional.

    Science.gov (United States)

    Wang, Dong; Wang, Haifeng; Hu, P

    2015-01-21

    Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and further calculate the thermodynamic stabilities of these radicals. By analyzing the results, we identify the structural features for hole trapping in the system, and reveal the mutual effects among the geometric structures, the energy levels of trapped hole states and their hole trapping capacities. Furthermore, the results from HSE 06 functional are compared to those from DFT + U and the stability trend of radicals against the number of slabs is tested. The effect of trapped holes on two important steps of the oxygen evolution reaction, i.e. water dissociation and the oxygen removal, is investigated and discussed.

  13. Effect of phosphorus doping on electronic structure and photocatalytic performance of g-C{sub 3}N{sub 4}: Insights from hybrid density functional calculation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jianjun, E-mail: jjliu@chnu.edu.cn [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); School of Physics and Electronic Information, Huaibei Normal University, Huaibei, Anhui 235000 (China)

    2016-07-05

    Graphitic carbon nitride (g-C{sub 3}N{sub 4}), as a promising visible-light photocatalyst, has wide applications on water splitting, pollutants decomposition and CO{sub 2} reduction. Herein, we investigated the electronic and optical property of pure and P doped g-C{sub 3}N{sub 4} using Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional method. The valuable features such as, the band structure, density of states, band decomposed charged density and optical absorption were computed to explore the role of phosphorus substitute N2 and C1 sites of g-C{sub 3}N{sub 4}.The results indicated that pure g-C{sub 3}N{sub 4} has an indirect band gap of about 2.73 eV, which is in good agreement with the experimental value. By doping P into N2 and C1 sites of g-C{sub 3}N{sub 4}, the band gap reduces to 2.03 and 2.22 eV, respectively. Optical absorption intensity of g-C{sub 3}N{sub 4} had a greatly enhancement in the visible region by doping P. Though narrowing the energy band of g-C{sub 3}N{sub 4} by doping P, conduction band and valance band edge of g-C{sub 3}N{sub 4} doping system still had enough potential to split water. Therefore, phosphorus doped g-C{sub 3}N{sub 4} is effective strategy to improve visible light response photocatalytic performance of g-C{sub 3}N{sub 4}. - Highlights: • For the first time, calculated band structure of P doped g-C{sub 3N}4 by Hybrid DFT method. • P doped g-C{sub 3N}4 narrowed band gap and enhanced optical absorption. • P doped g-C3{sub N4} enhanced the oxidation capacity of the valence band edge.

  14. Stabilization of Reactive MgO Surfaces by Ni Doping

    Science.gov (United States)

    Mazheika, Aliaksei; Levchenko, Sergey V.

    Ni-MgO solid solutions are promising materials for catalytic reduction of CO2 and dry reforming of CH4. To explain the catalytic activity, an ab initio study of Ni-substitutional defects in MgO (NiMg) has been performed. At first, the validation of the theory level was done. We compared results of CCSD(T) embedded-cluster calculations of NiMg formation energies and adsorption energies of CO, CO2 and H2 on them to the HSE(α) hybrid DFT functional with the fraction of the exact exchange α varied between 0 and 1. HSE(0.3) was found to be the best compromise in this study. Our periodic HSE(0.3) calculations show that NiMg defects are most stable at corner sites, followed by steps, and are least stable at (001) terraces. Thus, Ni-doping stabilizes stepped MgO surfaces. The dissociative adsorption of H2 on the terrace is found to be endothermic (+ 1 . 1 eV), whereas on (110) surface with NiMg it is highly exothermic (- 1 . 6 eV). Adsorbed CO2 is also significantly stabilized (- 0 . 6 vs. - 2 . 2 eV). These findings explain recent microcalorimetry measurements of H2 and CO2 adsorption at doped Ni-MgO samples. partially supported by UniCat (Deutsche Forschungsgemeinschaft).

  15. Deformation of Ordinary Chondrite Under Very Reducing Conditons: Implications for Liquid Metal Compositions, HSE Partitioning and Enstatite Chondrites

    Science.gov (United States)

    Rushmer, T.; Corgne, A.

    2008-12-01

    One important method in which to gain insight into metallic liquid compositions and their ability to control HSE (highly siderophile element) distribution is through experimentation. Deformation experiments can additionally provide information into mechanisms and chemical consequences of dynamic liquid metal segregation under a variety of conditions. We report results on metallic liquid HSE compositions and their distribution from a set of deformation experiments on a natural H6 ordinary chondrite, performed under very reducing conditions and a series of phase equilibria experiments focused on HSE partitioning between Si-rich and S-rich Fe molten alloys. The deformation experiments were conducted at temperatures between 925°C and 950°C, at 1.3 GPa confining pressure with a strain rate of 10-4/s. Major element analyses of both silicate and metal phases show that they are considerably reduced and the typically lithophile elements are behaving like siderophiles. Fe-Ni-Si compositions are found in the shear zones produced during the deformation experiment. Metallic compositions also include (Mg,Fe,Ca)S, Fe-Ni-Si, FeP, and Fe-Ni-S quench metal. Silicate phases include forsterite (Fo92-96) and enstatite (En98). Highly siderophile element (HSE) concentrations have been measured in the sulphide ((Fe,Mg,Ca)S) and metal (Fe- Ni-Si) phases by LA-ICPMS and compared with results from an earlier set of experiments on the same material but which were not performed under reducing conditions. The partitioning of the PGE is modified by the changing conditions with elements such as Ir and Os having higher DMetal/Sulphide values under reducing conditions. Partitioning experiments between molten FeS and Ni-, Si-bearing molten Fe were performed at 1.5-5.0 GPa and 1500-1750° to further investigate this observation. The starting material is synthetic, doped with a range of trace and HSE elements. The results confirm the preference of the HSE for the metallic phase with DMetal

  16. The Role of HSE management System in Improving health, safety and environment performance in an Oil Organization

    Directory of Open Access Journals (Sweden)

    SS. Alizadeh

    2006-10-01

    Full Text Available Background and aims   Nowadays, organisations: trying to utilize HSE system, To establish an appropriate system in the line of maintenance and promotion of healthy work environment without any accidents, injuries, and pollution.  HSE management system is a tool to control and improve the performance of health and safety  and environment in all development programs of industrial and other structural organizations. This is in fact an integrated system, so that all human financial and equipment resources will support each other to provide a healthy and convenience environment with no any accident and injuries.   Methods   In this case study all components of an HSE management system is review briefly and explain the role of this system in accident reduction rate and work efficiency in an oil company in the Persian Golf.Three years activities of HSE system in this company been studied, using all  reports and any related documents. Different variances as indicators had been defined with which  the annual performance of the HSE system, of the company have been evaluated.   Results   The results show that there are significant improvement in health, safety and environment during the period of 2001-2003 as HSE system implemented.  The rate of LTIF decreased from 0.69 in 2001 to 0.5 in 2003 or FAR decreased from 2.2 in 2001 to  0.7 in 2003, and the air pollution of SO 2 decreased from 397 T. in 2001 to 309T. in 2003.   Conclusion   This study indicated that although the number of employees, number of working hours and number of projects increased significantly during the years 2001 to 2003, but the rate of  different related indicators decreased such as LTIF, TRIR, FAR and pollutants like SO 2 , Co 2 , No  and CH4.

  17. Local hybrid functionals: An assessment for thermochemical kinetics

    International Nuclear Information System (INIS)

    Kaupp, Martin; Bahmann, Hilke; Arbuznikov, Alexei V.

    2007-01-01

    Local hybrid functionals with position-dependent exact-exchange admixture are a new class of exchange-correlation functionals in density functional theory that promise to advance the available accuracy in many areas of application. Local hybrids with different local mixing functions (LMFs) governing the position dependence are validated for the heats of formation of the extended G3/99 set, and for two sets of barriers of hydrogen-transfer and heavy-atom transfer reactions (HTBH38 and NHTBH38 databases). A simple local hybrid Lh-SVWN with only Slater and exact exchange plus local correlation and a one-parameter LMF, g(r)=b(τ W (r)/τ(r)), performs best and provides overall mean absolute errors for thermochemistry and kinetics that are a significant improvement over standard state-of-the-art global hybrid functionals. In particular, this local hybrid functional does not suffer from the systematic deterioration that standard functionals exhibit for larger molecules. In contrast, local hybrids based on generalized gradient approximation exchange tend to give rise to nonintuitive LMFs, and no improved functionals have been obtained along this route. The LMF is a real-space function and thus can be analyzed in detail. We use, in particular, graphical analyses to rationalize the performance of different local hybrids for thermochemistry and reaction barriers

  18. Herança da resistência do Híbrido de Timor UFV 443-03 à ferrugem-do-cafeeiro Inheritance of coffee leaf rust resistance in Timor Hybrid UFV 443-03

    Directory of Open Access Journals (Sweden)

    Alexandre Sandri Capucho

    2009-03-01

    Full Text Available O objetivo deste trabalho foi caracterizar a herança da resistência do Híbrido de Timor UFV 443-03 à ferrugem-do-cafeeiro (Hemileia vastatrix. Para isso, a raça II e o patótipo 001 de ferrugem foram inoculados em 246 plantas da população F2, 115 plantas do retrocruzamento suscetível (RC S e 87 plantas do retrocruzamento resistente (RC R, originadas do cruzamento entre o genótipo suscetível cv. Catuaí Amarelo IAC 64 e a fonte de resistência Híbrido de Timor UFV 443-03. Para ambos os inóculos, a cv. Catuaí Amarelo IAC 64 foi suscetível, enquanto o Híbrido de Timor UFV 443-03, a planta representante da geração F1 e as plantas do RC R foram resistentes. As plantas F2, quando inoculadas com a raça II, apresentaram dois padrões de segregação significativos: 15:1 e 61:3. A herança da resistência foi confirmada pela inoculação das plantas do RC S, que segregaram na proporção de 3:1, padrão esperado para herança condicionada por dois genes. A hipótese de segregação 7:1 para três genes foi rejeitada. Resultados semelhantes foram obtidos para o patótipo 001. Dois genes dominantes e independentes conferem a resistência genética do Híbrido de Timor UFV 443-03 à raça II e ao patótipo 001 de H. vastatrix.The aim of this work was to characterize the resistance inheritance of the Timor Hybrid UFV 443-03 to coffee leaf rust (Hemileia vastatrix. For this, the race II and pathotype 001 of coffee leaf rust were inoculated in 246 F2 plants, 115 susceptible backcrossing (BCS plants, and 87 resistant backcrossing (BC R plants, derived from the crossing between the susceptible genotype 'Catuaí Amarelo' IAC 64 and the resistance source Timor Hybrid UFV 443-03. For both inoculums, the 'Catuaí Amarelo' IAC 64 was susceptible, while the Timor Hybrid, the plant representing F1 generation, and the BC R plants were resistant. The F2 plants inoculated with race II presented two significant segregation ratios: 15:1 and 61:3. The

  19. Major difference in visible-light photocatalytic features between perfect and self-defective Ta3N5 materials: A screened coulomb hybrid dft investigation

    KAUST Repository

    Harb, Moussab; Cavallo, Luigi; Basset, Jean-Marie

    2014-01-01

    theory (DFT, including the perturbation theory DFPT) within the screened coulomb hybrid (HSE06) exchange-correlation formalism. Among the various explored self-defective structures, a strong stabilization is obtained for the configuration displaying a

  20. HSE policy on decommissioning and radioactive waste management at licensed nuclear sites

    International Nuclear Information System (INIS)

    Bacon, M.

    1997-01-01

    In the UK, radioactive waste management and decommissioning on a licensed nuclear is regulated by the Health and Safety Executive. The same legislative framework used for operating nuclear power stations is also applied to radioactive waste management and decommissioning activities. This provides a continuous but flexible safety regime until there is no danger from ionizing radiations. The regulatory policy is discussed, taking into account the implications of the 1995 White Paper reviewing radioactive waste management policy. For both radioactive waste management and decommissioning the key element of HSE policy is the need for strategic planning. This should ensure that problems are not allowed to build up and to demonstrate that, taking into account all factors, the proposed actions are the optimum in terms of safety. There is a presumption in HSE's policy towards disposal of radioactive waste as soon as possible where disposal routes exist. Where long-term storage is necessary passively safe forms are preferred over those requiring continuous monitoring or frequent intervention. (author)

  1. Electronic structure and lattice dynamics of rhombohedral BiAlO_3 from first-principles

    International Nuclear Information System (INIS)

    Kaczkowski, J.

    2016-01-01

    The structural, elastic, electronic, dynamical (zone-center phonon modes and Born effective charge tensors), and ferroelectric properties of the rhombohedral BiAlO_3 were calculated within various exchange-correlation functionals. The standard local-density (LDA) and generalized gradient (GGA) approximations, and nonlocal hybrid Heyd-Scuseria-Ernzerhof (HSE) were used. We have also performed the electronic structure calculations with meta-GGA Tran-Blaha functional. BiAlO_3 is indirect band gap semiconductor with the value of band gap: 2.87 eV (GGA), 4.14 eV (HSE), and 3.78 eV (TB-mBJ). The calculated spontaneous polarization is 81 μC/cm"2 (87 μC/cm"2) for GGA (HSE). The vibrational spectrum including LO-TO splitting was calculated within GGA. The zone-center phonon modes with LO-TO splitting for BiAlO_3 were compared with those in isostructural BiFeO_3. - Highlights: • Electronic structure of the rhombohedral phase of BiAlO_3 were calculated. • Structural, elastic, dynamical, and ferroelectric properties were investigated. • Calculations were done within GGA, hybrid HSE, and TB-mBJ functionals. • The lattice dynamics with LO-TO splitting were investigated within GGA functional.

  2. Correlation functional in screened-exchange density functional theory procedures.

    Science.gov (United States)

    Chan, Bun; Kawashima, Yukio; Hirao, Kimihiko

    2017-10-15

    In the present study, we have explored several prospects for the further development of screened-exchange density functional theory (SX-DFT) procedures. Using the performance of HSE06 as our measure, we find that the use of alternative correlation functionals (as oppose to PBEc in HSE06) also yields adequate results for a diverse set of thermochemical properties. We have further examined the performance of new SX-DFT procedures (termed HSEB-type methods) that comprise the HSEx exchange and a (near-optimal) reparametrized B97c (c OS,0  = c SS,0  = 1, c OS,1  = -1.5, c OS,2  = -0.644, c SS,1  = -0.5, and c SS,2  = 1.10) correlation functionals. The different variants of HSEB all perform comparably to or slightly better than the original HSE-type procedures. These results, together with our fundamental analysis of correlation functionals, point toward various directions for advancing SX-DFT methods. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  3. Fruit physical characteristics, proximate, mineral and starch characterization of FHIA 19 and FHIA 20 plantain and FHIA 03 cooking banana hybrids.

    Science.gov (United States)

    Annor, George Amponsah; Asamoah-Bonti, Prudence; Sakyi-Dawson, Esther

    2016-01-01

    Cooking banana and plantain (Musa spp. AAB and ABB groups), have over the years been affected by pest and diseases, resulting in various organizations developing disease resistant hybrids with superior agronomic potential. The characteristics of these improved varieties needs to be studied to ascertain their suitability for use in various food systems. This study aimed at evaluating the physical characteristics, proximate and minerals composition, and characterizing the starch of plantain and a cooking banana hybrid release by Fundación Hondureña de Investigación Agrícola (FHIA), and comparing them to a local landrace in Ghana. FHIA 19 and FHIA 20 plantain, Apentu pa (a local landrace) and FHIA 03 cooking banana hybrid were used for the study. Their physical characteristics, proximate and mineral composition were determined at the proximal, midsection and distal hand positions. Starch granules and cells were then examined under light microscope. Ranges obtained for protein content for FHIA 20, FHIA 03 and FHIA 19 were 3.01-3.40, 2.66-2.91 and 2.81-2.91 %. Potassium was found to be the most abundant mineral in all the cultivars. The highest mean value of 982.5-1013.76 mg/100 g was obtained for FHIA 19. There were significant differences (p < 0.05) in the proximate and mineral composition of the varieties, however no significant difference exited between the hand positions. The largest starch granule size was found in FHIA 19 hybrid. FHIA 03 was also composed predominantly of two types: longitudinal and rounded granules with each type grouped together. The new plantain hybrids compared very well with the local landrace hence making them suitable to be incorporated into local food systems.

  4. Introducing a Framework for competency based Selection of Health, Safety and Environment (HSE Managers

    Directory of Open Access Journals (Sweden)

    I Mohammadfam

    2013-05-01

    Conclusion: HSE managers in various level should have different competencies which can be evaluated by presented model in the current study, before employment and also it can be used as a basis for monitoring individuals during specific period of time.

  5. Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu 5Ta11O30 materials

    KAUST Repository

    Harb, Moussab; Masih, Dilshad; Takanabe, Kazuhiro

    2014-01-01

    with high accuracy using advanced first-principles quantum methods based on DFT (including the perturbation theory approach DFPT) within the screened coulomb hybrid HSE06 exchange-correlation formalism. The calculated density of states are found

  6. UK HSE Training of HM Radiation Specialist Inspectors

    International Nuclear Information System (INIS)

    Nattres, E.; Barrett, J. A.

    2004-01-01

    HSE's mission is to ensure that risks to people's health and safety from work activities are properly controlled. Radiation Specialist Inspectors make an essential contribution to HSE's objectives through the application of their professional skills and knowledge. The role of the Radiation Specialist Inspector includes inspection work in the field to ensure compliance by employers with the Health and Safety at Work etc Act 1974, Ionising Radiations Regulations 1999 and associated legislation. They also contribute to research, and the development of technical policy, legislation, standards, and guidance on protection against the possible harm from exposure to electromagnetic fields, optical or ionizing radiation. This paper explains how Radiation Specialist Inspectors are trained. It starts with the recruitment process, with an emphasis on recruiting people who have already gained relevant experience from radiation work practices in previous employments. The interview process is explored, which includes both technical and behavioural interviews, making a presentation and completing a personality questionnaire. The initial twelve months training is then discussed in detail, including the six months as a general Health and Safety Inspector where inspector' skills and techniques' are developed by practical involvement in inspection, followed by a challenging six months with a Radiation Specialist group. The programme for this period is designed to broaden and develop skills and knowledge within the radiation protection specialist. After the initial twelve months probationary period, new Inspectors are expected to confirm and establish themselves in their role of Radiation Specialist Inspectors. However, it does not end there, continuing professional development to ensure that Inspectors have cutting edge knowledge of the latest advances within the radiation field and health and safety as a whole is essential and will be discussed in more detail. (Author) 6 refs

  7. Radiation technology in finishing process improves health, safety and environment (HSE) in the furniture manufacturing industry

    International Nuclear Information System (INIS)

    Ahmad Shakri Mat Seman

    1999-01-01

    In furniture manufacturing, processes like cross cutting, molding, planning, shaping, turning, assembling and finishing are involved. The most significant types of negative impact of these processes are such as dust emission, noise, hazardous work, health risk, emission of organic solvent, toxic chemicals emission and chemical waste. In the finishing process, a number of negative effects that will cause health, safety and environmental (HSE) performance. This article highlights the environmental problems in the furniture finishing processes and how the radiation technology can reduce these negative impacts. The drawbacks that hamper the manufacturers from adopting this technology are also discussed. The objective of the paper is to create the awareness among the industrialist and consumers on the HSE hazardous in furniture finishing and steps can be taken to improve

  8. Case of herpes simplex encephalitis(HSE) with a thalamic lesion

    Energy Technology Data Exchange (ETDEWEB)

    Fujimori, K; Koike, R; Yuasa, T; Miyatake, T; Ito, J

    1987-02-01

    A case of herpes simplex encephalitis (HSE) with thalamic involvement was reported. The patient, a 27-year-old man, was admitted because of abnormal behavior and fever. He exhibited a disturbance of consciousness, meningial signs, and hyperreflexia. A CT scan of the head revealed diffuse brain edema. Acute encephalitis, especially HSE, was suspected, and so the intravenous administration of acyclovir and steroid therapy were started. The titer of herpes simplex Type 1 virus, as measured by CF and ELISA, was found to have increased amounts of serum and cerebrospinal fluid. 5 days after the onset, his consciousness worsened. He could not tell his name and scarely opened his eyes upon pain stimulation. A CT scan at this time showed low-density lesions in the left thalamus, cingulate gyrus, and the posterior portion of the putamen. About 5 days later, his consciousness level was increased, but he was mute. This symptom was thought to be thalamic aphasia, which might be correlative with the low-density lesions shown in the left thalamus by the CT scan. About 30 days after the onset of the disease, his speech became normal, and a CT scan at 51 hospital days showed no abnormality. The etiology of low-density lesions of the left thalamus in the CT scan is speculated to be as follows: firstly, vascular damage of circulation disturbance, and secondly a special affinity of herpes simplex Type 1 virus to the thalamus.

  9. A Bioengineered Human Skin Equivalent (HSE) for the Evaluation of Protectants

    Science.gov (United States)

    2006-11-01

    agonist clofibrate to the growth media. Medium supplemented with 25 μM palmitic acid , 15 μM linoleic acid , 25 μM oleic acid , 7 μM arachidonic acid , 0.25...granules (indicated by arrows). Fig. 6: A cross section of the HSE with lipids, ascorbic acid and clofibrate supplementation. The combination of... Clofibrate , Ascorbic Acid and Lipids Compared With the Lipid Profile of Native Human Skin. Clofibrate 300 μM Lipid class Control No ascorbic

  10. An experimental study on the geochemical behavior of highly siderophile elements (HSE) and metalloids (As, Se, Sb, Te, Bi) in a mss-iss-pyrite system at 650 °C: A possible magmatic origin for Co-HSE-bearing pyrite and the role of metalloid-rich phases in the fractionation of HSE

    Science.gov (United States)

    Cafagna, Fabio; Jugo, Pedro J.

    2016-04-01

    Pyrite, the most abundant sulfide in the Earth's crust, is an accessory mineral in several magmatic sulfide deposits. Although most pyrite is hydrothermal, previous experimental studies have shown that pyrite can also have a primary magmatic origin, by exsolving from monosulfide solid solution (mss) during cooling of a sulfide melt, if sulfur fugacity is sufficiently high. Pyrite from some localities has significant amounts of Co, and complex zonation in some low-melting-point chalcophile elements (LMCE), such as As, Se, Sb, Te, Bi (henceforth referred to as metalloids) and some platinum-group elements (PGE: Ru, Rh, Pd, Os, Ir, Pt). However, the origin of such pyrite and the causes of zonation are not clear. Because the distribution of some of these elements is heterogeneous and seems to be developed in concentric zones, the zonation has been interpreted to represent growth stages, some of them secondary and caused partly by hydrothermal fluids. Better constraints on the origin of Co-PGE-bearing pyrite could help unravel the geochemical processes affecting the sulfide assemblages in which it is found; thus, an experimental study was undertaken to characterize pyrite formation in magmatic sulfide environments and its relationship with metalloids and highly siderophile elements (HSE: PGE, Re, Au). Natural pyrrhotite, chalcopyrite, pentlandite and elemental S were mixed and doped with approximately 50 ppm of each HSE. A mixture of metalloids was added at 0.2 wt.% or 3 wt.% to aliquots of sulfide mixtures. Starting materials were sealed in evacuated silica tubes and fused at 1200 °C. The temperature was subsequently reduced to 750 °C (at 60 °C/h), then to 650 °C (at 0.5 °C/h) to produce relatively large euhedral pyrite crystals, then quenched. The experiments were analyzed using reflected light, SEM, EPMA and LA-ICP-MS. Experimental products contained euhedral pyrite, mss, intermediate solid solution (iss) and metalloid-rich phases, interpreted as quench product

  11. A multiconfigurational hybrid density-functional theory

    DEFF Research Database (Denmark)

    Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

  12. Electronic Structure Approach to Tunable Electronic Properties of Hybrid Organic-Inorganic Perovskites

    Science.gov (United States)

    Liu, Garnett; Huhn, William; Mitzi, David B.; Kanai, Yosuke; Blum, Volker

    We present a study of the electronic structure of layered hybrid organic-inorganic perovskite (HOIP) materials using all-electron density-functional theory. Varying the nature of the organic and inorganic layers should enable systematically fine-tuning the carrier properties of each component. Using the HSE06 hybrid density functional including spin-orbit coupling (SOC), we validate the principle of tuning subsystem-specific parts of the electron band structures and densities of states in CH3NH3PbX3 (X=Cl, Br, I) compared to a modified organic component in layered (C6H5C2H4NH3) 2PbX4 (X=Cl, Br, I) and C20H22S4N2PbX4 (X=Cl, Br, I). We show that tunable shifts of electronic levels indeed arise by varying Cl, Br, I as the inorganic components, and CH3NH3+ , C6H5C2H4NH3+ , C20H22S4N22 + as the organic components. SOC is found to play an important role in splitting the conduction bands of the HOIP compounds investigated here. The frontier orbitals of the halide shift, increasing the gap, when Cl is substituted for Br and I.

  13. Hybrid nanostructures: synthesis, morphology and functional properties

    International Nuclear Information System (INIS)

    Povolotskaya, A V; Povolotskiy, A V; Manshina, A A

    2015-01-01

    Hybrid nanostructures representing combinations of different materials and possessing properties that are absent in separate components forming the hybrid are discussed. Particular attention is given to hybrid structures containing plasmonic and magnetic nanoparticles, methods of their synthesis and the relationship between the composition, structure and properties. The functional features of the hybrid nanomaterials of various morphology (with core–shell structures, with encapsulated metal nanoparticles and with metal nanoparticles on the surface) are considered. The unique properties of these hybrid materials are demonstrated, which are of interest for solving problems of catalysis and photocatalysis, detecting impurities in various media, in vivo visualization, bioanalysis, as well as for the design of optical labels and multifunctional diagnostic nanoplatforms. The bibliography includes 182 references

  14. A case of herpes simplex encephalitis(HSE) with a thalamic lesion

    International Nuclear Information System (INIS)

    Fujimori, Katsuya; Koike, Ryoko; Yuasa, Tatsuhiko; Miyatake, Tadashi; Ito, Jusuke.

    1987-01-01

    A case of herpes simplex encephalitis (HSE) with thalamic involvement was reported. The patient, a 27-year-old man, was admitted because of abnormal behavior and fever. He exhibited a disturbance of consciousness, meningial signs, and hyperreflexia. A CT scan of the head revealed diffuse brain edema. Acute encephalitis, especially HSE, was suspected, and so the intravenous administration of acyclovir and steroid therapy were started. The titer of herpes simplex Type 1 virus, as measured by CF and ELISA, was found to have increased amounts of serum and cerebrospinal fluid. 5 days after the onset, his consciousness worsened. He could not tell his name and scarely opened his eyes upon pain stimulation. A CT scan at this time showed low-density lesions in the left thalamus, cingulate gyrus, and the posterior portion of the putamen. About 5 days later, his consciousness level was increased, but he was mute. This symptom was thought to be thalamic aphasia, which might be correlative with the low-density lesions shown in the left thalamus by the CT scan. About 30 days after the onset of the disease, his speech became normal, and a CT scan at 51 hospital days showed no abnormality. The etiology of low-density lesions of the left thalamus in the CT scan is speculated to be as follows: firstly, vascular damage of circulation disturbance, and secondly a special affinity of herpes simplex Type 1 virus to the thalamus. (author)

  15. On phase transitions in NH_{4HSeO4} and ND{4}DSeO{4}

    Science.gov (United States)

    Dvořák, V.; Quilichini, M.; Le Calvé, N.; Pasquier, B.; Heger, G.; Schweiss, P.

    1991-10-01

    We propose a hypothetical prototype phase (space group Imm) from which all observed phases in NH{4}HSeO{4} and ND{4}DSeO{4} can be deduced by introducing order parameters of definite symmetries. Following this hypothesis the symmetry of the superionic phase should be P2/n in disagreement with recent experimental results. Free energies of Landau type are derived by means of which particular phase transitions could be described. The large dielectric anomaly near 252 K in NH{4}HSeO{4} is discussed in some detail. The first order phase transition in ND{4}DSeO{4} from the room temperature phase P2{1}2121 into commensurate lock-in phase (with the wave-vector k {z}(0,0, frac{π}{c})) has been investigated by neutron elastic scattering and the symmetry of the latter has been found to be P112{1} in agreement with our theoretical prediction. Nous proposons une phase prototype hypothétique (de groupe d'espace Immm) à partir de laquelle on peut déduire toutes les phases observées dans NH{4}HSeO{4} et ND{4}DSeO{4} par l'introduction de paramètres d'ordre ayant une symétrie définie. D'après cette hypothèse le groupe d'espace de la phase superionique doit être P2/n ce qui est en désaccord avec des résultats expérimentaux récents. Pour chaque transition de phase on écrit l'énergie libre de type Landau à partir de laquelle elle peut être décrite. La grande anomalie diélectrique au voisinage de 252 K dans le composé NH{4}HSeO{4} est discutée de façon détaillée. Dans le composé ND{4}DSeO{4}, nous avons étudié par diffusion élastique de neutrons la transition de phase du premier ordre qui transforme le cristal de la structure P2{1}2121 dans la phase commensurable d'accrochage (de vecteur d'onde k {z}(0,0, frac{π}{c})). Nous avons montré que la symétrie de cette phase est P112{1}, ce qui en accord avec nos prévisions théoriques.

  16. Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [School of Physics and Electronic Sciences, Guizhou Education University, Guiyang 550018 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China); Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China)

    2016-07-07

    The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.

  17. Assessing the effectiveness of HSE Management Programs And Its Relationship With jobSatisfaction، One of the vegetable oil production plant at the West of Tehran

    Directory of Open Access Journals (Sweden)

    Akbar Pakjoo

    2017-03-01

    Full Text Available Background & Objectives: Today Every organization in order  to survive and develop, need safe and efficient staffing and to use appropriate and worthy of this investment . Accomplishing this goal,  is possible only by executing programs in HSE management seamlessly until to eliminate parallel activities and to create a balance in current Affairs effective organization and by motivating staff and to increase productivity and save money. The original purpose of this reserch is  to study efectiveness of HSE management programs and its relationship with job satisfaction in  offered plant. Methods: The method  of this research is  survey and data analysis  is descriptive-analytic. The statistical  society is  60 persons of Noosh Azar Company who was determined by using cocran formula and randomly. The assessment tool is  a researcher made questionnaire which the validity was confirmed by professors and faculty members and its reliability was measured by using Cronbach. Data were analyzed using SPSS 22. Conclusions: The results were  that the between total score of HSE programs and total score of job satisfaction and all of the aspects of them, before and after the intervention there was a significant and positive correlation. Ranking in the field of management indicators HSE, for "professional health control programs" and the job satisfaction index ranking, for "technical management" was the highest score. Results: Considering the significant relationship between job satisfaction and HSE management programs, as these programs are implemented coherently and more and more quality it will be more effective on  the employee satisfaction.

  18. Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

    International Nuclear Information System (INIS)

    Silva, Piotr de; Corminboeuf, Clémence

    2015-01-01

    The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. In this work, we exploit its properties to construct local hybrid exchange-correlation functionals aiming at balanced reduction of the self-interaction error. We show that DORI can successfully replace the ratio of the von Weizsäcker and exact positive-definite kinetic energy densities, which is commonly used in mixing functions of local hybrids. Additionally, we introduce several semi-empirical parameters to control the local and global admixture of exact exchange. The most promising of our local hybrids clearly outperforms the underlying semi-local functionals as well as their global hybrids

  19. Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.

    Science.gov (United States)

    Reimers, Jeffrey R; Sajid, A; Kobayashi, Rika; Ford, Michael J

    2018-03-13

    Defect states in 2-D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods for up to 25 excited states of a paradigm system, the V N C B defect in hexagonal boron nitride (h-BN). Studied include: (i) potentially catastrophic effects for computational methods arising from the multireference nature of the closed-shell and open-shell states of the defect, which intrinsically involves broken chemical bonds, (ii) differing results from DFT and time-dependent DFT (TDDFT) calculations, (iii) comparison of cluster models to periodic-slab models of the defect, (iv) the starkly differing effects of nuclear relaxation on the various electronic states that control the widths of photoabsorption and photoemission spectra as broken bonds try to heal, (v) the effect of zero-point energy and entropy on free-energy differences, (vi) defect-localized and conduction/valence-band transition natures, and (vii) strategies needed to ensure that the lowest-energy state of a defect can be computationally identified. Averaged state-energy differences of 0.3 eV are found between CCSD(T) and MRCI energies, with thermal effects on free energies sometimes also being of this order. However, DFT-based methods can perform very poorly. Simple generalized-gradient functionals like PBE fail at the most basic level and should never be applied to defect states. Hybrid functionals like HSE06 work very well for excitations within the triplet manifold of the defect, with an accuracy equivalent to or perhaps exceeding the accuracy of the ab initio methods used. However, HSE06 underestimates triplet-state energies by on average of 0.7 eV compared to closed-shell singlet states, while open-shell singlet states are predicted to be too low in energy by 1.0 eV. This leads to misassignment of the ground state of the V N C B defect. Long

  20. Two-Dimensional Tellurene as Excellent Thermoelectric Material

    KAUST Repository

    Sharma, Sitansh; Singh, Nirpendra; Schwingenschlö gl, Udo

    2018-01-01

    We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high

  1. First-principles study of crystalline and amorphous Ge{sub 2}Sb{sub 2}Te{sub 5} and the effects of stoichiometric defects

    Energy Technology Data Exchange (ETDEWEB)

    Caravati, S; Bernasconi, M [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via R Cozzi 53, I-20125, Milano (Italy); Kuehne, T D; Parrinello, M [Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano (Switzerland); Krack, M [Paul Scherrer Institut, CH-5232 Villigen (Switzerland)], E-mail: marco.bernasconi@mater.unimib.it

    2009-06-24

    Based on ab initio molecular dynamics simulations, we investigated the structural, electronic and vibrational properties of cubic and amorphous Ge{sub 2}Sb{sub 2}Te{sub 5} (GST) phase change material, focusing in particular on the effects of defects in stoichiometry on the electronic properties. It turned out Ge/Sb deficiencies (excess) in the cubic phase induce a shift of the Fermi level inside the valence (conduction) bands. In contrast, the amorphous network is flexible enough to accommodate defects in stoichiometry, keeping the Fermi level pinned at the center of the bandgap (at zero temperature). Changes in the structural and electronic properties induced by the use of hybrid functionals (HSE03, PBE0) instead of gradient corrected functionals (PBE) are addressed as well. Analysis of vibrational spectra and Debye-Waller factors of cubic and amorphous GST is also presented.

  2. Towards improved local hybrid functionals by calibration of exchange-energy densities

    International Nuclear Information System (INIS)

    Arbuznikov, Alexei V.; Kaupp, Martin

    2014-01-01

    A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities

  3. A comparative density functional study on electrical properties of layered penta-graphene

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Zhi Gen, E-mail: yuzg@ihpc.a-star.edu.sg; Zhang, Yong-Wei, E-mail: zhangyw@ihpc.a-star.edu.sg [Institute of High Performance Computing, Singapore 138632 (Singapore)

    2015-10-28

    We present a comparative study of the influence of the number of layers, the biaxial strain in the range of −3% to 3%, and the stacking misalignments on the electronic properties of a new 2D carbon allotrope, penta-graphene (PG), based on hybrid-functional method within the density functional theory (DFT). In comparison with local exchange-correlation approximation in the DFT, the hybrid-functional provides an accurate description on the degree of p{sub z} orbitals localization and bandgap. Importantly, the predicted bandgap of few-layer PG has a weak layer dependence. The bandgap of monolayer PG is 3.27 eV, approximately equal to those of GaN and ZnO; and the bandgap of few-layer PG decreases slowly with the number of layers (N) and converge to 2.57 eV when N ≥ 4. Our calculations using HSE06 functional on few-layer PG reveal that bandgap engineering by stacking misalignment can further tune the bandgap down to 1.37 eV. Importantly, there is no direct-to-indirect bandgap transition in PG by varying strain, layer number, and stacking misalignment. Owing to its tunable, robustly direct, and wide bandgap characteristics, few-layer PG is promising for optoelectronic and photovoltaic applications.

  4. A general range-separated double-hybrid density-functional theory.

    Science.gov (United States)

    Kalai, Cairedine; Toulouse, Julien

    2018-04-28

    A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the electron-electron interaction for both exchange and correlation in order to combine Hartree-Fock exchange and second-order Møller-Plesset (MP2) correlation with a density functional. The RSDH scheme relies on an exact theory which is presented in some detail. Several semi-local approximations are developed for the short-range exchange-correlation density functional involved in this scheme. After finding optimal values for the two parameters of the CAM-like decomposition, the RSDH scheme is shown to have a relatively small basis dependence and to provide atomization energies, reaction barrier heights, and weak intermolecular interactions globally more accurate or comparable to range-separated MP2 or standard MP2. The RSDH scheme represents a new family of double hybrids with minimal empiricism which could be useful for general chemical applications.

  5. The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation.

    Science.gov (United States)

    Ma, Jin-Gang; Zhang, Cai-Rong; Gong, Ji-Jun; Wu, You-Zhi; Kou, Sheng-Zhong; Yang, Hua; Chen, Yu-Hong; Liu, Zi-Jiang; Chen, Hong-Shan

    2015-08-24

    Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs) to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region.

  6. Responsible management for Health, Safety and Environment (HSE) in uranium mining and processing, starting from public support

    International Nuclear Information System (INIS)

    Saint-Pierre, S.

    2014-01-01

    Seeking, gaining and maintaining public support is inherent to mining and to responsible management in this sector. In particular, it holds special relevance for remote mining sites for which the buy in from the regional and local workforce and populations is a necessity all along the life span of a mining project from exploration to development, commissioning, operation, closure and restoration. This paper briefly highlights some key features to be accounted for nowadays for the successful development, shaping and implementation of mining projects with a view to improve public support. It is essential to address responsible management for health, safety and environment (HSE) in uranium mining and processing through key program elements such as policy; baseline; operational preparation for implementation; monitoring, reporting, review and continued improvements; as well as some insights on site closure and restoration. In particular, examples illustrate how these program elements are implemented in practice in uranium mining and processing. Some emphasis is put on radiation safety as responsible management for the other HSE dimensions tends to be analogous for all mines and mineral processing sites. (author)

  7. Hydrogels from Biopolymer Hybrid for Biomedical, Food, and Functional Food Applications

    Directory of Open Access Journals (Sweden)

    Robert C. Spiro

    2012-04-01

    Full Text Available Hybrid hydrogels from biopolymers have been applied for various indications across a wide range of biomedical, pharmaceutical, and functional food industries. In particular, hybrid hydrogels synthesized from two biopolymers have attracted increasing attention. The inclusion of a second biopolymer strengthens the stability of resultant hydrogels and enriches its functionalities by bringing in new functional groups or optimizing the micro-environmental conditions for certain biological and biochemical processes. This article presents approaches that have been used by our groups to synthesize biopolymer hybrid hydrogels for effective uses for immunotherapy, tissue regeneration, food and functional food applications. The research has achieved some challenging results, such as stabilizing physical structure, increasing mucoadhesiveness, and the creation of an artificial extracellular matrix to aid in guiding tissue differentiation.

  8. Hybride magnetic nanostructure based on amino acids functionalized polypyrrole

    Energy Technology Data Exchange (ETDEWEB)

    Nan, Alexandrina, E-mail: alexandrina.nan@itim-cj.ro; Bunge, Alexander; Turcu, Rodica [National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donat, 400293 Cluj-Napoca (Romania)

    2015-12-23

    Conducting polypyrrole is especially promising for many commercial applications because of its unique optical, electric, thermal and mechanical properties. We report the synthesis and characterization of novel pyrrole functionalized monomers and core-shell hybrid nanostructures, consisting of a conjugated polymer layer (amino acids functionalized pyrrole copolymers) and a magnetic nanoparticle core. For functionalization of the pyrrole monomer we used several amino acids: tryptophan, leucine, phenylalanine, serine and tyrosine. These amino acids were linked via different types of hydrophobic linkers to the nitrogen atom of the pyrrole monomer. The magnetic core-shell hybrid nanostructures are characterized by various methods such as FTIR spectroscopy, transmission electron microscopy (TEM) and magnetic measurements.

  9. Characteristic of Hybrid Cellulose-Amino Functionalized POSS-Silica Nanocomposite and Antimicrobial Activity

    Directory of Open Access Journals (Sweden)

    Sivalingam Ramesh

    2015-01-01

    Full Text Available Recently, cellulose has much attention as an emerging renewable nanomaterial which holds promising properties having unique piezoelectricity, insulating, and biodegradable nature for various applications. Also, the modified properties of cellulose by appropriate chemical modifications in various functional groups with outstanding properties or significantly improved physical, chemical, biological, and electronic properties will widen the way for it to be utilized in different usages. Therefore, in this paper, cellulose-functionalized polyhedral oligomeric silsesquioxanes (POSS based materials were considered an important class of high-performance hybrid nanocomposite materials. To functionalize the regenerated cellulose, amino functionalized POSS material was synthesized via sol-gel covalent crosslinking process in presence of amino coupling agent. In this reaction, tetraethoxsilane (TEOS and γ-aminopropyltriethoxy silane (γ-APTES as coupling agent for metal precursors were selected. The chemical structure of cellulose-amine functionalized bonding and covalent crosslinking hybrids was confirmed by FTIR and 1H NMR spectral analysis. From the TEM results, well-dispersed hybrid cellulose-functionalized POSS-silica composites are observed. The resulting cellulose-POSS-silica hybrid nanocomposites materials provided significantly improved the optical transparency, and thermal and morphological properties to compare the cellulose-silica hybrid materials. Further, antimicrobial test against pathogenic bacteria was carried out.

  10. An efficient method for hybrid density functional calculation with spin-orbit coupling

    Science.gov (United States)

    Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

    2018-03-01

    In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

  11. A Hybrid Algorithm for Optimizing Multi- Modal Functions

    Institute of Scientific and Technical Information of China (English)

    Li Qinghua; Yang Shida; Ruan Youlin

    2006-01-01

    A new genetic algorithm is presented based on the musical performance. The novelty of this algorithm is that a new genetic algorithm, mimicking the musical process of searching for a perfect state of harmony, which increases the robustness of it greatly and gives a new meaning of it in the meantime, has been developed. Combining the advantages of the new genetic algorithm, simplex algorithm and tabu search, a hybrid algorithm is proposed. In order to verify the effectiveness of the hybrid algorithm, it is applied to solving some typical numerical function optimization problems which are poorly solved by traditional genetic algorithms. The experimental results show that the hybrid algorithm is fast and reliable.

  12. Dounreay - the way ahead. UKAEA response to the 1998 HSE/SEPA safety audit of Dounreay

    International Nuclear Information System (INIS)

    1998-11-01

    UKAEA has been charged by Government with a task which is both challenging and vitally important - the decommissioning of Dounreay's nuclear facilities, and the restoration of the site for the use of future generations. The clear guidance provided by the report of the HSE/SEPA Safety Audit will assist the UKAEA to complete this task. UKAEA recognises the status quo is not an option, and that improvements must continue to be made to reach the standards which HSE and SEPA rightly expect and to which Dounreay aspires. UKAEA fully accepts its responsibilities for implementing the necessary improvement programmes, as set out in this detailed response to the Audit. Some improvements can be made almost immediately. Indeed some have been implemented already. But a number need a thorough and systematic approach. This will take time and require the recruitment of additional staff, a process which has already started. In the meantime, UKAEA is pleased that the Audit concluded that Dounreay is under proper control under the nuclear licensing regime and is presently safe. The Audit was carried out at a time when UKAEA was undergoing significant change. A review of its organisation and operations was initiated in November 1997 to ensure that the structure of the company was appropriate to its current needs and future objectives. A strategy conference in February 1998 recommended a number of major changes: clarification of safety and environmental responsibilities; the introduction of a site based structure with individual accountability for all operations; and sharpening the focus on our principal mission - to decommission our sites - rather than continuing to market services such as commercial reprocessing. Many of these changes were implemented on 1 April 1998, or shortly thereafter. A number of the key issues raised in the HSE/SEPA Report highlighted areas where change was already underway at the time of the Audit - notably the strengthening of the UKAEA management team at

  13. Binary Channel SAW Mustard Gas Sensor Based on PdPc0.3PANI0.7 hybrid Sensitive Film

    International Nuclear Information System (INIS)

    Shi, Y B; Xiang, J J; Feng, Q H; Hu, Z P; Zhang, H Q; Guo, J Y

    2006-01-01

    This paper discussed the working principle of binary channel surface acoustic wave (SAW) lithium niobate piezoelectric chip detecting mustard, established the mathematic model of beat frequency output Δf and the mustard gas density δ. The MEMS craft solved the parameters of the binary channel SAW chip such as its interdigital electrode number was 15∼25 couple, width and spacing were both 25μm, degree of overlapping was 2mm, fundamental frequency was 10∼35MHz, frequency-domain width was 5∼20Hz, and its back pt hot film's. According to TG-DSC thermal analysis, vacuum coating craft was adopted to solve the hybrid sensitive film forming craft parameter of PdPc 0.3 PANI 0.7 (phthalocyanine palladium 0.3 Poiyaniline 0.7 ). The micro-appearance of sensitive film was analyzed through SEM. The sensor's sensitivity and response characteristic were tested and analyzed: appear linear change, its response time is less than 5min while its recovery time is less than 8min

  14. The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

    Directory of Open Access Journals (Sweden)

    Jin-Gang Ma

    2015-08-01

    Full Text Available Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region.

  15. Non-covalently functionalized carbon nanostructures for synthesizing carbon-based hybrid nanomaterials.

    Science.gov (United States)

    Li, Haiqing; Song, Sing I; Song, Ga Young; Kim, Il

    2014-02-01

    Carbon nanostructures (CNSs) such as carbon nanotubes, graphene sheets, and nanodiamonds provide an important type of substrate for constructing a variety of hybrid nanomaterials. However, their intrinsic chemistry-inert surfaces make it indispensable to pre-functionalize them prior to immobilizing additional components onto their surfaces. Currently developed strategies for functionalizing CNSs include covalent and non-covalent approaches. Conventional covalent treatments often damage the structure integrity of carbon surfaces and adversely affect their physical properties. In contrast, the non-covalent approach offers a non-destructive way to modify CNSs with desired functional surfaces, while reserving their intrinsic properties. Thus far, a number of surface modifiers including aromatic compounds, small-molecular surfactants, amphiphilic polymers, and biomacromolecules have been developed to non-covalently functionalize CNS surfaces. Mediated by these surface modifiers, various functional components such as organic species and inorganic nanoparticles were further decorated onto their surfaces, resulting in versatile carbon-based hybrid nanomaterials with broad applications in chemical engineering and biomedical areas. In this review, the recent advances in the generation of such hybrid nanostructures based on non-covalently functionalized CNSs will be reviewed.

  16. Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

    Science.gov (United States)

    Ratcliff, Laura E.; Degomme, A.; Flores-Livas, José A.; Goedecker, Stefan; Genovese, Luigi

    2018-03-01

    Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

  17. Characterization of hybrid self-powered neutron detector under neutron irradiation

    CERN Document Server

    Nakamichi, M; Yamamura, C; Nakazawa, M; Kawamura, H

    2000-01-01

    To evaluate the irradiation behaviour of a blanket mock-up on in-pile functional test, it is necessary to measure the neutron flux change in the in-pile mock-up by a neutron detector, such as the self-powered neutron detector (SPND). With its small-sized emitter, which has high sensitivity and fast response time, SPND is an indispensable tool in order to measure the local neutron flux change. In the case of an in-pile functional test, it is necessary that response time is less than 1s and ratio of SPND output current is more than 0.3 of output current of SPND with Rh emitter. Therefore, a hybrid SPND with high sensitivity and fast response time was developed. This hybrid SPND used a hybrid emitter, i.e. Co cladded Pt-13%Rh.

  18. Hybridization State Detection of DNA-Functionalized Gold Nanoparticles Using Hyperspectral Imaging

    Directory of Open Access Journals (Sweden)

    Richard C. Murdock

    2017-01-01

    Full Text Available Hyperspectral imaging has the unique ability of capturing spectral data for multiple wavelengths at each pixel in an image. This gives the ability to distinguish, with certainty, different nanomaterials and/or distinguish nanomaterials from biological materials. In this study, 4 nm and 13 nm gold nanoparticles (Au NPs were synthesized, functionalized with complimentary oligonucleotides, and hybridized to form large networks of NPs. Scattering spectra were collected from each sample (unfunctionalized, functionalized, and hybridized and evaluated. The spectra showed unique peaks for each size of Au NP sample and also exhibited narrowing and intensifying of the spectra as the NPs were functionalized and then subsequently hybridized. These spectra are different from normal aggregation effects where the LSPR and reflected spectrum broaden and are red-shifted. Rather, this appears to be dependent on the ability to control the interparticle distance through oligonucleotide length, which is also investigated through the incorporation of a poly-A spacer. Also, hybridized Au NPs were exposed to cells with no adverse effects and retained their unique spectral signatures. With the ability to distinguish between hybridization states at nearly individual NP levels, this could provide a new method of tracking the intracellular actions of nanomaterials as well as extracellular biosensing applications.

  19. HSE assessment of explosion risk analysis in offshore safety cases

    Energy Technology Data Exchange (ETDEWEB)

    Brighton, P.W.M.; Fearnley, P.J.; Brearley, I.G. [Health and Safety Executive, Bootle (United Kingdom). Offshore Safety Div.

    1995-12-31

    In the past two years HSE has assessed around 250 Safety Cases for offshore oil and gas installations, building up a unique overview of the current state of the art on fire and explosion risk assessment. This paper reviews the explosion risk methods employed, focusing on the aspects causing most difficulty for assessment and acceptance of Safety Cases. Prediction of overpressures in offshore explosions has been intensively researched in recent years but the justification of the means of prevention, control and mitigation of explosions often depends on much additional analysis of the frequency and damage potential of explosions. This involves a number of factors, the five usually considered being: leak sizes; gas dispersion; ignition probabilities; the frequency distribution of explosion strength; and the prediction of explosion damage. Sources of major uncertainty in these factors and their implications for practical risk management decisions are discussed. (author)

  20. Organophosphonate functionalized silicon nanowires for DNA hybridization studies

    Energy Technology Data Exchange (ETDEWEB)

    Pedone, Daniel; Cattani Scholz, Anna; Birner, Stefan; Abstreiter, Gerhard [WSI, TU Muenchen (Germany); Dubey, Manish; Schwartz, Jeffrey [Princeton University, NJ (United States); Tornow, Marc [IHT, TU Braunschweig (Germany)

    2007-07-01

    Semiconductor nanowire field effect devices have great appeal for label-free sensing applications due to their sensitivity to surface potential changes that may originate from charged adsorbates. In addition to requiring high sensitivity, suitable passivation and functionalization of the semiconductor surface is obligatory. We have fabricated both freely suspended and oxide-supported silicon nanowires from Silicon-on-Insulator substrates using standard nanopatterning methods (EBL, RIE) and sacrificial oxide layer etching. Subsequent to nanofabrication, the devices were first coated with an hydroxyalkylphosphonate monolayer and then bound via bifunctional linker groups to single stranded DNA or PNA oligonucleotides, respectively. We investigated DNA hybridization on such functionalized nanowires using a difference resistance setup, where subtracting the reference signal from a second wire could be used to exclude most non-specific effects. A net change in surface potential on the order of a few mV could be detected upon addition of the complementary DNA strand. This surface potential change corresponds to the hybridization of about 10{sup 10}cm{sup -2} probe strands according to our model calculations that takes into account the entire hybrid system in electrolyte solution.

  1. Mechanically-competent and cytocompatible polycaprolactone-borophosphosilicate hybrid biomaterials.

    Science.gov (United States)

    Mondal, Dibakar; Dixon, S Jeffrey; Mequanint, Kibret; Rizkalla, Amin S

    2017-11-01

    Organic-inorganic class II hybrid materials have domain sizes at the molecular level and chemical bonding between the organic and inorganic phases. We have previously reported the synthesis of class II hybrid biomaterials from alkoxysilane-functionalized polycaprolactone (PCL) and borophosphosilicate (B 2 O 3 -P 2 O 5 -SiO 2 ) glass (BPSG) through a non-aqueous sol-gel process. In the present study, the mechanical properties and degradability of these PCL/BPSG hybrid biomaterials were studied and compared to those of their conventional composite counterparts. The compressive strength, modulus and toughness of the hybrid biomaterials were significantly greater compared to the conventional composites, likely due to the covalent bonding between the organic and inorganic phases. A hybrid biomaterial (50wt% PCL and 50wt% BPSG) exhibited compressive strength, modulus and toughness values of 32.2 ± 3.5MPa, 573 ± 85MPa and 1.54 ± 0.03MPa, respectively; whereas the values for composite of similar composition were 18.8 ± 1.6MPa, 275 ± 28MPa and 0.76 ± 0.03MPa, respectively. Degradation in phosphate-buffered saline was slower for hybrid biomaterials compared to their composite counterparts. Thus, these hybrid materials possess superior mechanical properties and more controlled degradation characteristics compared to their corresponding conventional composites. To assess in vitro cytocompatibility, MC3T3-E1 pre-osteoblastic cells were seeded onto the surfaces of hybrid biomaterials and polycaprolactone (control). Compared to polycaprolactone, cells on the hybrid material displayed enhanced spreading, focal adhesion formation, and cell number, consistent with excellent cytocompatibility. Thus, based on their mechanical properties, degradability and cytocompatibility, these novel biomaterials have potential for use as scaffolds in bone tissue engineering and related applications. Copyright © 2017. Published by Elsevier Ltd.

  2. The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.

    Science.gov (United States)

    Piotrowski, Maurício J; Piquini, Paulo; Cândido, Ladir; Da Silva, Juarez L F

    2011-10-14

    The crystalline structure of transition-metals (TM) has been widely known for several decades, however, our knowledge on the atomic structure of TM clusters is still far from satisfactory, which compromises an atomistic understanding of the reactivity of TM clusters. For example, almost all density functional theory (DFT) calculations for TM clusters have been based on local (local density approximation--LDA) and semilocal (generalized gradient approximation--GGA) exchange-correlation functionals, however, it is well known that plain DFT fails to correct the self-interaction error, which affects the properties of several systems. To improve our basic understanding of the atomic and electronic properties of TM clusters, we report a DFT study within two nonlocal functionals, namely, the hybrid HSE (Heyd, Scuseria, and Ernzerhof) and GGA+U functionals, of the structural and electronic properties of the Co(13), Rh(13), and Hf(13) clusters. For Co(13) and Rh(13), we found that improved exchange-correlation functionals decrease the stability of open structures such as the hexagonal bilayer (HBL) and double simple-cubic (DSC) compared with the compact icosahedron (ICO) structure, however, DFT-GGA, DFT-GGA+U, and DFT-HSE yield very similar results for Hf(13). Thus, our results suggest that the DSC structure obtained by several plain DFT calculations for Rh(13) can be improved by the use of improved functionals. Using the sd hybridization analysis, we found that a strong hybridization favors compact structures, and hence, a correct description of the sd hybridization is crucial for the relative energy stability. For example, the sd hybridization decreases for HBL and DSC and increases for ICO in the case of Co(13) and Rh(13), while for Hf(13), the sd hybridization decreases for all configurations, and hence, it does not affect the relative stability among open and compact configurations.

  3. Identification of novel CYP2D7-2D6 hybrids: non-functional and functional variants

    Directory of Open Access Journals (Sweden)

    Andrea Gaedigk

    2010-10-01

    Full Text Available Polymorphic expression of CYP2D6 contributes to the wide range of activity observed for this clinically important drug metabolizing enzyme. In this report we describe novel CYP2D7/2D6 hybrid genes encoding non-functional and functional CYP2D6 protein and a CYP2D7 variant that mimics a CYP2D7/2D6 hybrid gene. Five kb long PCR products encompassing the novel genes were entirely sequenced. A quantitative assay probing in different gene regions was employed to determine CYP2D6 and 2D7 copy number variations and the relative position of the hybrid genes within the locus was assessed by long-range PCR. In addition to the previously known CYP2D6*13 and *66 hybrids, we describe three novel non-functional CYP2D7-2D6 hybrids with gene switching in exon 2 (CYP2D6*79, intron 2 (CYP2D6*80 and intron 5 (CYP2D6*67. A CYP2D7-specific T-ins in exon 1 causes a detrimental frame shift. One subject revealed a CYP2D7 conversion in the 5’-flanking region of a CYP2D6*35 allele, was otherwise unaffected (designated CYP2D6*35B. Finally, three DNAs revealed a CYP2D7 gene with a CYP2D6-like region downstream of exon 9 (designated CYP2D7[REP6]. Quantitative copy number determination, sequence analyses and long-range PCR mapping were in agreement and excluded the presence of additional gene units. Undetected hybrid genes may cause over-estimation of CYP2D6 activity (CYP2D6*1/*1 vs *1/hybrid, etc, but may also cause results that may interfere with the genotype determination. Detection of hybrid events, ‘single’ and tandem, will contribute to more accurate phenotype prediction from genotype data.

  4. First-principles study of van der Waals interactions in MoS2 and MoO3

    International Nuclear Information System (INIS)

    Peelaers, H; Van de Walle, C G

    2014-01-01

    Van der Waals interactions play an important role in layered materials such as MoS 2 and MoO 3 . Within density functional theory, several methods have been developed to explicitly include van der Waals interactions. We compare the performance of several of these functionals in describing the structural and electronic properties of MoS 2 and MoO 3 . We include functionals based on the local density or generalized gradient approximations, but also based on hybrid functionals. The coupling of the semiempirical Grimme D2 method with the hybrid functional HSE06 is shown to lead to a very good description of both structural and electronic properties. (paper)

  5. Characterization of hybrid self-powered neutron detector under neutron irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Nakamichi, M. E-mail: masaru@oarai.jaeri.go.jp; Nagao, Y.; Yamamura, C.; Nakazawa, M.; Kawamura, H

    2000-11-01

    To evaluate the irradiation behaviour of a blanket mock-up on in-pile functional test, it is necessary to measure the neutron flux change in the in-pile mock-up by a neutron detector, such as the self-powered neutron detector (SPND). With its small-sized emitter, which has high sensitivity and fast response time, SPND is an indispensable tool in order to measure the local neutron flux change. In the case of an in-pile functional test, it is necessary that response time is less than 1s and ratio of SPND output current is more than 0.3 of output current of SPND with Rh emitter. Therefore, a hybrid SPND with high sensitivity and fast response time was developed. This hybrid SPND used a hybrid emitter, i.e. Co cladded Pt-13%R000.

  6. Functional divergence caused by ancient positive selection of a Drosophila hybrid incompatibility locus.

    Directory of Open Access Journals (Sweden)

    Daniel A Barbash

    2004-06-01

    Full Text Available Interspecific hybrid lethality and sterility are a consequence of divergent evolution between species and serve to maintain the discrete identities of species. The evolution of hybrid incompatibilities has been described in widely accepted models by Dobzhansky and Muller where lineage-specific functional divergence is the essential characteristic of hybrid incompatibility genes. Experimentally tractable models are required to identify and test candidate hybrid incompatibility genes. Several Drosophila melanogaster genes involved in hybrid incompatibility have been identified but none has yet been shown to have functionally diverged in accordance with the Dobzhansky-Muller model. By introducing transgenic copies of the X-linked Hybrid male rescue (Hmr gene into D. melanogaster from its sibling species D. simulans and D. mauritiana, we demonstrate that Hmr has functionally diverged to cause F1 hybrid incompatibility between these species. Consistent with the Dobzhansky-Muller model, we find that Hmr has diverged extensively in the D. melanogaster lineage, but we also find extensive divergence in the sibling-species lineage. Together, these findings implicate over 13% of the amino acids encoded by Hmr as candidates for causing hybrid incompatibility. The exceptional level of divergence at Hmr cannot be explained by neutral processes because we use phylogenetic methods and population genetic analyses to show that the elevated amino-acid divergence in both lineages is due to positive selection in the distant past-at least one million generations ago. Our findings suggest that multiple substitutions driven by natural selection may be a general phenomenon required to generate hybrid incompatibility alleles.

  7. Enzymatic synthesis of lignin-siloxane hybrid functional polymers.

    Science.gov (United States)

    Prasetyo, Endry Nugroho; Kudanga, Tukayi; Fischer, Roman; Eichinger, Reinhard; Nyanhongo, Gibson S; Guebitz, Georg M

    2012-02-01

    This study combines the properties of siloxanes and lignin polymers to produce hybrid functional polymers that can be used as adhesives, coating materials, and/or multifunctionalized thin-coating films. Lignin-silica hybrid copolymers were synthesized by using a sol-gel process. Laccases from Trametes hirsuta were used to oxidize lignosulphonates to enhance their reactivity towards siloxanes and then were incorporated into siloxane precursors undergoing a sol-gel process. In vitro copolymerization studies using pure lignin monomers with aminosilanes or ethoxytrimethylsilane and analysis by ²⁹Si NMR spectroscopy revealed hybrid products. Except for kraft lignin, an increase in lignin concentration positively affected the tensile strength in all samples. Similarly, the viscosity generally increased in all samples with increasing lignin concentration and also affected the curing time. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

    Science.gov (United States)

    Bastos, Carlos M. O.; Sabino, Fernando P.; Sipahi, Guilherme M.; Da Silva, Juarez L. F.

    2018-02-01

    Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, is due to the unphysical self-interaction problem that mainly affects the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the α parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose α = 0.127, we obtained α values that ranged from 0.209 to 0.343, which deviate by less than 0.1 from the universal value of 0.25. Our results for the lattice parameter and elastic constants indicate that the fitting of α does not affect those structural parameters when compared with the HSE06 functional, where α = 0.25. Our analysis of the band structure based on the k ṡ p method shows that the effective masses are in agreement with the experimental values, which can be attributed to the simultaneous fitting of the band gap and SOC. Also, we estimate the values of g-factors, extracted directly from the band structure, which are close to experimental results, which indicate that the obtained band structure produced a realistic set of k ṡ p parameters.

  9. Performance analysis of hybrid ground-coupled heat pump system with multi-functions

    International Nuclear Information System (INIS)

    You, Tian; Wang, Baolong; Wu, Wei; Shi, Wenxing; Li, Xianting

    2015-01-01

    Highlights: • The hybrid GCHP system with multi-functions is proposed. • The system maintains the soil temperature and heating reliability steady. • The multi-functional operation of HCUT can save more energy of the system. - Abstract: Underground thermal imbalance is a significant problem for ground-coupled heat pump (GCHP) systems that serve predominately heated buildings in cold regions, which extract more heat from the ground and inject less heat, especially in buildings requiring domestic hot water (DHW). To solve this problem, a previously developed heat compensation unit with thermosyphon (HCUT) is integrated with a GCHP unit to build a hybrid GCHP system. To improve the energy savings of this hybrid GCHP system, the HCUT unit is set to have multiple functions (heat compensation, direct DHW and direct space heating) in this paper. To analyze the improved system performance, a hotel requiring air-conditioning and DHW is selected and simulated in three typical cold cities using the dynamic software DeST and TRNSYS. The results indicate that the hybrid GCHP system can maintain the underground thermal balance while keeping the indoor air temperature within the design range. Furthermore, the HCUT unit efficiently reduces the energy consumption via its multi-functional operations. Compared to the previous system that only used HCUT for heat compensation, adding the direct DHW function further saves 7.5–11.0% energy in heat compensation (HC) and DHW (i.e., 3.6–4.8% of the whole system). Simultaneously adding the direct DHW and space heating functions to the HCUT can save 9.8–12.9% energy in HC and DHW (i.e., 5.1–6.0% of the whole system). The hybrid GCHP system with a multi-functional HCUT provides more energy savings while maintaining the underground thermal balance in cold regions that demand both air-conditioning and DHW

  10. Solution of the generalized Emden-Fowler equations by the hybrid functions method

    International Nuclear Information System (INIS)

    Tabrizidooz, H R; Marzban, H R; Razzaghi, M

    2009-01-01

    In this paper, we present a numerical algorithm for solving the generalized Emden-Fowler equations, which have many applications in mathematical physics and astrophysics. The method is based on hybrid functions approximations. The properties of hybrid functions, which consist of block-pulse functions and Lagrange interpolating polynomials, are presented. These properties are then utilized to reduce the computation of the generalized Emden-Fowler equations to a system of nonlinear equations. The method is easy to implement and yields very accurate results.

  11. Objective-function Hybridization in Adjoint Seismic Tomography

    Science.gov (United States)

    Yuan, Y. O.; Bozdag, E.; Simons, F.; Gao, F.

    2016-12-01

    In the realm of seismic tomography, we are at the threshold of a new era of huge seismic datasets. However, how to assimilate as much information as possible from every seismogram is still a challenge. Cross-correlation measurements are generally tailored to some window selection algorithms, such as FLEXWIN (Maggie et al. 2008), to balance amplitude differences between seismic phases. However, these measurements naturally favor maximum picks in selected windows. It is also difficult to select all usable portions of seismograms in an optimum way that lots of information is generally lost, particularly the scattered waves. Instantaneous phase type of misfits extract information from every wiggle without cutting seismograms into small pieces, however, dealing with cycle skips at short periods can be challenging. For this purpose, we introduce a flexible hybrid approach for adjoint seismic tomography, to combine various objective functions. We initially focus on phase measurements and propose using instantaneous phase to take into account relatively small-magnitude scattered waves at long periods while using cross-correlation measurements on FLEXWIN windows to select distinct body-wave arrivals without complicating measurements due to non-linearities at short periods. To better deal with cycle skips and reliably measure instantaneous phases we design a new misfit function that incorporates instantaneous phase information implicitly instead of measuring it explicitly, through using normalized analytic signals. We present in our synthetic experiments how instantaneous phase, cross-correlation and their hybridization affect tomographic results. The combination of two different phase measurements in a hybrid approach constitutes progress towards using "anything and everything" in a data set, addressing data quality and measurement challenges simultaneously. We further extend hybridisation of misfit functions for amplitude measurements such as cross-correlation amplitude

  12. Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

    Directory of Open Access Journals (Sweden)

    Falko Schmidt

    2017-01-01

    Full Text Available We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3 in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.

  13. Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction corrections.

    Science.gov (United States)

    Arbuznikov, Alexei V; Kaupp, Martin

    2012-01-07

    Local hybrid functionals with their position-dependent exact-exchange admixture are a conceptually simple and promising extension of the concept of a hybrid functional. Local hybrids based on a simple mixing of the local spin density approximation (LSDA) with exact exchange have been shown to be successful for thermochemistry, reaction barriers, and a range of other properties. So far, the combination of this generation of local hybrids with an LSDA correlation functional has been found to give the most favorable results for atomization energies, for a range of local mixing functions (LMFs) governing the exact-exchange admixture. Here, we show that the choice of correlation functional to be used with local hybrid exchange crucially influences the parameterization also of the exchange part as well as the overall performance. A novel ansatz for the correlation part of local hybrids is suggested based on (i) range-separation of LSDA correlation into short-range (SR) and long-range (LR) parts, and (ii) partial or full elimination of the one-electron self-correlation from the SR part. It is shown that such modified correlation functionals allow overall larger exact exchange admixture in thermochemically competitive local hybrids than before. This results in improvements for reaction barriers and for other properties crucially influenced by self-interaction errors, as demonstrated by a number of examples. Based on the range-separation approach, a fresh view on the breakdown of the correlation energy into dynamical and non-dynamical parts is suggested.

  14. Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

    Science.gov (United States)

    Chai, Jeng-Da

    2017-01-28

    We propose hybrid schemes incorporating exact exchange into thermally assisted-occupation-density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DFT. In comparison with global hybrid functionals in KS-DFT, the resulting global hybrid functionals in TAO-DFT yield promising performance for systems with strong static correlation effects (e.g., the dissociation of H 2 and N 2 , twisted ethylene, and electronic properties of linear acenes), while maintaining similar performance for systems without strong static correlation effects. Besides, a reasonably accurate description of noncovalent interactions can be efficiently achieved through the inclusion of dispersion corrections in hybrid TAO-DFT. Relative to semilocal density functionals in TAO-DFT, global hybrid functionals in TAO-DFT are generally superior in performance for a wide range of applications, such as thermochemistry, kinetics, reaction energies, and optimized geometries.

  15. Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

    Science.gov (United States)

    Wilbraham, Liam; Adamo, Carlo; Ciofini, Ilaria

    2018-01-01

    The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return the correct electronic ground state of the material in question. Outlining difficulties with current density functionals and wave function-based approaches, we highlight why double hybrid density functionals represent promising candidates for this purpose. In turn, we show that PBE0-DH (and PBE-QIDH) offers a significant improvement over its hybrid parent functional PBE0 [as well as B3LYP* and coupled cluster singles and doubles with perturbative triples (CCSD(T))] when computing spin-state splitting energies, using high-level diffusion Monte Carlo calculations as a reference. We refer to the opposing influence of Hartree-Fock (HF) exchange and MP2, which permits higher levels of HF exchange and a concomitant reduction in electronic density error, as the reason for the improved performance of double-hybrid functionals relative to hybrid functionals. Additionally, using 16 transition metal (Fe and Co) complexes, we show that low-spin states are stabilised by increasing contributions from MP2 within the double hybrid formulation. Furthermore, this stabilisation effect is more prominent for high field strength ligands than low field strength ligands.

  16. Epidemiology of hepetitis C infection, ERHA/HSE Eastern region.

    LENUS (Irish Health Repository)

    Meara, M O

    2007-02-01

    Hepatitis C became statutorily notifiable in Ireland on 1 January 2004. Prior to 2004, only hepatitis A and hepatitis B were notifiable as distinct types of hepatitis. A third category notifiable under the Infectious Diseases Regulations 1981 was "viral hepatitis unspecified". The majority of cases notified under this heading were thought to be due to infection with hepatitis C Virus (HCV). Between January 1 2004 and December 31 2005, the Department of Public Health HSE Eastern Region, received notification of 2,014 cases of HCV infection (2004, 941 cases, 2005 1,073 cases). This report outlines basic demographic details on cases notified and comments on missing data. Peak age band at notification for males and females is in the 25-29 year old age group where 538 (26.7%) were notified. Thirty cases notified (1.5%) were under 15 years of age. Drug misuse has been confirmed as a risk factor for 1247 (61.9%) of cases notified, and may be a risk factor in a large percentage of the reminder where risk factor data are unknown. Problems with completeness of notification have been identified. Enhanced surveillance of all hepatitis C infections is a prerequisite for future service planning.

  17. Corrosion behaviour of groundnut shell ash and silicon carbide hybrid reinforced Al-Mg-Si alloy matrix composites in 3.5% NaCl and 0.3M H2SO4 solutions

    Directory of Open Access Journals (Sweden)

    Kenneth Kanayo ALANEME

    2015-05-01

    Full Text Available The corrosion behaviour of Al-Mg-Si alloy based composites reinforced with groundnut shell ash (GSA and silicon carbide (SiC was investigated. The aim is to assess the corrosion properties of Al-Mg-Si alloy based hybrid reinforced composites developed using different mix ratios of GSA (a cheaply processed agro waste derivative which served as partial replacement for SiC and SiC as reinforcing materials. GSA and SiC mixed in weight ratios 0:1, 1:3, 1:1, 3:1, and 1:0 were utilized to prepare 6 and 10 wt% of the reinforcing phase with Al‐Mg‐Si alloy as matrix using two‐step stir casting method. Mass loss and corrosion rate measurement was used to study the corrosion behaviour of the produced composites in 3.5% NaCl and 0.3M H2SO4 solutions. The results show that the Al-Mg-Si alloy based composites containing 6 and 10 wt% GSA and SiC in varied weight ratios were resistant to corrosion in 3.5% NaCl solution. The composites were however more susceptible to corrosion in 0.3M H2SO4 solution (in comparison with the 3.5% NaCl solution. It was noted that the Al-Mg-Si/6 wt% GSA-SiC hybrid composite grades containing GSA and SiC in weight ratio 1:3 and 3:1 respectively exhibited superior corrosion resistance in the 0.3M H2SO4 solution compared to other composites produced for this series. In the case of the Al-Mg-Si/10 wt% GSA-SiC hybrid composite grades, the corrosion resistance was relatively superior for the composites containing a greater weight ratio of GSA (75% and 100% in 0.3M H2SO4 solution.

  18. Functionalized graphene oxide/Fe3O4 hybrids for cellular magnetic resonance imaging and fluorescence labeling.

    Science.gov (United States)

    Zhou, Chaohui; Wu, Hui; Wang, Mingliang; Huang, Chusen; Yang, Dapeng; Jia, Nengqin

    2017-09-01

    In this work, we developed a T 2 -weighted contrast agent based on graphene oxide (GO)/Fe 3 O 4 hybrids for efficient cellular magnetic resonance imaging (MRI). The GO/Fe 3 O 4 hybrids were obtained by combining with co-precipitation method and pyrolysis method. The structural, surface and magnetic characteristics of the hybrids were systematically characterized by transmission electron microscopy (TEM), vibrating sample magnetometer (VSM), AFM, Raman, FT-IR and XRD. The GO/Fe 3 O 4 hybrids were functionalized by modifying with anionic and cationic polyelectrolyte through layer-by-layer assembling. The fluorescence probe fluorescein isothiocyanate (FITC) was further loaded on the surface of functionalized GO/Fe 3 O 4 hybrids to trace the location of GO/Fe 3 O 4 hybrids in cells. Functionalized GO/Fe 3 O 4 hybrids possess good hydrophilicity, less cytotoxicity, high MRI enhancement with the relaxivity (r 2 ) of 493mM -1 s -1 as well as cellular MRI contrast effect. These obtained results indicated that the functionalized GO/Fe 3 O 4 hybrids could have great potential to be utilized as cellular MRI contrast agents for tumor early diagnosis and monitoring. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Density Functional Theory applied to magnetic materials: Mn{sub 3}O{sub 4} at different hybrid functionals

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, R.A.P. [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Lazaro, S.R. de, E-mail: srlazaro@upeg.br [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Pianaro, S.A. [Department of Materials Engineering, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil)

    2015-10-01

    Antiferromagnetic Mn{sub 3}O{sub 4} in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default HF exchange percentage. Structural, electronic and magnetic properties were examined. Structural results were in agreement with experimental and Hartree–Fock results showing that the octahedral site was distorted by the Jahn–Teller effect, which changed the electron density distribution. Band-gap results for B3LYP and B3PW hybrid functionals were closer to the experimental when compared to PBE0. Mulliken Population Analysis revealed magnetic moments very close to ideal d{sup 4} and d{sup 5} electron configurations of Mn{sup 3+} and Mn{sup 2+}, respectively. Electron density maps are useful to determine that oxygen atoms mediate the electron transfer between octahedral and tetrahedral clusters. Magnetic properties were investigated from theoretical results for exchange coupling constants. Intratetrahedral and tetra-octahedral interactions were observed to be antiferromagnetic, whereas, octahedral sites presented antiferromagnetic interactions in the same layer and ferromagnetic in adjacent layers. Results showed that only default B3LYP was successful to describe magnetic properties of antiferromagnetic materials in agreement with experimental results. - Highlights: • We study structural, electronic and magnetic properties of antiferromagnetic Mn{sub 3}O{sub 4}. • B3LYP, B3PW and PBE0 hybrid functionals are compared. • B3LYP and B3PW hybrid functionals are better to band-gap calculations. • Only default B3LYP was successful to describe exchange interactions for Mn{sub 3}O{sub 4}.

  20. Transferable tight-binding model for strained group IV and III-V materials and heterostructures

    Science.gov (United States)

    Tan, Yaohua; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

    2016-07-01

    It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduce a transferable s p3d5s* tight-binding model with nearest-neighbor interactions for arbitrarily strained group IV and III-V materials. The tight-binding model is parametrized with respect to hybrid functional (HSE06) calculations for varieties of strained systems. The tight-binding calculations of ultrasmall superlattices formed by group IV and group III-V materials show good agreement with the corresponding HSE06 calculations. The application of the tight-binding model to superlattices demonstrates that the transferable tight-binding model with nearest-neighbor interactions can be obtained for group IV and III-V materials.

  1. Skin-inspired hydrogel-elastomer hybrids with robust interfaces and functional microstructures

    Science.gov (United States)

    Yuk, Hyunwoo; Zhang, Teng; Parada, German Alberto; Liu, Xinyue; Zhao, Xuanhe

    2016-06-01

    Inspired by mammalian skins, soft hybrids integrating the merits of elastomers and hydrogels have potential applications in diverse areas including stretchable and bio-integrated electronics, microfluidics, tissue engineering, soft robotics and biomedical devices. However, existing hydrogel-elastomer hybrids have limitations such as weak interfacial bonding, low robustness and difficulties in patterning microstructures. Here, we report a simple yet versatile method to assemble hydrogels and elastomers into hybrids with extremely robust interfaces (interfacial toughness over 1,000 Jm-2) and functional microstructures such as microfluidic channels and electrical circuits. The proposed method is generally applicable to various types of tough hydrogels and diverse commonly used elastomers including polydimethylsiloxane Sylgard 184, polyurethane, latex, VHB and Ecoflex. We further demonstrate applications enabled by the robust and microstructured hydrogel-elastomer hybrids including anti-dehydration hydrogel-elastomer hybrids, stretchable and reactive hydrogel-elastomer microfluidics, and stretchable hydrogel circuit boards patterned on elastomer.

  2. Self-consistent hybrid functionals for solids: a fully-automated implementation

    Science.gov (United States)

    Erba, A.

    2017-08-01

    A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.

  3. Functional IRF3 deficiency in a patient with herpes simplex encephalitis.

    Science.gov (United States)

    Andersen, Line Lykke; Mørk, Nanna; Reinert, Line S; Kofod-Olsen, Emil; Narita, Ryo; Jørgensen, Sofie E; Skipper, Kristian A; Höning, Klara; Gad, Hans Henrik; Østergaard, Lars; Ørntoft, Torben F; Hornung, Veit; Paludan, Søren R; Mikkelsen, Jacob Giehm; Fujita, Takashi; Christiansen, Mette; Hartmann, Rune; Mogensen, Trine H

    2015-08-24

    Herpes simplex encephalitis (HSE) in children has previously been linked to defects in type I interferon (IFN) production downstream of Toll-like receptor 3. Here, we describe a novel genetic etiology of HSE by identifying a heterozygous loss-of-function mutation in the IFN regulatory factor 3 (IRF3) gene, leading to autosomal dominant (AD) IRF3 deficiency by haploinsufficiency, in an adolescent female patient with HSE. IRF3 is activated by most pattern recognition receptors recognizing viral infections and plays an essential role in induction of type I IFN. The identified IRF3 R285Q amino acid substitution results in impaired IFN responses to HSV-1 infection and particularly impairs signaling through the TLR3-TRIF pathway. In addition, the R285Q mutant of IRF3 fails to become phosphorylated at S386 and undergo dimerization, and thus has impaired ability to activate transcription. Finally, transduction with WT IRF3 rescues the ability of patient fibroblasts to express IFN in response to HSV-1 infection. The identification of IRF3 deficiency in HSE provides the first description of a defect in an IFN-regulating transcription factor conferring increased susceptibility to a viral infection in the CNS in humans. © 2015 Andersen et al.

  4. Common Health, Safety and Environmental Concerns in Upstream Oil and Gas Sector: Implications for HSE Management in Ghana

    Directory of Open Access Journals (Sweden)

    Seth Oppong

    2014-01-01

    Full Text Available This paper explores the literature to identify common occupational injuries, diseases, and psychological wellbeing on oil rigs as well as the negative environmental impacts of the upstream oil and gas sector. It ends by making recommendations for effective health, safety, and environmental (HSE management. Review of the literature showed that contusion (bruise, cuts, and laceration are the commonest occupational injuries that workers on the oil rig suffer and that the injuries mostly affect the hand and finger, leg, and eyes of the offshore workers. These injuries were found to be caused mostly by direct stroke, jamming and overstrain. Similarly, accidental poisoning, musculoskeletal disorders, respiratory disorders and diseases of the digestive system were also documented as the commonest occupational diseases among offshore workers. The literature also shows that working offshore is associated with poorer psychological wellbeing or health; this is to say that offshore workers tend to experience higher levels of stress, burnout, anxiety, depression, low job satisfaction (particularly with the environmental conditions associated with their work, and sleep disorders. Finally, the literature review indicated that land-use problems, air pollution, acid rain, climate change, habitat disruption, environmental degradation, oil spills and leakages are some of environmental impacts of upstream oil production. This review was concluded by recommending some measures for the management of the HSE hazards associated with the oil and gas sector.

  5. A novel hybrid stress-function finite element method immune to severe mesh distortion

    International Nuclear Information System (INIS)

    Cen Song; Zhou Mingjue; Fu Xiangrong

    2010-01-01

    This paper introduces a hybrid stress-function finite element method proposed recently for developing 2D finite element models immune to element shapes. Deferent from the first version of the hybrid-stress element constructed by Pian, the stress function φ of 2D elastic or fracture problem is regarded as the functional variable of the complementary energy functional. Then, the basic analytical solutions of φ are taken as the trial functions for finite element models, and meanwhile, the corresponding unknown stress-function constants are introduced. By using the principle of minimum complementary energy, these unknown stress-function constants can be expressed in terms of the displacements along element edges. Finally, the complementary energy functional can be rewritten in terms of element nodal displacement vector, and thus, the element stiffness matrix of such hybrid-function element can be obtained. As examples, two (8- and 12-node) quadrilateral plane elements and an arbitrary polygonal crack element are constructed by employing different basic analytical solutions of different stress functions. Numerical results show that, the 8- and 12-node plane models can produce the exact solutions for pure bending and linear bending problems, respectively, even the element shape degenerates into triangle and concave quadrangle; and the crack element can also predict accurate results with very low computational cost in analysis of stress-singularity problems.

  6. The normal function of a speciation gene, Odysseus, and its hybrid sterility effect.

    Science.gov (United States)

    Sun, Sha; Ting, Chau-Ti; Wu, Chung-I

    2004-07-02

    To understand how postmating isolation is connected to the normal process of species divergence and why hybrid male sterility is often the first sign of speciation, we analyzed the Odysseus (OdsH) gene of hybrid male sterility in Drosophila. We carried out expression analysis, transgenic study, and gene knockout. The combined evidence suggests that the sterility phenotype represents a novel manifestation of the gene function rather than the reduction or loss of the normal one. The gene knockout experiment identified the normal function of OdsH as a modest enhancement of sperm production in young males. The implication of a weak effect of OdsH on the normal phenotype but a strong influence on hybrid male sterility is discussed in light of Haldane's rule of postmating isolation.

  7. A new DFT approach to model small polarons in oxides with proper account for long-range polarization

    Science.gov (United States)

    Kokott, Sebastian; Levchenko, Sergey V.; Scheffler, Matthias; Theory Department Team

    In this work, we address two important challenges in the DFT description of small polarons (excess charges localized within one unit cell): sensitivity to the errors in exchange-correlation (XC) treatment and finite-size effects in supercell calculations. The polaron properties are obtained using a modified neutral potential-energy surface (PES). Using the hybrid HSE functional and considering the whole range 0 Deutsche Forschungsgemeinschaft).

  8. New insights from old spherules: Os-W isotope and HSE evidence for Paleoarchean meteorite bombardment of the Earth

    Science.gov (United States)

    Schulz, T.; Luguet, A. A.; Koeberl, C.

    2014-12-01

    Introduction: Although still debated, spherule beds in the Barberton Mountain Land (~3.4 Ga) are suspected to represent remnants of impact-generated and ballistically emplaced silicate melt droplets [e.g. 1]. Such deposits provide the only window into the late stages of the heavy meteorite bombardment on Earth as their source craters have long since been obliterated. In order to identify a possible meteoritic component and, if successful, to discuss potential projectile materials, we are performing a detailed Os-W isotope as well as HSE abundance study on spherule layers from the recently drilled ICDP BARB5 core (grid location 25°30`50.76``S, 31°33`10.08``E). Samples and Methods: Samples were taken from a spherule-containing meta-sedimentary core section discovered between 510 and 512 m depth. About 100 mg of homogenized sample powders were spiked with a mixed 190Os, 185Re, 191Ir and 194Pt tracer and treated in a high pressure asher using inverse aqua regia, followed by conventional extraction schemes for Os and the other HSEs [4]. Chemical and Os isotope measurements (via N-TIMS) were performed in Vienna, whereas HSE measurements were undertaken via ICP MS in Bonn. Results and Discussion: Our preliminary Os isotope data reveal a trend between samples exhibiting high spherule to matrix ratios (187Os/188Os ~0.106 and Os ~0.4 ppm) and samples with lower ones (187Os/188Os up to ~0.304 and Os ~0.008 ppm). Notably, the most unradiogenic samples exhibit carbonaceous-chondrite-like initial 187Os/188Os and HSE ratios, whereas all other samples are clear non-chondritic. These findings support an extraterrestrial contribution in the spherules and can be interpreted compared to conclusions drawn from a Cr isotope study performed on similar samples [3], possibly representing a different impact event and favouring a chondritic projectile. However, further considerations based on precise Os/W ratio determinations and high-precision 182W isotope data, will be presented at the

  9. Graphene-based hybrid structures combined with functional materials of ferroelectrics and semiconductors.

    Science.gov (United States)

    Jie, Wenjing; Hao, Jianhua

    2014-06-21

    Fundamental studies and applications of 2-dimensional (2D) graphene may be deepened and broadened via combining graphene sheets with various functional materials, which have been extended from the traditional insulator of SiO2 to a versatile range of dielectrics, semiconductors and metals, as well as organic compounds. Among them, ferroelectric materials have received much attention due to their unique ferroelectric polarization. As a result, many attractive characteristics can be shown in graphene/ferroelectric hybrid systems. On the other hand, graphene can be integrated with conventional semiconductors and some newly-discovered 2D layered materials to form distinct Schottky junctions, yielding fascinating behaviours and exhibiting the potential for various applications in future functional devices. This review article is an attempt to illustrate the most recent progress in the fabrication, operation principle, characterization, and promising applications of graphene-based hybrid structures combined with various functional materials, ranging from ferroelectrics to semiconductors. We focus on mechanically exfoliated and chemical-vapor-deposited graphene sheets integrated in numerous advanced devices. Some typical hybrid structures have been highlighted, aiming at potential applications in non-volatile memories, transparent flexible electrodes, solar cells, photodetectors, and so on.

  10. A treatise on first-principles studies of ZnO as diluted magnetic semiconductor

    Energy Technology Data Exchange (ETDEWEB)

    Nayak, Sanjeev Kumar

    2012-04-24

    The scope of the present thesis is to study the properties of ZnO doped with transition metal elements by the density functional theory (DFT).cc In this thesis, there is extensive study of the electronic structure of ZnO beyond the generalized gradient approximation (GGA) as exchange-correlation functional (E{sub xc}), which is well known to be associated with some drawback in predicting the semiconducting properties. One of the methods adopted for improvement is by adding extra correlation-energy to GGA (GGA+U) in line with the Hubbard model. We find that with adding U on Zn d-orbitals, the band gap improves with simultaneous shift of the Zn d-bands to lower energies. The band gap nevertheless is still far below the experimental value. Another approach to correct for the E{sub xc} is by the treatment of screened hybrid-functionals proposed by Heyd-Scuseria-Ernzerhof (HSE), where the contribution to the exchange energy is through the blend of some percentage of screened Hartree-Fock exchange and rest from the GGA exchange. The correlation energy is derived from GGA. This method also has limitations in describing the electronic structure of ZnO. A simple proposition of mixing the GGA+U and the hybrid-functional treatment may be a solution, which has been investigated in this work. The band structure of ZnO has been compared for various level of theory for E{sub xc}, namely, LDA, GGA, GGA+U, and HSE functionals with different screening lengths ({omega}). A proposal for HSE+U functionals has been been put forward and supported. Using some of the treatments for E{sub xc} as stated above, the magnetic properties of TM(Cr, Mn, Fe, Co, and Ni) doped ZnO are studied. Firstly, the electronic structure calculations for TM doped ZnO are done with the Korringa-Kohn-Rostoker (KKR) method with the LDA and using the coherent potential approximation (CPA). The exchange integrals are then calculated using the Liechtenstein's formalism, which are then used in the Monte Carlo

  11. Hybrid cooling tower Neckarwestheim 2 cooling function, emission, plume dispersion

    International Nuclear Information System (INIS)

    Braeuning, G.; Ernst, G.; Maeule, R.; Necker, P.

    1990-01-01

    The fan-assisted hybrid cooling tower of the 1300 MW power plant Gemeinschafts-Kernkraftwerk Neckarwestheim 2 was designed and constructed based on results from theoretical and experimental studies and experiences from a smaller prototype. The wet part acts in counterflow. The dry part is arranged above the wet part. Each part contains 44 fans. Special attention was payed to the ducts which mix the dry into the wet plume. The cooling function and state, mass flow and contents of the emission were measured. The dispersion of the plume in the atmosphere was observed. The central results are presented in this paper. The cooling function corresponds to the predictions. The content of drifted cooling water in the plume is extremely low. The high velocity of the plume in the exit causes an undisturbed flow into the atmosphere. The hybrid operation reduces visible plumes strongly, especially in warmer and drier ambient air

  12. Concurrent neuromechanical and functional gains following upper-extremity power training post-stroke

    Directory of Open Access Journals (Sweden)

    Patten Carolynn

    2013-01-01

    Full Text Available Abstract Background Repetitive task practice is argued to drive neural plasticity following stroke. However, current evidence reveals that hemiparetic weakness impairs the capacity to perform, and practice, movements appropriately. Here we investigated how power training (i.e., high-intensity, dynamic resistance training affects recovery of upper-extremity motor function post-stroke. We hypothesized that power training, as a component of upper-extremity rehabilitation, would promote greater functional gains than functional task practice without deleterious consequences. Method Nineteen chronic hemiparetic individuals were studied using a crossover design. All participants received both functional task practice (FTP and HYBRID (combined FTP and power training in random order. Blinded evaluations performed at baseline, following each intervention block and 6-months post-intervention included: Wolf Motor Function Test (WMFT-FAS, Primary Outcome, upper-extremity Fugl-Meyer Motor Assessment, Ashworth Scale, and Functional Independence Measure. Neuromechanical function was evaluated using isometric and dynamic joint torques and concurrent agonist EMG. Biceps stretch reflex responses were evaluated using passive elbow stretches ranging from 60 to 180º/s and determining: EMG onset position threshold, burst duration, burst intensity and passive torque at each speed. Results Primary outcome: Improvements in WMFT-FAS were significantly greater following HYBRID vs. FTP (p = .049, regardless of treatment order. These functional improvements were retained 6-months post-intervention (p = .03. Secondary outcomes: A greater proportion of participants achieved minimally important differences (MID following HYBRID vs. FTP (p = .03. MIDs were retained 6-months post-intervention. Ashworth scores were unchanged (p > .05. Increased maximal isometric joint torque, agonist EMG and peak power were significantly greater following HYBRID vs. FTP (p p

  13. Analytic derivatives for perturbatively corrected ''double hybrid'' density functionals: Theory, implementation, and applications

    International Nuclear Information System (INIS)

    Neese, Frank; Schwabe, Tobias; Grimme, Stefan

    2007-01-01

    A recently proposed new family of density functionals [S. Grimme, J. Chem. Phys. 124, 34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density functional theory (DFT). This fractional correlation energy is calculated at the level of second-order many-body perturbation theory (PT2) and replaces some of the semilocal DFT correlation of standard hybrid DFT methods. The new ''double hybrid'' functionals (termed, e.g., B2-PLYP) contain only two empirical parameters that have been adjusted in thermochemical calculations on parts of the G2/3 benchmark set. The methods have provided the lowest errors ever obtained by any DFT method for the full G3 set of molecules. In this work, the applicability of the new functionals is extended to the exploration of potential energy surfaces with analytic gradients. The theory of the analytic gradient largely follows the standard theory of PT2 gradients with some additional subtleties due to the presence of the exchange-correlation terms in the self-consistent field operator. An implementation is reported for closed-shell as well as spin-unrestricted reference determinants. Furthermore, the implementation includes external point charge fields and also accommodates continuum solvation models at the level of the conductor like screening model. The density fitting resolution of the identity (RI) approximation can be applied to the evaluation of the PT2 part with large gains in computational efficiency. For systems with ∼500-600 basis functions the evaluation of the double hybrid gradient is approximately four times more expensive than the calculation of the standard hybrid DFT gradient. Extensive test calculations are provided for main group elements and transition metal containing species. The results reveal that the B2-PLYP functional provides excellent molecular geometries that are superior compared to those from standard DFT and MP2

  14. Transferable tight binding model for strained group IV and III-V heterostructures

    Science.gov (United States)

    Tan, Yaohua; Povolotskyi, Micheal; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

    Modern semiconductor devices have reached critical device dimensions in the range of several nanometers. For reliable prediction of device performance, it is critical to have a numerical efficient model that are transferable to material interfaces. In this work, we present an empirical tight binding (ETB) model with transferable parameters for strained IV and III-V group semiconductors. The ETB model is numerically highly efficient as it make use of an orthogonal sp3d5s* basis set with nearest neighbor inter-atomic interactions. The ETB parameters are generated from HSE06 hybrid functional calculations. Band structures of strained group IV and III-V materials by ETB model are in good agreement with corresponding HSE06 calculations. Furthermore, the ETB model is applied to strained superlattices which consist of group IV and III-V elements. The ETB model turns out to be transferable to nano-scale hetero-structure. The ETB band structures agree with the corresponding HSE06 results in the whole Brillouin zone. The ETB band gaps of superlattices with common cations or common anions have discrepancies within 0.05eV.

  15. Establishment of hybridized focus measure functions as a universal method for autofocusing

    Science.gov (United States)

    Shah, Mohammad Imran; Mishra, Smriti; Rout, Chittaranjan

    2017-12-01

    Exact focusing is essential for any automatic image capturing system. Performances of focus measure functions (FMFs) used for autofocusing are sensitive to image contents and imaging systems. Therefore, identification of universal FMF assumes a lot of significance. Eight FMFs were hybridized in pairs of two and implemented simultaneously on a single stack to calculate the hybrid focus measure. In total, 28 hybrid FMFs (HFMFs) and eight FMFs were implemented on stacks of images from three different imaging modalities. Performance of FMFs was found to the best at 50% region sampling. Accuracy, focus error, and false maxima were calculated to evaluate the performance of each FMF. Nineteen HFMFs provided >90% accuracy. Image distortion (noise, contrast, saturation, illumination, etc.) was performed to evaluate robustness of HFMFs. Hybrid of tenengrad variance and steerable filter-based (VGRnSFB) FMFs was identified as the most robust and accurate function with an accuracy of ≥90% and a relatively lower focus error and false maxima rate. Sharpness of focus curve of VGRnSFB along with eight individual FMFs was also computed to determine the efficacy of HFMF for the optimization process. VGRnSFB HFMF may be implemented for automated capturing of an image for any imaging system.

  16. Mechanical Behavior of Nanostructured Hybrids Based on Poly(Vinyl Alcohol/Bioactive Glass Reinforced with Functionalized Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    H. S. Mansur

    2012-01-01

    Full Text Available This study reports the synthesis and characterization of novel tridimensional porous hybrids based on PVA combined with bioactive glass and reinforced by chemically functionalized carbon nanotubes (CNT for potential use in bone tissue engineering. The functionalization of CNT was performed by introducing carboxylic groups in multiwall nanotubes. This process aimed at enhancing the affinity of CNTs with the water-soluble PVA polymer derived by the hydrogen bonds formed among alcohol (PVA and carboxylic groups (CNT–COOH. In the sequence, the CNT–COOH (0.25 wt% were used as the nanostructure modifier for the hybrid system based on PVA associated with the bioactive glass (BaG. The mechanical properties of the nanostructured hybrids reinforced with CNT–COOH were evaluated by axial compression tests, and they were compared to reference hybrid. The averaged yield stresses of macroporous hybrids were (2.3 ± 0.9 and (4.4 ± 1.0 MPa for the reference and the CNT reinforced materials, respectively. Moreover, yield strain and Young's modulus were significantly enhanced by about 30% for the CNT–COOH hybrids. Hence, as far as the mechanical properties are concerned, the results have clearly showed the feasibility of utilizing these new hybrids reinforced with functionalized CNT in repairing cancellous bone tissues.

  17. Osmium isotope and highly siderophile element systematics of the lunar crust

    Science.gov (United States)

    Day, J.M.D.; Walker, R.J.; James, O.B.; Puchtel, I.S.

    2010-01-01

    Coupled 187Os/188Os and highly siderophile element (HSE: Os, Ir, Ru, Pt, Pd, and Re) abundance data are reported for pristine lunar crustal rocks 60025, 62255, 65315 (ferroan anorthosites, FAN) and 76535, 78235, 77215 and a norite clast in 15455 (magnesian-suite rocks, MGS). Osmium isotopes permit more refined discrimination than previously possible of samples that have been contaminated by meteoritic additions and the new results show that some rocks, previously identified as pristine, contain meteorite-derived HSE. Low HSE abundances in FAN and MGS rocks are consistent with derivation from a strongly HSE-depleted lunar mantle. At the time of formation, the lunar floatation crust, represented by FAN, had 1.4 ?? 0.3 pg g- 1 Os, 1.5 ?? 0.6 pg g- 1 Ir, 6.8 ?? 2.7 pg g- 1 Ru, 16 ?? 15 pg g- 1 Pt, 33 ?? 30 pg g- 1 Pd and 0.29 ?? 0.10 pg g- 1 Re (??? 0.00002 ?? CI) and Re/Os ratios that were modestly elevated (187Re/188Os = 0.6 to 1.7) relative to CI chondrites. MGS samples are, on average, characterised by more elevated HSE abundances (??? 0.00007 ?? CI) compared with FAN. This either reflects contrasting mantle-source HSE characteristics of FAN and MGS rocks, or different mantle-crust HSE fractionation behaviour during production of these lithologies. Previous studies of lunar impact-melt rocks have identified possible elevated Ru and Pd in lunar crustal target rocks. The new results provide no supporting evidence for such enrichments. If maximum estimates for HSE in the lunar mantle are compared with FAN and MGS averages, crust-mantle concentration ratios (D-values) must be ??? 0.3. Such D-values are broadly similar to those estimated for partitioning between the terrestrial crust and upper mantle, with the notable exception of Re. Given the presumably completely different mode of origin for the primary lunar floatation crust and tertiary terrestrial continental crust, the potential similarities in crust-mantle HSE partitioning for the Earth and Moon are somewhat

  18. Soft Sensing of Key State Variables in Fermentation Process Based on Relevance Vector Machine with Hybrid Kernel Function

    Directory of Open Access Journals (Sweden)

    Xianglin ZHU

    2014-06-01

    Full Text Available To resolve the online detection difficulty of some important state variables in fermentation process with traditional instruments, a soft sensing modeling method based on relevance vector machine (RVM with a hybrid kernel function is presented. Based on the characteristic analysis of two commonly-used kernel functions, that is, local Gaussian kernel function and global polynomial kernel function, a hybrid kernel function combing merits of Gaussian kernel function and polynomial kernel function is constructed. To design optimal parameters of this kernel function, the particle swarm optimization (PSO algorithm is applied. The proposed modeling method is used to predict the value of cell concentration in the Lysine fermentation process. Simulation results show that the presented hybrid-kernel RVM model has a better accuracy and performance than the single kernel RVM model.

  19. Towards an ankle neuroprosthesis for hybrid robotics: Concepts and current sources for functional electrical stimulation.

    Science.gov (United States)

    Casco, S; Fuster, I; Galeano, R; Moreno, J C; Pons, J L; Brunetti, F

    2017-07-01

    Hybrid rehabilitation robotics combine neuro-prosthetic devices (close-loop functional electrical stimulation systems) and traditional robotic structures and actuators to explore better therapies and promote a more efficient motor function recovery or compensation. Although hybrid robotics and ankle neuroprostheses (NPs) have been widely developed over the last years, there are just few studies on the use of NPs to electrically control both ankle flexion and extension to promote ankle recovery and improved gait patterns in paretic limbs. The aim of this work is to develop an ankle NP specifically designed to work in the field of hybrid robotics. This article presents early steps towards this goal and makes a brief review about motor NPs and Functional Electrical Stimulation (FES) principles and most common devices used to aid the ankle functioning during the gait cycle. It also shows a current sources analysis done in this framework, in order to choose the best one for this intended application.

  20. The effect of additional equilibrium stress functions on the three-node hybrid-mixed curved beam element

    International Nuclear Information System (INIS)

    Kim, Jin Gon; Park, Yong Kuk

    2008-01-01

    To develop an effective hybrid-mixed element, it is extremely critical as to how to assume the stress field. This research article demonstrates the effect of additional equilibrium stress functions to enhance the numerical performance of the locking-free three-node hybrid-mixed curved beam element, proposed in Saleeb and Chang's previous work. It is exceedingly complicated or even infeasible to determine the stress functions to satisfy fully both the equilibrium conditions and suppression of kinematic deformation modes in the three-node hybrid-mixed formulation. Accordingly, the additional stress functions to satisfy partially or fully equilibrium conditions are incorporated in this study. Several numerical examples for static and dynamic problems confirm that the newly proposed element with these additional stress functions is highly effective regardless of the slenderness ratio and curvature of arches in static and dynamic analyses

  1. Research of a hybrid undulator

    International Nuclear Information System (INIS)

    Ma Youwu; Wu Bing; Liu Bo

    1995-12-01

    A 1.5 m tapered hybrid undulator has been designed and built for mid-infrared free electron laser experiments at CIAE. The undulator utilizes the REC-steel hybrid configuration. The magnetic gap and magnetic field taper can be continuously adjusted. The rms error of the peak field is less than 0.53%. The electron trajectory deviation is around 0.03 mm. The design of undulator, sorting of magnets in hybrid undulator using simulated annealing technique, the motion of electron beam in the ideal and measured magnetic field, magnetic field measurement technique and magnetic field adjustment are described. (6 refs., 10 figs., 1 tab)

  2. Density-functional theory for f-electron systems. The α-γ phase transition in cerium

    International Nuclear Information System (INIS)

    Casadei, Marco

    2013-01-01

    Rare earths are technologically important and scientifically highly interesting elements. The description of the volume collapse exhibited by some rare earth metals poses a great challenge to density-functional theory (DFT) since local/semi-local functionals (LDA/GGA) only partially capture the associated phase transitions. In this work this problem is approached by treating all electrons at the same quantum mechanical level, using both hybrid functionals (e.g. PBE0 and HSE06) and exact-exchange plus correlation in the random-phase approximation (EX+cRPA). The performance of recently developed beyond RPA schemes is also assessed. The isostructural α-γ phase transition in cerium is the most studied. The exact exchange contribution in PBE0 and HSE06 is crucial to produce two distinct solutions that can be associated with the α and γ phases. The two solutions emerge in bulk as well as in cluster calculations. Most notable is their presence in the cerium dimer. However, quantitative agreement with the extrapolated phase diagram requires EX+cRPA. So far the EX+cRPA correction can only be applied to cerium clusters and not to the bulk. A cluster of 19 atoms cut from the fcc crystal structure (the same that characterizes the α and γ phases) was therefore determined as representative. (EX+cRPA) rate at PBE0 for Ce 19 provides good agreement with the extrapolated transition pressure to zero temperature. We predict that a pressure induced phase transition should exist at or close to zero. A finite temperature phase diagram can be drawn in reasonable agreement with experiment by adding entropic effects. The cerium neighbors are also studied: lanthanum, which has no f electrons, praseodymium, with three f electrons and a volume collapse, and neodymium, with four f electrons and no volume collapse. Multiple solutions are also present for these f electron elements, confirming the importance of exact-exchange for f electron systems.

  3. Multi-functional quantum router using hybrid opto-electromechanics

    Science.gov (United States)

    Ma, Peng-Cheng; Yan, Lei-Lei; Chen, Gui-Bin; Li, Xiao-Wei; Liu, Shu-Jing; Zhan, You-Bang

    2018-03-01

    Quantum routers engineered with multiple frequency bands play a key role in quantum networks. We propose an experimentally accessible scheme for a multi-functional quantum router, using photon-phonon conversion in a hybrid opto-electromechanical system. Our proposed device functions as a bidirectional, tunable multi-channel quantum router, and demonstrates the possibility to route single optical photons bidirectionally and simultaneously to three different output ports, by adjusting the microwave power. Further, the device also behaves as an interswitching unit for microwave and optical photons, yielding probabilistic routing of microwave (optical) signals to optical (microwave) outports. With respect to potential application, we verify the insignificant influence from vacuum and thermal noises in the performance of the router under cryogenic conditions.

  4. Functional Abstraction of Stochastic Hybrid Systems

    NARCIS (Netherlands)

    Bujorianu, L.M.; Blom, Henk A.P.; Hermanns, H.

    2006-01-01

    The verification problem for stochastic hybrid systems is quite difficult. One method to verify these systems is stochastic reachability analysis. Concepts of abstractions for stochastic hybrid systems are needed to ease the stochastic reachability analysis. In this paper, we set up different ways

  5. A-centers in silicon studied with hybrid density functional theory

    KAUST Repository

    Wang, Hao; Chroneos, Alexander; Londos, C. A.; Schwingenschlö gl, Udo; Sgourou, E. N.

    2013-01-01

    Density functional theory employing hybrid functional is used to gain fundamental insight into the interaction of vacancies with oxygen interstitials to form defects known as A-centers in silicon. We calculate the formation energy of the defect with respect to the Fermi energy for all possible charge states. It is found that the neutral and doubly negatively charged A-centers dominate. The findings are analyzed in terms of the density of states and discussed in view of previous experimental and theoretical studies.

  6. A-centers in silicon studied with hybrid density functional theory

    KAUST Repository

    Wang, Hao

    2013-07-29

    Density functional theory employing hybrid functional is used to gain fundamental insight into the interaction of vacancies with oxygen interstitials to form defects known as A-centers in silicon. We calculate the formation energy of the defect with respect to the Fermi energy for all possible charge states. It is found that the neutral and doubly negatively charged A-centers dominate. The findings are analyzed in terms of the density of states and discussed in view of previous experimental and theoretical studies.

  7. Learning Methods for Radial Basis Functions Networks

    Czech Academy of Sciences Publication Activity Database

    Neruda, Roman; Kudová, Petra

    2005-01-01

    Roč. 21, - (2005), s. 1131-1142 ISSN 0167-739X R&D Projects: GA ČR GP201/03/P163; GA ČR GA201/02/0428 Institutional research plan: CEZ:AV0Z10300504 Keywords : radial basis function networks * hybrid supervised learning * genetic algorithms * benchmarking Subject RIV: BA - General Mathematics Impact factor: 0.555, year: 2005

  8. A Dynamic Multistage Hybrid Swarm Intelligence Optimization Algorithm for Function Optimization

    Directory of Open Access Journals (Sweden)

    Daqing Wu

    2012-01-01

    Full Text Available A novel dynamic multistage hybrid swarm intelligence optimization algorithm is introduced, which is abbreviated as DM-PSO-ABC. The DM-PSO-ABC combined the exploration capabilities of the dynamic multiswarm particle swarm optimizer (PSO and the stochastic exploitation of the cooperative artificial bee colony algorithm (CABC for solving the function optimization. In the proposed hybrid algorithm, the whole process is divided into three stages. In the first stage, a dynamic multiswarm PSO is constructed to maintain the population diversity. In the second stage, the parallel, positive feedback of CABC was implemented in each small swarm. In the third stage, we make use of the particle swarm optimization global model, which has a faster convergence speed to enhance the global convergence in solving the whole problem. To verify the effectiveness and efficiency of the proposed hybrid algorithm, various scale benchmark problems are tested to demonstrate the potential of the proposed multistage hybrid swarm intelligence optimization algorithm. The results show that DM-PSO-ABC is better in the search precision, and convergence property and has strong ability to escape from the local suboptima when compared with several other peer algorithms.

  9. Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization

    DEFF Research Database (Denmark)

    Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond

    2009-01-01

    into reduction of algebra from quaternion to complex or real. For hybrid GGAs with noncollinear spin magnetization we derive a new computationally advantageous equation for the full second variational derivatives of such exchange-correlation functionals. We apply our implementation to calculations on the ns2...... → ns1np1 excitation energies in the Zn, Cd, and Hg atoms (n = 4-6) and (vertical) excitation energies of UO2+ 2 ; and we test the performance of various functionals by comparison with experimental data (group 12 atoms) or higher-level computational results (UO2+2 ). The results indicate...

  10. Enzymatic functionalization of cork surface with antimicrobial hybrid biopolymer/silver nanoparticles.

    Science.gov (United States)

    Francesko, Antonio; Blandón, Lucas; Vázquez, Mario; Petkova, Petya; Morató, Jordi; Pfeifer, Annett; Heinze, Thomas; Mendoza, Ernest; Tzanov, Tzanko

    2015-05-13

    Laccase-assisted assembling of hybrid biopolymer-silver nanoparticles and cork matrices into an antimicrobial material with potential for water remediation is herein described. Amino-functional biopolymers were first used as doping agents to stabilize concentrated colloidal dispersions of silver nanoparticles (AgNP), additionally providing the particles with functionalities for covalent immobilization onto cork to impart a durable antibacterial effect. The solvent-free AgNP synthesis by chemical reduction was carried out in the presence of chitosan (CS) or 6-deoxy-6-(ω-aminoethyl) aminocellulose (AC), leading to simultaneous AgNP biofunctionalization. This approach resulted in concentrated hybrid NP dispersion stable to aggregation and with hydrodynamic radius of particles of about 250 nm. Moreover, laccase enabled coupling between the phenolic groups in cork and amino moieties in the biopolymer-doped AgNP for permanent modification of the material. The antibacterial efficiency of the functionalized cork matrices, aimed as adsorbents for wastewater treatment, was evaluated against Escherichia coli and Staphylococcus aureus during 5 days in conditions mimicking those in constructed wetlands. Both intrinsically antimicrobial CS and AC contributed to the bactericidal effect of the enzymatically grafted on cork AgNP. In contrast, unmodified AgNP were easily washed off from the material, confirming that the biopolymers potentiated a durable antibacterial functionalization of the cork matrices.

  11. Synthesis, crystal structure determination, thermal and magnetic properties of the new Cu{sub 0.73}Ni{sub 0.27}(HSeO{sub 3}){sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Hentech, I., E-mail: hentechimen@yahoo.fr [Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax, BP 1171, Université de Sfax, 3000 (Tunisia); CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France); Zehani, K. [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France); Kabadou, A.; Ben Salah, A.; Loukil, M. [Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax, BP 1171, Université de Sfax, 3000 (Tunisia); Bessais, L. [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France)

    2017-01-15

    A novel three-dimensional Cu{sub 0.73}Ni{sub 0.27}(HSeO{sub 3}){sub 2} compound was prepared from an aqueous solution. This compound crystallizes in the monoclinic system with P2{sub 1}/n space group and with the following cell parameters: a=6.4379(3) Å; b=7.3555(3) Å; c=5.7522(3) Å; β=93.4341(1)°; V=271.90(2) Å{sup 3} and Z=2. The reported material has been structurally characterized by X-ray powder diffraction and confirmed by scanning electron microscope and energy dispersive spectroscopy (MEB/EDS) analysis. The copper/nickel atom is surrounded by an octahedron coordination of oxygen atoms from sex hydrogenoselenites anions. The presence of (HSeO{sub 3}){sup −} has been further confirmed by IR spectroscopy and this compound exhibits a phase transition at 356 K, this transition has been detected by differential scanning calorimetry and TG-DTA measurement. The magnetic property of this material was determined. The ferromagnetic ordering is further confirmed by the magnetic field dependence of the magnetization (Hysteresis loop) at 10 K. The substitution of Cu by Ni induces a ferro-paramagnetic transition at T=31 K. Field cooled (FC) and Zero field cooled (ZFC) magnetization measurements under an applied field of 100 Oe in the temperature range of 10–300 K were performed. These measurements have been resulted the blocking temperature (T{sub B}) at around 25 K. - Highlights: • A novel three-dimensional Cu{sub 0.73}Ni{sub 0.27}(HSeO{sub 3}){sub 2} compound was prepared from an aqueous solution. • Magnetic measurements reveal the occurrence of weak ferromagnetism at low temperature for this compound. • The substitution of Cu by Ni induces a ferro-paramagnetic transition at T=31 K.

  12. Hybrid artificial bee colony algorithm for parameter optimization of five-parameter bidirectional reflectance distribution function model.

    Science.gov (United States)

    Wang, Qianqian; Zhao, Jing; Gong, Yong; Hao, Qun; Peng, Zhong

    2017-11-20

    A hybrid artificial bee colony (ABC) algorithm inspired by the best-so-far solution and bacterial chemotaxis was introduced to optimize the parameters of the five-parameter bidirectional reflectance distribution function (BRDF) model. To verify the performance of the hybrid ABC algorithm, we measured BRDF of three kinds of samples and simulated the undetermined parameters of the five-parameter BRDF model using the hybrid ABC algorithm and the genetic algorithm, respectively. The experimental results demonstrate that the hybrid ABC algorithm outperforms the genetic algorithm in convergence speed, accuracy, and time efficiency under the same conditions.

  13. Thermochemical Storage of Middle Temperature Wasted Heat by Functionalized C/Mg(OH2 Hybrid Materials

    Directory of Open Access Journals (Sweden)

    Emanuela Mastronardo

    2017-01-01

    Full Text Available For the thermochemical performance implementation of Mg(OH2 as a heat storage medium, several hybrid materials have been investigated. For this study, high-performance hybrid materials have been developed by exploiting the authors’ previous findings. Expanded graphite (EG/carbon nanotubes (CNTs-Mg(OH2 hybrid materials have been prepared through Mg(OH2 deposition-precipitation over functionalized, i.e., oxidized, or un-functionalized EG or CNTs. The heat storage performances of the carbon-based hybrid materials have been investigated through a laboratory-scale experimental simulation of the heat storage/release cycles, carried out by a thermogravimetric apparatus. This study offers a critical evaluation of the thermochemical performances of developed materials through their comparison in terms of heat storage and output capacities per mass and volume unit. It was demonstrated that both EG and CNTs improves the thermochemical performances of the storage medium in terms of reaction rate and conversion with respect to pure Mg(OH2. With functionalized EG/CNTs-Mg(OH2, (i the potential heat storage and output capacities per mass unit of Mg(OH2 have been completely exploited; and (ii higher heat storage and output capacities per volume unit were obtained. That means, for technological applications, as smaller volume at equal stored/released heat.

  14. HSE investigation of leukaemia and other cancers in the children of male workers at Sellafield

    International Nuclear Information System (INIS)

    1994-01-01

    This report presents two findings of the U.K. Health and Safety Executive study group responsible for examining the conclusions of the Gardner Report that ''the raised incidence of leukaemia particularly, and non-Hodgkin's lymphoma, among children near Sellafield was associated with paternal employment and recorded external dose of whole body penetrating radiation during work at the plant before conception''. The HSE report is divided into three:- the Case-only study and the Radiation Dose study, concerned with the 11 case fathers who had worked at Sellafield. The third part, the Case-control study, is an epidemiological study which seeks to identify all cancer cases diagnosed before the age of 25, where the children concerned had been born in West Cumbria to fathers who were Sellafield employees. The search included the whole country from January 1980 to September 1989. (UK)

  15. Hybrid inorganic-organic adsorbents Part 1: Synthesis and characterization of mesoporous zirconium titanate frameworks containing coordinating organic functionalities.

    Science.gov (United States)

    Griffith, Christopher S; De Los Reyes, Massey; Scales, Nicholas; Hanna, John V; Luca, Vittorio

    2010-12-01

    A series of functional hybrid inorganic-organic adsorbent materials have been prepared through postsynthetic grafting of mesoporous zirconium titanate xerogel powders using a range of synthesized and commercial mono-, bis-, and tris-phosphonic acids, many of which have never before been investigated for the preparation of hybrid phases. The hybrid materials have been characterized using thermogravimetric analysis, diffuse reflectance infrared (DRIFT) and 31P MAS NMR spectroscopic techniques and their adsorption properties studied using a 153Gd radiotracer. The highest level of surface functionalization (molecules/nm2) was observed for methylphosphonic acid (∼3 molecules/nm2). The level of functionalization decreased with an increase in the number of potential surface coordinating groups of the phosphonic acids. Spectral decomposition of the DRIFT and 31P MAS NMR spectra showed that each of the phosphonic acid molecules coordinated strongly to the metal oxide surface but that for the 1,1-bis-phosphonic acids and tris-phosphonic acids the coordination was highly variable resulting in a proportion of free or loosely coordinated phosphonic acid groups. Functionalization of a porous mixed metal oxide framework with the tris-methylenephosphonic acid (ATMP-ZrTi-0.33) resulted in a hybrid with the highest affinity for 153Gd3+ in nitric acid solutions across a wide range of acid concentrations. The ATMP-ZrTi-0.33 hybrid material extracted 153Gd3+ with a Kd value of 1×10(4) in 0.01 M HNO3 far exceeding that of the other hybrid phases. The unfunctionalized mesoporous mixed metal oxide had negligible affinity for Gd3+ (KdATMP-ZrTi-0.33 hybrid phase for Gd3+ has been determined to be about 0.005 mmol/g in 0.01 M HNO3. This behavior and that of the other hybrid phases suggests that the surface-bound ATMP ligand functions as a chelating ligand toward 153Gd3+ under these acidic conditions.

  16. Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures

    International Nuclear Information System (INIS)

    Lee, Hyewon; Cheong, S.W.; Kim, Bog G.

    2015-01-01

    We have studied the properties of SnO 6 octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO 6 containing perovskites. We also have expended the hybrid density functional calculation to the ASnO 3 /A'SnO 3 system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO 6 containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO 3 for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO 6 octahedrons are plotted as polyhedron. (b) Band gap of ASnO 3 as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO 3 /A'SnO 3 superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO 3 , [001] ordered superlattices, and [111] ordered superlattices of ASnO 3 /A'SnO 3 as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO 3 and ASnO 3 /A'SnO 3 . • The band gap of ASnO 3 using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap

  17. Functionalized hybrid nanofibers to mimic native ECM for tissue engineering applications

    International Nuclear Information System (INIS)

    Karuppuswamy, Priyadharsini; Venugopal, Jayarama Reddy; Navaneethan, Balchandar; Laiva, Ashang Luwang; Sridhar, Sreepathy; Ramakrishna, Seeram

    2014-01-01

    Highlights: • Functionalized hybrid polymer mats fabricated for tissue engineering. • Hybrid polymer mats showed high surface area, high porosity and good wettability. • Incorporation of natural polymers modified the properties of nanofiber mats more biologically favorable for biomedical applications. - Abstract: Nanotechnology being one of the most promising technologies today shows an extremely huge potential in the field of tissue engineering to mimic the porous topography of natural extracellular matrix (ECM). Natural polymers are incorporated into the synthetic polymers to fabricate functionalized hybrid nanofibrous scaffolds, which improve cell and tissue compatibility. The present study identified the biopolymers – aloe vera, silk fibroin and curcumin incorporated into polycaprolactone (PCL) as suitable substrates for tissue engineering. Different combinations of PCL with natural polymers – PCL/aloe vera, PCL/silk fibroin, PCL/aloe vera/silk fibroin, PCL/aloe vera/silk fibroin/curcumin were electrospun into nanofibrous scaffolds. The fabricated two dimensional nanofibrous scaffolds showed high surface area, appropriate mechanical properties, hydrophilicity and porosity, required for the regeneration of diseased tissues. The nanofibrous scaffolds were characterized by Scanning electron microscope (SEM), porometry, Instron tensile tester, VCA optima contact angle measurement and FTIR to analyze the fiber diameter and morphology, porosity and pore size distribution, mechanical strength, wettability, chemical bonds and functional groups, respectively. The average fiber diameter of obtained fibers ranged from 250 nm to 350 nm and the tensile strength of PCL scaffolds at 4.49 MPa increased upto 8.3 MPa for PCL/silk fibroin scaffolds. Hydrophobicity of PCL decreased with the incorporation of natural polymers, especially for PCL/aloe vera scaffolds. The properties of as-spun nanofiber scaffolds showed their potential as promising scaffold materials in

  18. Functionalized hybrid nanofibers to mimic native ECM for tissue engineering applications

    Energy Technology Data Exchange (ETDEWEB)

    Karuppuswamy, Priyadharsini [Center for Nanofibers and Nanotechnology, Nanoscience and Nanotechnology Initiative, Faculty of Engineering, National University of Singapore, Singapore (Singapore); Department Physics and Nanotechnology, SRM University, Kattankulathur, Chennai (India); Department of Engineering and System Science, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Venugopal, Jayarama Reddy, E-mail: nnijrv@nus.edu.sg [Center for Nanofibers and Nanotechnology, Nanoscience and Nanotechnology Initiative, Faculty of Engineering, National University of Singapore, Singapore (Singapore); Navaneethan, Balchandar [Center for Nanofibers and Nanotechnology, Nanoscience and Nanotechnology Initiative, Faculty of Engineering, National University of Singapore, Singapore (Singapore); Department Physics and Nanotechnology, SRM University, Kattankulathur, Chennai (India); Laiva, Ashang Luwang; Sridhar, Sreepathy; Ramakrishna, Seeram [Center for Nanofibers and Nanotechnology, Nanoscience and Nanotechnology Initiative, Faculty of Engineering, National University of Singapore, Singapore (Singapore)

    2014-12-15

    Highlights: • Functionalized hybrid polymer mats fabricated for tissue engineering. • Hybrid polymer mats showed high surface area, high porosity and good wettability. • Incorporation of natural polymers modified the properties of nanofiber mats more biologically favorable for biomedical applications. - Abstract: Nanotechnology being one of the most promising technologies today shows an extremely huge potential in the field of tissue engineering to mimic the porous topography of natural extracellular matrix (ECM). Natural polymers are incorporated into the synthetic polymers to fabricate functionalized hybrid nanofibrous scaffolds, which improve cell and tissue compatibility. The present study identified the biopolymers – aloe vera, silk fibroin and curcumin incorporated into polycaprolactone (PCL) as suitable substrates for tissue engineering. Different combinations of PCL with natural polymers – PCL/aloe vera, PCL/silk fibroin, PCL/aloe vera/silk fibroin, PCL/aloe vera/silk fibroin/curcumin were electrospun into nanofibrous scaffolds. The fabricated two dimensional nanofibrous scaffolds showed high surface area, appropriate mechanical properties, hydrophilicity and porosity, required for the regeneration of diseased tissues. The nanofibrous scaffolds were characterized by Scanning electron microscope (SEM), porometry, Instron tensile tester, VCA optima contact angle measurement and FTIR to analyze the fiber diameter and morphology, porosity and pore size distribution, mechanical strength, wettability, chemical bonds and functional groups, respectively. The average fiber diameter of obtained fibers ranged from 250 nm to 350 nm and the tensile strength of PCL scaffolds at 4.49 MPa increased upto 8.3 MPa for PCL/silk fibroin scaffolds. Hydrophobicity of PCL decreased with the incorporation of natural polymers, especially for PCL/aloe vera scaffolds. The properties of as-spun nanofiber scaffolds showed their potential as promising scaffold materials in

  19. Genome-wide mouse mutagenesis reveals CD45-mediated T cell function as critical in protective immunity to HSV-1.

    Directory of Open Access Journals (Sweden)

    Grégory Caignard

    2013-09-01

    Full Text Available Herpes simplex encephalitis (HSE is a lethal neurological disease resulting from infection with Herpes Simplex Virus 1 (HSV-1. Loss-of-function mutations in the UNC93B1, TLR3, TRIF, TRAF3, and TBK1 genes have been associated with a human genetic predisposition to HSE, demonstrating the UNC93B-TLR3-type I IFN pathway as critical in protective immunity to HSV-1. However, the TLR3, UNC93B1, and TRIF mutations exhibit incomplete penetrance and represent only a minority of HSE cases, perhaps reflecting the effects of additional host genetic factors. In order to identify new host genes, proteins and signaling pathways involved in HSV-1 and HSE susceptibility, we have implemented the first genome-wide mutagenesis screen in an in vivo HSV-1 infectious model. One pedigree (named P43 segregated a susceptible trait with a fully penetrant phenotype. Genetic mapping and whole exome sequencing led to the identification of the causative nonsense mutation L3X in the Receptor-type tyrosine-protein phosphatase C gene (Ptprc(L3X, which encodes for the tyrosine phosphatase CD45. Expression of MCP1, IL-6, MMP3, MMP8, and the ICP4 viral gene were significantly increased in the brain stems of infected Ptprc(L3X mice accounting for hyper-inflammation and pathological damages caused by viral replication. Ptprc(L3X mutation drastically affects the early stages of thymocytes development but also the final stage of B cell maturation. Transfer of total splenocytes from heterozygous littermates into Ptprc(L3X mice resulted in a complete HSV-1 protective effect. Furthermore, T cells were the only cell population to fully restore resistance to HSV-1 in the mutants, an effect that required both the CD4⁺ and CD8⁺ T cells and could be attributed to function of CD4⁺ T helper 1 (Th1 cells in CD8⁺ T cell recruitment to the site of infection. Altogether, these results revealed the CD45-mediated T cell function as potentially critical for infection and viral spread to the

  20. Immobilization of carbon nanotubes on functionalized graphene film grown by chemical vapor deposition and characterization of the hybrid material

    Directory of Open Access Journals (Sweden)

    Prashanta Dhoj Adhikari

    2014-01-01

    Full Text Available We report the surface functionalization of graphene films grown by chemical vapor deposition and fabrication of a hybrid material combining multi-walled carbon nanotubes and graphene (CNT–G. Amine-terminated self-assembled monolayers were prepared on graphene by the UV-modification of oxidized groups introduced onto the film surface. Amine-termination led to effective interaction with functionalized CNTs to assemble a CNT–G hybrid through covalent bonding. Characterization clearly showed no defects of the graphene film after the immobilization reaction with CNT. In addition, the hybrid graphene material revealed a distinctive CNT–G structure and p–n type electrical properties. The introduction of functional groups on the graphene film surface and fabrication of CNT–G hybrids with the present technique could provide an efficient, novel route to device fabrication.

  1. Major difference in visible-light photocatalytic features between perfect and self-defective Ta3N5 materials: A screened coulomb hybrid dft investigation

    KAUST Repository

    Harb, Moussab

    2014-09-11

    Relevant properties to visible-light overall water splitting reactions of perfect and self-defective bulk Ta3N5 semiconductor photocatalysts are investigated using accurate first-principles quantum calculations on the basis of density functional theory (DFT, including the perturbation theory DFPT) within the screened coulomb hybrid (HSE06) exchange-correlation formalism. Among the various explored self-defective structures, a strong stabilization is obtained for the configuration displaying a direct interaction between the created N- and Ta-vacancies. In the lowest-energy structure, each of the three created Ta-vacancies and the five created N-vacancies is found to be in aggregated disposition, leading to the formation of cages into the lattice. Although the calculated structural, electronic, and optical properties of the two materials are found to be very similar and in good agreement with available experimental works, their photocatalytic features for visible-light overall water splitting reactions show completely different behaviors. On the basis of calculated band edge positions relative to water redox potentials, the perfect Ta3N5 (calculated band gap of 2.2 eV) is predicted by HSE06 to be a good candidate only for H+ reduction while the self-defective Ta3N5 (calculated band gap of 2.0 eV) reveals suitable band positions for both water oxidation and H+ reduction similar to the experimental data reported on Ta3N5 powders. Its ability to reduce H+ is predicted to be lower than the perfect one. However, the strongly localized electronic characters of the valence band (VB) and conduction band (CB) edge states of the self-defective material only on the N 2p and Ta 5d orbitals surrounding the aggregated N- and Ta-vacancies are expected to strongly limit the probability of photogenerated carrier mobility through its crystal structure.

  2. First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs2Sn X 6 ( X = Cl, Br, I)

    International Nuclear Information System (INIS)

    Huang Hai-Ming; Jiang Zhen-Yi; Luo Shi-Jun

    2017-01-01

    The mechanical properties, thermal properties, electronic structures, and optical properties of the defect perovskites Cs 2 Sn X 6 ( X = Cl, Br, I) were investigated by first-principles calculation using PBE and HSE06 hybrid functional. The optic band gaps based on HSE06 are 3.83 eV for Cs 2 SnCl 6 , 2.36 eV for Cs 2 SnBr 6 , and 0.92 eV for Cs 2 SnI 6 , which agree with the experimental results. The Cs 2 SnCl 6 , Cs 2 SnBr 6 , and Cs 2 SnI 6 are mechanically stable and they are all anisotropic and ductile in nature. Electronic structures calculations show that the conduction band consists mainly of hybridization between the halogen p orbitals and Sn 5s orbitals, whereas the valence band is composed of the halogen p orbitals. Optic properties indicate that these three compounds exhibit good optical absorption in the ultraviolet region, and the absorption spectra red shift with the increase in the number of halogen atoms. The defect perovskites are good candidates for probing the lead-free and high power conversion efficiency of solar cells. (paper)

  3. UV-Vis optoelectronic properties of α-SnWO4: A comparative experimental and density functional theory based study

    KAUST Repository

    Ziani, Ahmed; Harb, Moussab; Noureldine, Dalal; Takanabe, Kazuhiro

    2015-01-01

    and density functional perturbation theory using the HSE06 functional. The α-SnWO4 material shows an indirect bandgap of 1.52 eV with high absorption coefficient in the visible-light range (>2 × 105 cm−1). The results show relatively high dielectric constant

  4. Preliminary Safety and Risk HSE Assessment. Application to the Potential Locations of a CO2 Geological Storage Pilot

    International Nuclear Information System (INIS)

    Recreo, F.; Eguilior, S.; Ruiz, C.; Lomba, L.; Hurtado, A.

    2015-01-01

    The location of a site safe and able to sequester CO2 for long periods of time is essential to gain public acceptance. This requires a long-term safety assessment developed in a robust and reliable framework. Site selection is the first step and requires specific research. This paper describes the application of the Selection and Classification Method of Geological Formations (SCF) developed to assess the potential of geological formations to CO2 storage. This assessment is based in the analysis of risks to Health, Safety and Environment (HSE) derived from potential CO2 leakage. Comparisons of the results obtained from a number of potential sites can help to select the best candidate for CO2 injection. The potential impact will be related to three key potential features of CO2 geological storage: the potential of the target geological formation for long term CO2 containment; the potential for secondary containment on containment failure of the target formation; and the site's potential to mitigate and/or disperse CO2 leakage if the primary and secondary containments fail. The methodology assesses each of these three characteristics through an analysis and assessment of properties of certain attributes of them. Uncertainty will remain as an input and output value of the methodology due to the usual lack of data in most site selection processes. The global uncertainty reports on the trust on the knowledge of the site characteristics. Therefore, the methodology enables comparing sites taking into account both the HSE risk expectation and the estimation of the quality of knowledge concerning such risk. The objective is to contribute to the selection of potential sites for a CO2 injection pilot plant in the Iberian Peninsula from the perspective of Safety and Risk Analysis.

  5. Hybride textuelle Strukturen und hybride textuelle Einheiten. Ein Beitrag zur Theorie der Wörterbuchform

    Directory of Open Access Journals (Sweden)

    Herbert Ernst Wiegand

    2011-10-01

    Textsegmentklassen aufweisen (vgl. die Stichwörter.

    Stichwörter: ANGABERELATION, ELEMENTENHETEROGENE TRÄGERMENGE, FUNKTIONALER ANGABEZUSATZ, FUNKTIONAL-POSITIONALE SEGMENTATION, HIERARCHISCHE ARCHITEKTONISCH ANGEREICHERTE ARTIKELMIKROSTRUKTUR, HIERARCHISCHE HYBRIDE ANGABENKONSTITUENTENSTRUKTUR MIT GLOSSATBEDINGTER TEILSTRUKTUR, HIERARCHISCHE HYBRIDE ANGABENSTRUKTUR, HIERARCHISCHE HYBRIDE ARTIKELKONSTITUENTENSTRUKTUR, HIERARCHISCHE HYBRIDE ARTIKELMIKROSTRUKTUR, HIERARCHISCHE HYBRIDE EXHAUSTIVE ANGABENSTRUKTUR, HIERARCHISCHE HYBRIDE GLOSSATBEDINGTE ANGABESTRUKTUR, HIERARCHISCHE HYBRIDE FLACHE DOPPELGLOSSATBEDINGTE ANGABESTRUKTUR, HIERARCHISCHE HYBRIDE MINIMIERTE GLOSSATBEDINGTE ANGABESTRUKTUR, HIERARCHISCHE HYBRIDE TEXTKONSTITUENTENSTRUKTUR, HIERARCHISCHE HYBRIDE TIEFE DOPPELGLOSSATBEDINGTE ANGABESTRUKTUR, HIERARCHISCHE REINE TEXTKONSTITUENTENSTRUKTUR, HYBRIDE VERWEISKENNZEICHNUNG, NICHTFUNKTIONALE-POSITIONALE SEGMENTATION, ORDNUNGSRELATION, SEGMENTATIVE ISOLIERUNG, VERTIKALE ANGABEARCHITEKTUR

     

    ABSTRACT: Hybrid textual structures and hybrid textual units. A contribution to the theory of dictionary structures. In this contribution, the formation, presentation and performance of hybrid textual structures that display accessible entries are discussed by using examples from dictionary articles. The features of hybrid textual units are also explained. A dictionary article in a printed dictionary always displays both a hierarchical pure and a hierarchical hybrid text constituent structure, when it contains at least one functional item addition, e.g. an upward- or downward- or an internally-expanded one. Because functional item additions are text segments with an item function but without text constituent status, they are enabled by means of non-functional segmentation, so that both functional and non-functional text segments prevail. During the formation of structures they then enter the structure-carrying set so that the structurecarrying set of all hybrid

  6. G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

    KAUST Repository

    Wang, H.; Chroneos, A.; Londos, C. A.; Sgourou, E. N.; Schwingenschlö gl, Udo

    2014-01-01

    Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (Ci) and substitutional (Cs) atoms forming the CiCs defect known as G

  7. Density Functional Theory Calculation of the Band Alignment of (101̅0) In(x)Ga(1-x)N/Water Interfaces.

    Science.gov (United States)

    Meng, Andrew C; Cheng, Jun; Sprik, Michiel

    2016-03-03

    Conduction band edge (CBE) and valence band edge (VBE) positions of InxGa1-xN photoelectrodes were computed using density functional theory methods. The band edges of fully solvated GaN and InN model systems were aligned with respect to the standard hydrogen electrode using a molecular dynamics hydrogen electrode scheme applied earlier to TiO2/water interfaces. Similar to the findings for TiO2, we found that the Purdew-Burke-Ernzerhof (PBE) functional gives a VBE potential which is too negative by 1 V. This cathodic bias is largely corrected by application of the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional containing a fraction of Hartree-Fock exchange. The effect of a change of composition was investigated using simplified model systems consisting of vacuum slabs covered on both sides by one monolayer of H2O. The CBE was found to vary linearly with In content. The VBE, in comparison, is much less sensitive to composition. The data show that the band edges straddle the hydrogen and oxygen evolution potentials for In fractions less than 47%. The band gap was found to exceed 2 eV for an In fraction less than 54%.

  8. A role of nanotube dangling pyrrole and oxygen functions in the electrochemical synthesis of polypyrrole/MWCNTs hybrid materials

    International Nuclear Information System (INIS)

    Krukiewicz, Katarzyna; Herman, Artur P.; Turczyn, Roman; Szymańska, Katarzyna; Koziol, Krzysztof K.K.; Boncel, Sławomir; Zak, Jerzy K.

    2014-01-01

    Highlights: • The effect of MWCNT functionalization on properties of PPy composites was explained. • The behavior of pristine, pyrrole-modified and oxidized MWCNT was explained. • Functionalization of MWCNT improved their dispersibility and processability. • Different mechanisms of (f-)MWCNT incorporation into PPy composites were explained. • Orientation of growing PPy chains was tailored through the addition of (f-)MWCNT. - Abstract: The effect of the functionalization of multi-walled carbon nanotubes (MWCNTs) on the process of electrochemical co-deposition of MWCNTs and polypyrrole (PPy), as well as the morphology of obtained composites have been demonstrated. As the nanotube components of the hybrids, three types of MWCNT were used, namely c-CVD derived (pristine) MWCNTs, their oxidized counterparts MWCNT-Ox and pyrrole-modified MWCNT-Py. The stability of pristine and functionalized MWCNTs (f-MWCNT) dispersions in tetrahydrofuran and water was studied together with the description of the process of formation PPy/(f-)MWCNT hybrid materials via electrochemical co-deposition. The structural and morphological properties of the hybrids were characterized by Raman spectroscopy, scanning electron microscopy and atomic force microscopy revealing substantial differences among hybrid materials in their surface morphology and the influence of MWCNT functionalization on the orientation of growing PPy chains

  9. A role of nanotube dangling pyrrole and oxygen functions in the electrochemical synthesis of polypyrrole/MWCNTs hybrid materials

    Energy Technology Data Exchange (ETDEWEB)

    Krukiewicz, Katarzyna, E-mail: katarzyna.krukiewicz@polsl.pl [Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Strzody 9, 44-100 Gliwice (Poland); Herman, Artur P., E-mail: artur.herman@polsl.pl [Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Silesian University of Technology, Krzywoustego 4, Gliwice 44-100 (Poland); Turczyn, Roman, E-mail: roman.turczyn@polsl.pl [Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Strzody 9, 44-100 Gliwice (Poland); Szymańska, Katarzyna, E-mail: katarzyna.szymanska@polsl.pl [Department of Chemical and Process Engineering, Silesian University of Technology, Strzody 7, 44-100 Gliwice (Poland); Koziol, Krzysztof K.K., E-mail: kk292@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Boncel, Sławomir, E-mail: slawomir.boncel@polsl.pl [Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Silesian University of Technology, Krzywoustego 4, Gliwice 44-100 (Poland); Zak, Jerzy K., E-mail: jerzy.zak@polsl.pl [Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Strzody 9, 44-100 Gliwice (Poland)

    2014-10-30

    Highlights: • The effect of MWCNT functionalization on properties of PPy composites was explained. • The behavior of pristine, pyrrole-modified and oxidized MWCNT was explained. • Functionalization of MWCNT improved their dispersibility and processability. • Different mechanisms of (f-)MWCNT incorporation into PPy composites were explained. • Orientation of growing PPy chains was tailored through the addition of (f-)MWCNT. - Abstract: The effect of the functionalization of multi-walled carbon nanotubes (MWCNTs) on the process of electrochemical co-deposition of MWCNTs and polypyrrole (PPy), as well as the morphology of obtained composites have been demonstrated. As the nanotube components of the hybrids, three types of MWCNT were used, namely c-CVD derived (pristine) MWCNTs, their oxidized counterparts MWCNT-Ox and pyrrole-modified MWCNT-Py. The stability of pristine and functionalized MWCNTs (f-MWCNT) dispersions in tetrahydrofuran and water was studied together with the description of the process of formation PPy/(f-)MWCNT hybrid materials via electrochemical co-deposition. The structural and morphological properties of the hybrids were characterized by Raman spectroscopy, scanning electron microscopy and atomic force microscopy revealing substantial differences among hybrid materials in their surface morphology and the influence of MWCNT functionalization on the orientation of growing PPy chains.

  10. Principle, function, experiences, hybrid chilled ceilings; Prinzip, Funktion, Erfahrungen. Hybrid-Kuehldecken

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, Uwe W. [Hochschule Luzern (Switzerland). Technik und Architektur

    2010-12-15

    Hybrid chilled ceilings combine a radiation chilled ceiling with thermal activations of a concrete ceiling. The activation permits the utilization of alternative and/or small cold generators for the efficient night cooling. The traditional chilled ceiling grants a speedy reaction to load variations as well as a reduction of the reverberation periods. In addition, the combination supplies a draught-free insertion of air. Beside established solutions, MWH Barcol-Air (Staefa, Switzerland) also offers project-specific hybrid chilled ceilings.

  11. The resilient hybrid fiber sensor network with self-healing function

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Shibo, E-mail: Shibo-Xu@tju.edu.cn; Liu, Tiegen; Ge, Chunfeng; Chen, Qinnan; Zhang, Hongxia [College of Precision Instrument and Opto-electronics Engineering, Tianjin University, Tianjin 300072 (China); Key Laboratory of Opto-electronics Information Technology (Tianjin University), Ministry of Education, Tianjin 300072 (China)

    2015-03-15

    This paper presents a novel resilient fiber sensor network (FSN) with multi-ring architecture, which could interconnect various kinds of fiber sensors responsible for more than one measurands. We explain how the intelligent control system provides sensors with self-healing function meanwhile sensors are working properly, besides each fiber in FSN is under real-time monitoring. We explain the software process and emergency mechanism to respond failures or other circumstances. To improve the efficiency in the use of limited spectrum resources in some situations, we have two different structures to distribute the light sources rationally. Then, we propose a hybrid sensor working in FSN which is a combination of a distributed sensor and a FBG (Fiber Bragg Grating) array fused in a common fiber sensing temperature and vibrations simultaneously with neglectable crosstalk to each other. By making a failure to a working fiber in experiment, the feasibility and effectiveness of the network with a hybrid sensor has been demonstrated, hybrid sensors could not only work as designed but also survive from destructive failures with the help of resilient network and smart and quick self-healing actions. The network has improved the viability of the fiber sensors and diversity of measurands.

  12. The resilient hybrid fiber sensor network with self-healing function

    Science.gov (United States)

    Xu, Shibo; Liu, Tiegen; Ge, Chunfeng; Chen, Qinnan; Zhang, Hongxia

    2015-03-01

    This paper presents a novel resilient fiber sensor network (FSN) with multi-ring architecture, which could interconnect various kinds of fiber sensors responsible for more than one measurands. We explain how the intelligent control system provides sensors with self-healing function meanwhile sensors are working properly, besides each fiber in FSN is under real-time monitoring. We explain the software process and emergency mechanism to respond failures or other circumstances. To improve the efficiency in the use of limited spectrum resources in some situations, we have two different structures to distribute the light sources rationally. Then, we propose a hybrid sensor working in FSN which is a combination of a distributed sensor and a FBG (Fiber Bragg Grating) array fused in a common fiber sensing temperature and vibrations simultaneously with neglectable crosstalk to each other. By making a failure to a working fiber in experiment, the feasibility and effectiveness of the network with a hybrid sensor has been demonstrated, hybrid sensors could not only work as designed but also survive from destructive failures with the help of resilient network and smart and quick self-healing actions. The network has improved the viability of the fiber sensors and diversity of measurands.

  13. The resilient hybrid fiber sensor network with self-healing function

    International Nuclear Information System (INIS)

    Xu, Shibo; Liu, Tiegen; Ge, Chunfeng; Chen, Qinnan; Zhang, Hongxia

    2015-01-01

    This paper presents a novel resilient fiber sensor network (FSN) with multi-ring architecture, which could interconnect various kinds of fiber sensors responsible for more than one measurands. We explain how the intelligent control system provides sensors with self-healing function meanwhile sensors are working properly, besides each fiber in FSN is under real-time monitoring. We explain the software process and emergency mechanism to respond failures or other circumstances. To improve the efficiency in the use of limited spectrum resources in some situations, we have two different structures to distribute the light sources rationally. Then, we propose a hybrid sensor working in FSN which is a combination of a distributed sensor and a FBG (Fiber Bragg Grating) array fused in a common fiber sensing temperature and vibrations simultaneously with neglectable crosstalk to each other. By making a failure to a working fiber in experiment, the feasibility and effectiveness of the network with a hybrid sensor has been demonstrated, hybrid sensors could not only work as designed but also survive from destructive failures with the help of resilient network and smart and quick self-healing actions. The network has improved the viability of the fiber sensors and diversity of measurands

  14. Hybrid functional band gap calculation of SnO{sub 6} containing perovskites and their derived structures

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hyewon [Department of Physics, Pusan National University, Pusan 609-735, Republic of South Korea (Korea, Republic of); Cheong, S.W. [Rutgers Center for Emergent Materials and Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854 (United States); Kim, Bog G., E-mail: boggikim@pusan.ac.kr [Department of Physics, Pusan National University, Pusan 609-735, Republic of South Korea (Korea, Republic of)

    2015-08-15

    We have studied the properties of SnO{sub 6} octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO{sub 6} containing perovskites. We also have expended the hybrid density functional calculation to the ASnO{sub 3}/A'SnO{sub 3} system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO{sub 6} containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO{sub 3} for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO{sub 6} octahedrons are plotted as polyhedron. (b) Band gap of ASnO{sub 3} as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO{sub 3}/A'SnO{sub 3} superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO{sub 3}, [001] ordered superlattices, and [111] ordered superlattices of ASnO{sub 3}/A'SnO{sub 3} as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO{sub 3} and ASnO{sub 3}/A'SnO{sub 3}. • The band gap of ASnO{sub 3} using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap.

  15. Hybrid local piezoelectric and conductive functions for high performance airborne sound absorption

    Science.gov (United States)

    Rahimabady, Mojtaba; Statharas, Eleftherios Christos; Yao, Kui; Sharifzadeh Mirshekarloo, Meysam; Chen, Shuting; Tay, Francis Eng Hock

    2017-12-01

    A concept of hybrid local piezoelectric and electrical conductive functions for improving airborne sound absorption is proposed and demonstrated in composite foam made of porous polar polyvinylidene fluoride (PVDF) mixed with conductive single-walled carbon nanotube (SWCNT). According to our hybrid material function design, the local piezoelectric effect in the PVDF matrix with the polar structure and the electrical resistive loss of SWCNT enhanced sound energy conversion to electrical energy and subsequently to thermal energy, respectively, in addition to the other known sound absorption mechanisms in a porous material. It is found that the overall energy conversion and hence the sound absorption performance are maximized when the concentration of the SWCNT is around the conductivity percolation threshold. For the optimal composition of PVDF/5 wt. % SWCNT, a sound reduction coefficient of larger than 0.58 has been obtained, with a high sound absorption coefficient higher than 50% at 600 Hz, showing their great values for passive noise mitigation even at a low frequency.

  16. Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals.

    Science.gov (United States)

    Zaffran, Jeremie; Caspary Toroker, Maytal

    2016-08-09

    NiOOH has recently been used to catalyze water oxidation by way of electrochemical water splitting. Few experimental data are available to rationalize the successful catalytic capability of NiOOH. Thus, theory has a distinctive role for studying its properties. However, the unique layered structure of NiOOH is associated with the presence of essential dispersion forces within the lattice. Hence, the choice of an appropriate exchange-correlation functional within Density Functional Theory (DFT) is not straightforward. In this work, we will show that standard DFT is sufficient to evaluate the geometry, but DFT+U and hybrid functionals are required to calculate the oxidation states. Notably, the benefit of DFT with van der Waals correction is marginal. Furthermore, only hybrid functionals succeed in opening a bandgap, and such methods are necessary to study NiOOH electronic structure. In this work, we expect to give guidelines to theoreticians dealing with this material and to present a rational approach in the choice of the DFT method of calculation.

  17. A density functional theory based approach for predicting melting points of ionic liquids.

    Science.gov (United States)

    Chen, Lihua; Bryantsev, Vyacheslav S

    2017-02-01

    Accurate prediction of melting points of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low melting points and broadening their utilization in a wider temperature range. In this work, we present an ab initio approach to calculate melting points of ILs with known crystal structures and illustrate its application for a series of 11 ILs containing imidazolium/pyrrolidinium cations and halide/polyatomic fluoro-containing anions. The melting point is determined as a temperature at which the Gibbs free energy of fusion is zero. The Gibbs free energy of fusion can be expressed through the use of the Born-Fajans-Haber cycle via the lattice free energy of forming a solid IL from gaseous phase ions and the sum of the solvation free energies of ions comprising IL. Dispersion-corrected density functional theory (DFT) involving (semi)local (PBE-D3) and hybrid exchange-correlation (HSE06-D3) functionals is applied to estimate the lattice enthalpy, entropy, and free energy. The ions solvation free energies are calculated with the SMD-generic-IL solvation model at the M06-2X/6-31+G(d) level of theory under standard conditions. The melting points of ILs computed with the HSE06-D3 functional are in good agreement with the experimental data, with a mean absolute error of 30.5 K and a mean relative error of 8.5%. The model is capable of accurately reproducing the trends in melting points upon variation of alkyl substituents in organic cations and replacement one anion by another. The results verify that the lattice energies of ILs containing polyatomic fluoro-containing anions can be approximated reasonably well using the volume-based thermodynamic approach. However, there is no correlation of the computed lattice energies with molecular volume for ILs containing halide anions. Moreover, entropies of solid ILs follow two different linear relationships with molecular volume for halides and polyatomic fluoro

  18. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

    2016-06-21

    We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results.

  19. Investigation of iron spin crossover pressure in Fe-bearing MgO using hybrid functional

    Science.gov (United States)

    Cheng, Ya; Wang, Xianlong; Zhang, Jie; Yang, Kaishuai; Zhang, Chuanguo; Zeng, Zhi; Lin, Haiqin

    2018-04-01

    Pressure-induced spin crossover behaviors of Fe-bearing MgO were widely investigated by using an LDA  +  U functional for describing the strongly correlated Fe–O bonding. Moreover, the simulated spin crossover pressures depend on the applied U values, which are sensitive to environments and parameters. In this work, the spin crossover pressures of (Mg1‑x ,Fe x )O are investigated by using the hybrid functional with a uniform parameter. Our results indicate that the spin crossover pressures increase with increasing iron concentration. For example, the spin crossover pressure of (Mg0.03125,Fe0.96875)O and FeO was 56 GPa and 127 GPa, respectively. The calculated crossover pressures agreed well with the experimental observations. Therefore, the hybrid functional should be an effective method for describing the pressure-induced spin crossover behaviors in transition metal oxides.

  20. Mechanical characterization of hybrid and functionally-graded aluminum open-cell foams with nanocrystalline-copper coatings

    Science.gov (United States)

    Sun, Yi

    Cellular/foam materials found in nature such as bone, wood, and bamboo are usually functionally graded by having a non-uniform density distribution and inhomogenous composition that optimizes their global mechanical performance. Inspired by such naturally engineered products, the current study was conducted towards the development of functionally graded hybrid metal foams (FGHMF) with electrodeposited (ED) nanocrystalline coatings. First, the deformation and failure mechanisms of aluminum/copper (Al/Cu) hybrid foams were investigated using finite element analyses at different scales. The micro-scale behavior was studied based on single ligament models discretized using continuum elements and the macro-scale behavior was investigated using beam-element based finite element models of representative unit volumes consisting of multiple foam cells. With a detailed constitutive material behavior and material failure considered for both the aluminum ligament and the nano-copper coating, the numerical models were able to capture the unique behavior of Al/Cu hybrid foams, such as the typically observed sudden load drop after yielding. The numerical models indicate that such load drop is caused by the fracture of foam ligaments initiated from the rupture of the ED nano-copper coating due to its low ductility. This failure mode jeopardizes the global energy absorption capacity of hybrid foams, especially when a thick coating is applied. With the purpose of enhancing the performance of Al/Cu hybrid foams, an annealing process, which increased the ductility of the nanocrystalline copper coating by causing recovery, recrystallination and grain growth, was introduced in the manufacturing of Al/Cu hybrid foams. Quasi-static experimental results indicate that when a proper amount of annealing is applied, the ductility of the ED copper can be effectively improved and the compressive and tensile behavior of Al/Cu hybrid foams can be significantly enhanced, including better energy

  1. 03 Wessels 03.pmd

    African Journals Online (AJOL)

    Tienie01

    12 Jun 2006 ... benadering definieer. Maria Edgeworth (1767-1849) het byvoorbeeld na 'n realistiese uitbeelding van haar samelewing gestreef en word as 'n belangrike invloed op beide Sir Walter Scott se historiese werke en Jane Austen se sosiale romans beskou. (Albei skrywers het haar bewonder en. 03 Wessels 03.

  2. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections

    Energy Technology Data Exchange (ETDEWEB)

    Chai, Jeng-Da; Head-Gordon, Martin

    2008-06-14

    We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functionals [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] to include empirical atom-atom dispersion corrections. The resulting functional, {omega}B97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, {omega}B97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics, it performs noticeably better. Relative to our previous functionals, such as {omega}B97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

  3. Cardiac hybrid imaging

    Energy Technology Data Exchange (ETDEWEB)

    Gaemperli, Oliver [University Hospital Zurich, Cardiac Imaging, Zurich (Switzerland); University Hospital Zurich, Nuclear Cardiology, Cardiovascular Center, Zurich (Switzerland); Kaufmann, Philipp A. [University Hospital Zurich, Cardiac Imaging, Zurich (Switzerland); Alkadhi, Hatem [University Hospital Zurich, Institute of Diagnostic and Interventional Radiology, Zurich (Switzerland)

    2014-05-15

    Hybrid cardiac single photon emission computed tomography (SPECT)/CT imaging allows combined assessment of anatomical and functional aspects of cardiac disease. In coronary artery disease (CAD), hybrid SPECT/CT imaging allows detection of coronary artery stenosis and myocardial perfusion abnormalities. The clinical value of hybrid imaging has been documented in several subsets of patients. In selected groups of patients, hybrid imaging improves the diagnostic accuracy to detect CAD compared to the single imaging techniques. Additionally, this approach facilitates functional interrogation of coronary stenoses and guidance with regard to revascularization procedures. Moreover, the anatomical information obtained from CT coronary angiography or coronary artery calcium scores (CACS) adds prognostic information over perfusion data from SPECT. The use of cardiac hybrid imaging has been favoured by the dissemination of dedicated hybrid systems and the release of dedicated image fusion software, which allow simple patient throughput for hybrid SPECT/CT studies. Further technological improvements such as more efficient detector technology to allow for low-radiation protocols, ultra-fast image acquisition and improved low-noise image reconstruction algorithms will be instrumental to further promote hybrid SPECT/CT in research and clinical practice. (orig.)

  4. Development of functional beverages from blends of Hibiscus sabdariffa extract and selected fruit juices for optimal antioxidant properties.

    Science.gov (United States)

    Ogundele, Oluwatoyin M A; Awolu, Olugbenga O; Badejo, Adebanjo A; Nwachukwu, Ifeanyi D; Fagbemi, Tayo N

    2016-09-01

    The demand for functional foods and drinks with health benefit is on the increase. The synergistic effect from mixing two or more of such drinks cannot be overemphasized. This study was carried out to formulate and investigate the effects of blends of two or more of pineapple, orange juices, carrot, and Hibiscus sabdariffa extracts (HSE) on the antioxidant properties of the juice formulations in order to obtain a combination with optimal antioxidant properties. Experimental design was carried out using optimal mixture model of response surface methodology which generated twenty experimental runs with antioxidant properties as the responses. The DPPH (1,1-diphenyl-2-picrylhydrazyl) and ABTS [2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid)] radical scavenging abilities, ferric reducing antioxidant potential (FRAP), vitamin C, total phenolics, and total carotenoids contents of the formulations were evaluated as a test of antioxidant property. In all the mixtures, formulations having HSE as part of the mixture showed the highest antioxidant potential. The statistical analyzes, however, showed that the formulations containing pineapple, carrot, orange, and HSE of 40.00, 16.49, 17.20, and 26.30%, respectively, produced optimum antioxidant potential and was shown to be acceptable to a research laboratory guidance panel, thus making them viable ingredients for the production of functional beverages possessing important antioxidant properties with potential health benefits.

  5. Organic-inorganic hybrid foams with diatomite addition: Effect on functional properties

    Science.gov (United States)

    Verdolotti, L.; D'Auria, M.; Lavorgna, M.; Vollaro, P.; Iannace, S.; Capasso, I.; Galzerano, B.; Caputo, D.; Liguori, B.

    2016-05-01

    Organic-inorganic hybrid foams were prepared by using metakaolin, diatomite as a partial (or total) replacement of metakaolin, as matrix, silicon and whipped protein as pore forming. The foamed systems were hardened at defined temperature and time and then characterized by mechanical point of view through compression tests and by functional point of view through fire reaction and acoustic tests. The experimental findings highlighted that the replacement of diatomite in the formulation affected the morphological structure of the foams and consequently their mechanical properties. In particular, the consolidation mechanism in the diatomite based-hybrid foams changed from geopolymerization to a silicate polycondensation mechanism. Therefore, mechanical performances enhanced with increasing of the diatomite content. Fire reaction tests, such as non-combustibility and cone calorimeter tests, showed positive thermal inertia of samples regardless of the content of diatomite.

  6. Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations

    KAUST Repository

    Harb, Moussab; Masih, Dilshad; Ould-Chikh, Samy; Sautet, Philippe; Basset, Jean-Marie; Takanabe, Kazuhiro

    2013-01-01

    the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red

  7. Functionally graded scaffolds for the engineering of interface tissues using hybrid twin screw extrusion/electrospinning technology

    Science.gov (United States)

    Erisken, Cevat

    Tissue engineering is the application of the principles of engineering and life sciences for the development of biological alternatives for improvement or regeneration of native tissues. Native tissues are complex structures with functions and properties changing spatially and temporally, and engineering of such structures requires functionally graded scaffolds with composition and properties changing systematically along various directions. Utilization of a new hybrid technology integrating the controlled feeding, compounding, dispersion, deaeration, and pressurization capabilities of extrusion process with electrospinning allows incorporation of liquids and solid particles/nanoparticles into polymeric fibers/nanofibers for fabrication of functionally graded non-woven meshes to be used as scaffolds in engineering of tissues. The capabilities of the hybrid technology were demonstrated with a series of scaffold fabrication and cell culturing studies along with characterization of biomechanical properties. In the first study, the hybrid technology was employed to generate concentration gradations of beta-tricalcium phosphate (beta-TCP) nanoparticles in a polycaprolactone (PCL) binder, between two surfaces of nanofibrous scaffolds. These scaffolds were seeded with pre-osteoblastic cell line (MC3T3-E1) to attempt to engineer cartilage-bone interface, and after four weeks, the tissue constructs revealed formation of continuous gradations in extracellular matrix akin to cartilage-bone interface in terms of distributions of mineral concentrations and biomechanical properties. In a second demonstration of the hybrid technology, graded differentiation of stem cells was attempted by using insulin, a known stimulator of chondrogenic differentiation, and beta-glycerol phosphate (beta-GP), for mineralization. Concentrations of insulin and beta-GP in PCL were controlled to monotonically increase and decrease, respectively, along the length of scaffolds, which were then seeded

  8. Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.

    Science.gov (United States)

    Phillips, Jordan J; Peralta, Juan E

    2012-09-11

    Semilocal functionals generally yield poor magnetic exchange couplings for transition-metal complexes, typically overpredicting in magnitude the experimental values. Here we show that semilocal functionals evaluated nonself-consistently on densities from hybrid functionals can yield magnetic exchange couplings that are greatly improved with respect to their self-consistent semilocal values. Furthermore, when semilocal functionals are evaluated nonself-consistently on densities from a "half-and-half" hybrid, their errors with respect to experimental values can actually be lower than those from self-consistent calculations with standard hybrid functionals such as PBEh or TPSSh. This illustrates that despite their notoriously poor performance for exchange couplings, for many systems semilocal functionals are capable of delivering accurate relative energies for magnetic states provided that their electron delocalization error is corrected. However, while self-consistent calculations with hybrids uniformly improve results for all complexes, evaluating nonself-consistently with semilocal functionals does not give a balanced improvement for both ferro- and antiferromagnetically coupled complexes, indicating that there is more at play with the overestimation problem than simply the delocalization error. Additionally, we show that for some systems the conventional wisdom of choice of exchange functional mattering more than correlation does not hold. This combined with results from the nonself-consistent calculations provide insight on clarifying the relative roles of exchange, correlation, and delocalization in calculating magnetic exchange coupling parameters in Kohn-Sham Density Functional Theory.

  9. Communication: Hole localization in Al-doped quartz SiO{sub 2} within ab initio hybrid-functional DFT

    Energy Technology Data Exchange (ETDEWEB)

    Gerosa, Matteo [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Di Valentin, Cristiana; Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milan (Italy); Bottani, Carlo Enrico, E-mail: carlo.bottani@polimi.it [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Center for Nano Science and Technology @Polimi, Istituto Italiano di Tecnologia, via Pascoli 70/3, 20133 Milano (Italy); Onida, Giovanni [Dipartimento di Fisica dell’ Universita’ degli Studi di Milano and European Theoretical Spectroscopy Facility (ETSF), Via Celoria 16, 20133 Milan (Italy)

    2015-09-21

    We investigate the long-standing problem of hole localization at the Al impurity in quartz SiO{sub 2}, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained ab initio, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determinant for properly capturing the hole localization, this problem constitutes a prototypical benchmark for the accuracy of the method, allowing one to assess to what extent self-interaction effects are avoided. We obtain good results in terms of description of the charge localization and structural distortion around the Al center, improving with respect to the more popular B3LYP hybrid-functional approach. We also discuss the accuracy of computed hyperfine parameters, by comparison with previous calculations based on other self-interaction-free methods, as well as experimental values. We discuss and rationalize the limitations of our approach in computing defect-related excitation energies in low-dielectric-constant insulators.

  10. VV and VO2 defects in silicon studied with hybrid density functional theory

    KAUST Repository

    Christopoulos, Stavros Richard G

    2014-12-07

    The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.

  11. A Novel Shape-Free Plane Quadratic Polygonal Hybrid Stress-Function Element

    Directory of Open Access Journals (Sweden)

    Pei-Lei Zhou

    2015-01-01

    Full Text Available A novel plane quadratic shape-free hybrid stress-function (HS-F polygonal element is developed by employing the principle of minimum complementary energy and the fundamental analytical solutions of the Airy stress function. Without construction of displacement interpolation function, the formulations of the new model are much simpler than those of the displacement-based polygonal elements and can be degenerated into triangular or quadrilateral elements directly. In particular, it is quite insensitive to various mesh distortions and even can keep precision when element shape is concave. Furthermore, the element does not show any spurious zero energy modes. Numerical examples show the excellent performance of the new element, denoted by HSF-AP-19β, in both displacement and stress solutions.

  12. Hybrid2 - The hybrid power system simulation model

    Energy Technology Data Exchange (ETDEWEB)

    Baring-Gould, E.I.; Green, H.J.; Dijk, V.A.P. van [National Renewable Energy Lab., Golden, CO (United States); Manwell, J.F. [Univ. of Massachusetts, Amherst, MA (United States)

    1996-12-31

    There is a large-scale need and desire for energy in remote communities, especially in the developing world; however the lack of a user friendly, flexible performance prediction model for hybrid power systems incorporating renewables hindered the analysis of hybrids as options to conventional solutions. A user friendly model was needed with the versatility to simulate the many system locations, widely varying hardware configurations, and differing control options for potential hybrid power systems. To meet these ends, researchers from the National Renewable Energy Laboratory (NREL) and the University of Massachusetts (UMass) developed the Hybrid2 software. This paper provides an overview of the capabilities, features, and functionality of the Hybrid2 code, discusses its validation and future plans. Model availability and technical support provided to Hybrid2 users are also discussed. 12 refs., 3 figs., 4 tabs.

  13. Controlling the Morphology and Efficiency of Hybrid ZnO : Polythiophene Solar Cells Via Side Chain Functionalization

    NARCIS (Netherlands)

    Oosterhout, Stefan D.; Koster, L. Jan Anton; van Bavel, Svetlana S.; Loos, Joachim; Stenzel, Ole; Thiedmann, Ralf; Schmidt, Volker; Campo, Bert; Cleij, Thomas J.; Lutzen, Laurence; Vanderzande, Dirk; Wienk, Martijn M.; Janssen, Rene A. J.

    2011-01-01

    The efficiency of polymer - metal oxide hybrid solar cells depends critically on the intimacy of mixing of the two semiconductors. The effect of side chain functionalization on the morphology and performance of conjugated polymer:ZnO solar cells is investigated. Using an ester-functionalized side

  14. Optimum Dispatch of Hybrid Solar Thermal (HSTP Electric Power Plant Using Non-Smooth Cost Function and Emission Function for IEEE-30 Bus System

    Directory of Open Access Journals (Sweden)

    Saroj Kumar Dash

    2016-07-01

    Full Text Available The basic objective of economic load dispatch (ELD is to optimize the total fuel cost of hybrid solar thermal electric power plant (HSTP. In ELD problems the cost function for each generator has been approximated by a single quadratic cost equation. As cost of coal increases, it becomes even more important have a good model for the production cost of each generator for the solar thermal hybrid system. A more accurate formulation is obtained for the ELD problem by expressing the generation cost function as a piece wise quadratic cost function. However, the solution methods for ELD problem with piece wise quadratic cost function requires much complicated algorithms such as the hierarchical structure approach along with evolutionary computations (ECs. A test system comprising of 10 units with 29 different fuel [7] cost equations is considered in this paper. The applied genetic algorithm method will provide optimal solution for the given load demand.

  15. Electrochemical and anticorrosion behaviors of hybrid functionalized graphite nano-platelets/tripolyphosphate in epoxy-coated carbon steel

    International Nuclear Information System (INIS)

    Mohammadi, Somayeh; Shariatpanahi, Homeira; Taromi, Faramarz Afshar; Neshati, Jaber

    2016-01-01

    Highlights: • FGNP was combined with TPP to obtain a hybrid nano-particle. • TEM image showed uniform distribution of the hybrid nanoparticles in epoxy coating. • FGNP is a substrate for linking of TPP anions by hydrogen bonding. • FGNP as an accelerator, provides rapid iron phosphate passive film formation. • The hybrid nano-particle can provide long-term corrosion protection. - Abstract: Functionalized graphite nano-platelets (FGNP) were combined with tripolyphosphate (TPP) to gain a hybrid nano-particle (FGNP-TPP) with homogenous dispersion in epoxy, resulting in an excellent anti-corrosion coating for carbon steel substrate. Characterization analyses of the hybrid nano-particle were performed by FT-IR, SEM, XRD and TEM. TPP was linked to FGNP nano-particles by hydrogen bondings. Different epoxy coatings formulated with 1 wt.% of FGNP, FGNP-TPP and TPP were evaluated. Electrochemical investigations, salt spray and pull-off tests showed that the hybrid nano-particle can provide long-term corrosion protection compared to FGNP and TPP due to synergistic effect between FGNP as an accelerator and TPP as a corrosion inhibitor to produce a uniform and stable iron-phosphate passive film with high surface coverage.

  16. Electrochemical and anticorrosion behaviors of hybrid functionalized graphite nano-platelets/tripolyphosphate in epoxy-coated carbon steel

    Energy Technology Data Exchange (ETDEWEB)

    Mohammadi, Somayeh, E-mail: somaye.mohammadi32@aut.ac.ir [Department of Chemistry, Amirkabir University of Technology, Tehran (Iran, Islamic Republic of); Shariatpanahi, Homeira [Corrosion Department, Research Institute of Petroleum Industry (RIPI), P.O. Box 18745-4163, Tehran (Iran, Islamic Republic of); Taromi, Faramarz Afshar [Department of Polymer Engineering, Amirkabir University of Technology, Tehran (Iran, Islamic Republic of); Neshati, Jaber [Corrosion Department, Research Institute of Petroleum Industry (RIPI), P.O. Box 18745-4163, Tehran (Iran, Islamic Republic of)

    2016-08-15

    Highlights: • FGNP was combined with TPP to obtain a hybrid nano-particle. • TEM image showed uniform distribution of the hybrid nanoparticles in epoxy coating. • FGNP is a substrate for linking of TPP anions by hydrogen bonding. • FGNP as an accelerator, provides rapid iron phosphate passive film formation. • The hybrid nano-particle can provide long-term corrosion protection. - Abstract: Functionalized graphite nano-platelets (FGNP) were combined with tripolyphosphate (TPP) to gain a hybrid nano-particle (FGNP-TPP) with homogenous dispersion in epoxy, resulting in an excellent anti-corrosion coating for carbon steel substrate. Characterization analyses of the hybrid nano-particle were performed by FT-IR, SEM, XRD and TEM. TPP was linked to FGNP nano-particles by hydrogen bondings. Different epoxy coatings formulated with 1 wt.% of FGNP, FGNP-TPP and TPP were evaluated. Electrochemical investigations, salt spray and pull-off tests showed that the hybrid nano-particle can provide long-term corrosion protection compared to FGNP and TPP due to synergistic effect between FGNP as an accelerator and TPP as a corrosion inhibitor to produce a uniform and stable iron-phosphate passive film with high surface coverage.

  17. Controlling the morphology and efficiency of hybrid ZnO: Polythiophene solar cells via side chain functionalization

    NARCIS (Netherlands)

    Oosterhout, S.D.; Koster, L.J.A.; Bavel, van S.S.; Loos, J.; Stenzel, O.; Thiedmann, R.; Schmidt, V.; Campo, B.J.; Cleij, T.J.; Lutzen, L.; Vanderzande, D.J.M.; Wienk, M.M.; Janssen, R.A.J.

    2011-01-01

    The efficiency of polymer – metal oxide hybrid solar cells depends critically on the intimacy of mixing of the two semiconductors. The effect of side chain functionalization on the morphology and performance of conjugated polymer:ZnO solar cells is investigated. Using an ester-functionalized side

  18. Screening and ranking framework (SRF) for geologic CO2 storagesite selection on the basis of HSE risk

    Energy Technology Data Exchange (ETDEWEB)

    Oldenburg, Curtis M.

    2006-11-27

    A screening and ranking framework (SRF) has been developedto evaluate potential geologic carbon dioxide (CO2) storage sites on thebasis of health, safety, and environmental (HSE) risk arising from CO2leakage. The approach is based on the assumption that CO2 leakage risk isdependent on three basic characteristics of a geologic CO2 storage site:(1) the potential for primary containment by the target formation; (2)the potential for secondary containment if the primary formation leaks;and (3) the potential for attenuation and dispersion of leaking CO2 ifthe primary formation leaks and secondary containment fails. Theframework is implemented in a spreadsheet in which users enter numericalscores representing expert opinions or published information along withestimates of uncertainty. Applications to three sites in Californiademonstrate the approach. Refinements and extensions are possible throughthe use of more detailed data or model results in place of propertyproxies.

  19. Hybrid brain-computer interfaces and hybrid neuroprostheses for restoration of upper limb functions in individuals with high-level spinal cord injury.

    Science.gov (United States)

    Rohm, Martin; Schneiders, Matthias; Müller, Constantin; Kreilinger, Alex; Kaiser, Vera; Müller-Putz, Gernot R; Rupp, Rüdiger

    2013-10-01

    The bilateral loss of the grasp function associated with a lesion of the cervical spinal cord severely limits the affected individuals' ability to live independently and return to gainful employment after sustaining a spinal cord injury (SCI). Any improvement in lost or limited grasp function is highly desirable. With current neuroprostheses, relevant improvements can be achieved in end users with preserved shoulder and elbow, but missing hand function. The aim of this single case study is to show that (1) with the support of hybrid neuroprostheses combining functional electrical stimulation (FES) with orthoses, restoration of hand, finger and elbow function is possible in users with high-level SCI and (2) shared control principles can be effectively used to allow for a brain-computer interface (BCI) control, even if only moderate BCI performance is achieved after extensive training. The individual in this study is a right-handed 41-year-old man who sustained a traumatic SCI in 2009 and has a complete motor and sensory lesion at the level of C4. He is unable to generate functionally relevant movements of the elbow, hand and fingers on either side. He underwent extensive FES training (30-45min, 2-3 times per week for 6 months) and motor imagery (MI) BCI training (415 runs in 43 sessions over 12 months). To meet individual needs, the system was designed in a modular fashion including an intelligent control approach encompassing two input modalities, namely an MI-BCI and shoulder movements. After one year of training, the end user's MI-BCI performance ranged from 50% to 93% (average: 70.5%). The performance of the hybrid system was evaluated with different functional assessments. The user was able to transfer objects of the grasp-and-release-test and he succeeded in eating a pretzel stick, signing a document and eating an ice cream cone, which he was unable to do without the system. This proof-of-concept study has demonstrated that with the support of hybrid FES

  20. Metal-insulator transition at the LaAlO3/SrTiO3 interface revisited: A hybrid functional study

    KAUST Repository

    Cossu, Fabrizio

    2013-07-17

    We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid functional to determine the electronic structure. This approach offers the distinct advantage of accessing both the metallic and insulating multilayers on a parameter-free equal footing. As compared to calculations based on semilocal GGA functionals, our hybrid functional calculations lead to a considerably increased band gap for the insulating systems. The details of the electronic structure show substantial deviations from those obtained by GGA calculations. This casts severe doubts on all previous results based on semilocal functionals. In particular, corrections using rigid band shifts (“scissors operator”) cannot lead to valid results.

  1. Synthesis and photophysical properties of pyrene-functionalized nano-SiO{sub 2} hybrids in solutions and doped-PMMA thin films

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Wen-Jie; He, Wen-Li; Yu, Hong-Yu [Department of Chemistry, Fudan University, 220 Handan Road, Shanghai 200433 (China); Huang, Hong-Xiang [State Key Laboratory of Molecular Engineering of Polymers, Fudan University, 220 Handan Road, Shanghai 200433 (China); Chen, Meng [Department of Chemistry, Fudan University, 220 Handan Road, Shanghai 200433 (China); Qian, Dong-Jin, E-mail: djqian@fudan.edu.cn [Department of Chemistry, Fudan University, 220 Handan Road, Shanghai 200433 (China)

    2017-01-15

    Luminescent pyrene-functionalized nano-SiO{sub 2} (nano-SiO{sub 2}Pyr) hybrids were synthesized and characterized using thermogravimetry, infrared, UV–vis absorption and, X-ray photoelectron spectroscopy, as well as field emission transmission electron microscopy (FETEM). The organic substituents immobilized on the nano-SiO{sub 2}Pyr hybrids accounted for approximately 10% of the total weight. Polyethylene glycol 200 (PEG200) was found to be the most suitable solvent to suspend the nano-SiO{sub 2}Pyr hybrids compared to other commonly used organic solvents. FETEM images indicated an average SiO{sub 2} nanoparticle diameter of approximately 12 nm and a 1- to 2-nm thick organic species functionalization layer. Several emission peaks were recorded at wavelengths of 380–580 nm and were designated as emissions arising from either the monomer or excimer of the pyrene substituents. Excimer formation was concentration and solvent polarity dependent, with higher concentrations and a stronger solvent polarity benefiting excimer formation. Further, nano-SiO{sub 2}Pyr hybrids were doped in poly(methyl methacrylate) (PMMA) thin films; fluorescence spectra indicated that the excimer could be formed almost exclusively from neighboring nano-SiO{sub 2}Pyr hybrids. Time-resolved fluorescence decays revealed that the emission lifetimes of nano-SiO{sub 2}Pyr monomers and excimers were approximately 190 ns and 65–100 ns in the PEG200 solution, respectively, which was shortened to 0.45 ns to tens of ns in doped PMMA thin films, depending on the nano-hybrid concentration. Thus, the present study not only provides a method to prepare luminescent nano-materials but also a route to investigate excimer formation in solutions and thin films. - Highlights: • Luminescent pyrene-functionalized nano-SiO{sub 2}Pyr hybrids were prepared. • A 1- to 2- nm thick organic functionalization layer on nano-SiO{sub 2} was observed. • Formation of pyrene excimer was concentration and solvent

  2. Electronic structure properties of UO2 as a Mott insulator

    Science.gov (United States)

    Sheykhi, Samira; Payami, Mahmoud

    2018-06-01

    In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

  3. Brain PET and functional MRI: why simultaneously using hybrid PET/MR systems?

    Science.gov (United States)

    Cecchin, Diego; Palombit, Alessandro; Castellaro, Marco; Silvestri, Erica; Bui, Franco; Barthel, Henryk; Sabri, Osama; Corbetta, Maurizio; Bertoldo, Alessandra

    2017-12-01

    In the last 20 years growing attention has been devoted to multimodal imaging. The recent literature is rich of clinical and research studies that have been performed using different imaging modalities on both separate and integrated positron emission tomography (PET) and magnetic resonance (MR) scanners. However, today, hybrid PET/MR systems measure signals related to brain structure, metabolism, neurochemistry, perfusion, and neuronal activity simultaneously, i.e. in the same physiological conditions. A frequently raised question at meeting and symposia is: "Do we really need a hybrid PET/MR system? Are there any advantages over acquiring sequential and separate PET and MR scans?" The present paper is an attempt to answer these questions specifically in relation to PET combined with functional magnetic resonance imaging (fMRI) and arterial spin labeling. We searched (last update: June 2017) the databases PubMed, PMC, Google Scholar and Medline. We also included additional studies if they were cited in the selected articles. No language restriction was applied to the search, but the reviewed articles were all in English. Among all the retrieved articles, we selected only those performed using a hybrid PET/MR system. We found a total of 17 papers that were selected and discussed in three main groups according to the main radiopharmaceutical used: 18F-fluorodeoxyglucose (18F-FDG) (N.=8), 15O-water (15O-H2O) (N.=3) and neuroreceptors (N.=6). Concerning studies using 18F-FDG, simultaneous PET/fMRI revealed that global aspects of functional organization (e.g. graph properties of functional connections) are partially associated with energy consumption. There are remarkable spatial and functional similarities across modalities, but also discrepant findings. More work is needed on this point. There are only a handful of papers comparing blood flow measurements with PET 15O-H2O and MR arterial spin label (ASL) measures, and they show significant regional CBF differences

  4. Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

    Science.gov (United States)

    Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

    2018-02-01

    The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

  5. Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.

    Science.gov (United States)

    Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor; Brena, Barbara

    2017-07-28

    We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

  6. Synthesis and electrical characterization of low-temperature thermal-cured epoxy resin/functionalized silica hybrid-thin films for application as gate dielectrics

    Energy Technology Data Exchange (ETDEWEB)

    Na, Moonkyong, E-mail: nmk@keri.re.kr [HVDC Research Division, Korea Electrotechnology Research Institute, Changwon, 642-120 (Korea, Republic of); System on Chip Chemical Process Research Center, Department of Chemical Engineering, Pohang University of Science and Technology (POSTECH), Pohang, 790-784 (Korea, Republic of); Kang, Young Taec [Creative and Fundamental Research Division, Korea Electrotechnology Research Institute, Changwon, 642-120 (Korea, Republic of); Department of Polymer Science and Engineering, Pusan National University, Busan, 609-735 (Korea, Republic of); Kim, Sang Cheol [HVDC Research Division, Korea Electrotechnology Research Institute, Changwon, 642-120 (Korea, Republic of); Kim, Eun Dong [Creative and Fundamental Research Division, Korea Electrotechnology Research Institute, Changwon, 642-120 (Korea, Republic of)

    2013-07-31

    Thermal-cured hybrid materials were synthesized from homogenous hybrid sols of epoxy resins and organoalkoxysilane-functionalized silica. The chemical structures of raw materials and obtained hybrid materials were characterized using Fourier transform infrared spectroscopy. The thermal resistance of the hybrids was enhanced by hybridization. The interaction between epoxy matrix and the silica particles, which caused hydrogen bonding and van der Waals force was strengthened by organoalkoxysilane. The degradation temperature of the hybrids was improved by approximately 30 °C over that of the parent epoxy material. The hybrid materials were formed into uniformly coated thin films of about 50 nm-thick using a spin coater. An optimum mixing ratio was used to form smooth-surfaced hybrid films. The electrical property of the hybrid film was characterized, and the leakage current was found to be well below 10{sup −6} A cm{sup −2}. - Highlights: • Preparation of thermal-curable hybrid materials using epoxy resin and silica. • The thermal stability was enhanced through hybridization. • The insulation property of hybrid film was investigated as gate dielectrics.

  7. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

    KAUST Repository

    Nurlaela, Ela

    2015-06-15

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange–correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.

  8. Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5

    KAUST Repository

    Nurlaela, Ela; Harb, Moussab; Del Gobbo, Silvano; Vashishta, Manish; Takanabe, Kazuhiro

    2015-01-01

    Presented herein is a detailed discussion of the properties of the lattice dynamic and optoelectronic properties of tantalum(V) oxynitride (TaON) and tantalum(V) nitride (Ta3N5), from experimental and theoretical standpoint. The active Raman and infra red (IR) frequencies of TaON and Ta3N5 were measured using confocal Raman and Fourier Transform Infrared spectroscopies (FTIR) and calculated using the linear response method within the density functional perturbation theory (DFPT). The detailed study leads to an exhaustive description of the spectra, including the symmetry of the vibrational modes. Electronic structures of these materials were computed using DFT within the range-separated hybrid HSE06 exchange–correlation formalism. Electronic and ionic contributions to the dielectric constant tensors of these materials were obtained from DFPT within the linear response method using the PBE functional. Furthermore, effective mass of photogenerated holes and electrons at the band edges of these compounds were computed from the electronic band structure obtained at the DFT/HSE06 level of theory. The results suggest that anisotropic nature in TaON and Ta3N5 is present in terms of dielectric constant and effective masses.

  9. Hybrid strategies in nanolithography

    Energy Technology Data Exchange (ETDEWEB)

    Saavedra, Hector M; Mullen, Thomas J; Zhang Pengpeng; Dewey, Daniel C; Claridge, Shelley A; Weiss, Paul S [Department of Chemistry, The Pennsylvania State University, University Park, PA 16802 (United States)], E-mail: psw@cnsi.ucla.edu

    2010-03-15

    Hybrid nanoscale patterning strategies combine the registration and addressability of conventional lithographic techniques with the chemical and physical functionality enabled by intermolecular, electrostatic and/or biological interactions. This review aims to highlight and to provide a comprehensive description of recent developments in hybrid nanoscale patterning strategies that enhance existing lithographic techniques or can be used to fabricate functional chemical patterns that interact with their environment. These functional structures create new capabilities, such as the fabrication of physicochemical surfaces that can recognize and capture analytes from complex liquid or gaseous mixtures. The nanolithographic techniques we describe can be classified into three general areas: traditional lithography, soft lithography and scanning-probe lithography. The strengths and limitations of each hybrid patterning technique will be discussed, along with the current and potential applications of the resulting patterned, functional surfaces.

  10. Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function.

    Science.gov (United States)

    Panahi, S F K S; Namiranian, Afshin; Soleimani, Maryam; Jamaati, Maryam

    2018-02-07

    We investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable interactions between the electronic states, leading to observation of interface-based transport. Our findings reveal that the interface of PAH/h-BN strongly affects the transport properties of the structures.

  11. Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

    KAUST Repository

    Kanoun, Mohammed; Goumri-Said, Souraya; Schwingenschlö gl, Udo; Manchon, Aurelien

    2012-01-01

    We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

  12. Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

    KAUST Repository

    Kanoun, Mohammed

    2012-04-01

    We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

  13. Functional PMS2 hybrid alleles containing a pseudogene-specific missense variant trace back to a single ancient intrachromosomal recombination event.

    Science.gov (United States)

    Ganster, Christina; Wernstedt, Annekatrin; Kehrer-Sawatzki, Hildegard; Messiaen, Ludwine; Schmidt, Konrad; Rahner, Nils; Heinimann, Karl; Fonatsch, Christa; Zschocke, Johannes; Wimmer, Katharina

    2010-05-01

    Sequence exchange between PMS2 and its pseudogene PMS2CL, embedded in an inverted duplication on chromosome 7p22, has been reported to be an ongoing process that leads to functional PMS2 hybrid alleles containing PMS2- and PMS2CL-specific sequence variants at the 5'-and the 3'-end, respectively. The frequency of PMS2 hybrid alleles, their biological significance, and the mechanisms underlying their formation are largely unknown. Here we show that overall hybrid alleles account for one-third of 384 PMS2 alleles analyzed in individuals of different ethnic backgrounds. Depending on the population, 14-60% of hybrid alleles carry PMS2CL-specific sequences in exons 13-15, the remainder only in exon 15. We show that exons 13-15 hybrid alleles, named H1 hybrid alleles, constitute different haplotypes but trace back to a single ancient intrachromosomal recombination event with crossover. Taking advantage of an ancestral sequence variant specific for all H1 alleles we developed a simple gDNA-based polymerase chain reaction (PCR) assay that can be used to identify H1-allele carriers with high sensitivity and specificity (100 and 99%, respectively). Because H1 hybrid alleles harbor missense variant p.N775S of so far unknown functional significance, we assessed the H1-carrier frequency in 164 colorectal cancer patients. So far, we found no indication that the variant plays a major role with regard to cancer susceptibility. (c) 2010 Wiley-Liss, Inc.

  14. CD1d-unrestricted NKT cells are endowed with a hybrid function far superior than that of iNKT cells.

    Science.gov (United States)

    Farr, Alexander R; Wu, Weisheng; Choi, Bongkum; Cavalcoli, James D; Laouar, Yasmina

    2014-09-02

    Invariant natural killer T (iNKT) cells to date represent the best example of cells known to have a hybrid function, representing both innate and adaptive immunity. Shared phenotypic similarities with NK cells together with a rapid response to a cytokine stimulus and a productive TCR engagement are the features that underline the hybrid nature of iNKT cells. Using these criteria, we provide molecular and functional evidence demonstrating that CD1d-independent (CD1d(ind)) NKT cells, a population of CD1d-unrestricted NKT cells, are endowed with a hybrid function far superior to that of iNKT cells: (i) an extensive shared program with NK cells, (ii) a closer Euclidian distance with NK cells, and (iii) the ability to respond to innate stimuli (Poly:IC) with cytotoxic potential in the same manner as NK cells identify a hybrid feature in CD1d(ind)NKT cells that truly fulfills the dual function of an NK and a T cell. Our finding that CD1d(ind)NKT cells are programmed to act like NK cells in response to innate signals while being capable of adaptive responses is unprecedented, and thus might reemphasize CD1d-unrestricted NKT cells as a subset of lymphocytes that could affect biological processes of antimicrobial and tumor immunity in a unique way.

  15. Spontaneous abortion in the British semiconductor industry: An HSE investigation. Health and Safety Executive.

    Science.gov (United States)

    Elliott, R C; Jones, J R; McElvenny, D M; Pennington, M J; Northage, C; Clegg, T A; Clarke, S D; Hodgson, J T; Osman, J

    1999-11-01

    The UK Health and Safety Executive (HSE) conducted a study to examine the risk of spontaneous abortion (SAB) in British female semiconductor industry workers, following reports from the USA which suggested an association between risk of SAB and work in fabrication rooms and/or exposure to ethylene glycol ethers. A nested case-control study based on 2,207 women who had worked at eight manufacturing sites during a 5-year retrospective time frame was established; 36 cases were matched with 80 controls. The overall SAB rate in the industry was 10.0%. (65 SABs/651 pregnancies) The crude odds ratio (OR) for fabrication work was 0.65 (95% CI 0.30-1.40). This was essentially unchanged after adjustment for a range of potential confounding factors in the first 3 months of pregnancy and was reduced to 0.58 (95% CI 0.26-1.30) after adjustment for smoking in the previous 12 months. There were no statistically significantly elevated ORs for any work group or any specific chemical or physical exposure in the industry. There is no evidence of an increased risk of SAB in the British semiconductor industry. Am. J. Ind. Med. 36:557-572, 1999. Published 1999 Wiley-Liss, Inc.

  16. Synthesis of rare-earth selenate and selenite materials under 'sol-gel' hydrothermal conditions: crystal structures and characterizations of La(HSeO3)(SeO4) and KNd(SeO4)2

    International Nuclear Information System (INIS)

    Liu Wei; Chen Haohong; Yang Xinxin; Li Mangrong; Zhao Jingtai

    2004-01-01

    Two rare-earth compounds containing selenium atoms, La(HSeO 3 )(SeO 4 ) with a new open framework structure and KNd(SeO 4 ) 2 with a layered structure, have been synthesized under ''sol-gel'' hydrothermal conditions for the first time. Single-crystals of La(HSeO 3 )(SeO 4 ) crystallize in the monoclinic system (P2 1 , a=8.5905(17)A, b=7.2459(14)A, c=9.5691(19)A, β=104.91(3) o , Z=2, RAll=0.032). The structure contains puckered polyhedral layers made of LaO x (x=9,10) and SeO 4 groups, which are connected via SeO 3 -uints to the 3D structure. The crytal structure of KNd(SeO 4 ) 2 (monoclinc, P2 1 /c, a=8.7182(17)A, b=7.3225(15)A, c=11.045(2)A, β=91.38(3) o , Z=4, RAll=0.051) contains honeycomb-like six-ring NdO 9 polyhedra forming layers which are further decorated with SeO 4 tetrahedra. The K + ions occupy the interspaces of these layers and provide the charge balance

  17. Preparation and toxicological assessment of functionalized carbon nanotube-polymer hybrids.

    Directory of Open Access Journals (Sweden)

    Nikos D Koromilas

    Full Text Available Novel Carbon Nanotube-Polymer Hybrids were synthesized as potential materials for the development of membranes for water treatment applications in the field of Membrane Bioreactors (MBRs. Due to the toxicological concerns regarding the use of nanomaterials in water treatment as well as the rising demand for safe drinking water to protect public health, we studied the functionalization of MWCNTs and Thin-MWCNTs as to control their properties and increase their ability of embedment into porous anisotropic polymeric membranes. Following the growth of the hydrophilic monomer on the surface of the properly functionalized CNTs, that act as initiator for the controlled radical polymerization (ATRP of sodium styrene sulfonate (SSNa, the antimicrobial quaternized phosphonium and ammonium salts were attached on CNTs-g-PSSNa through non-covalent bonding. In another approach the covalent attachment of quaternized ammonium polymeric moieties of acrylic acid-vinyl benzyl chloride copolymers with N,N-dimethylhexadecylamine (P(AA12-co-VBCHAM on functionalized CNTs has also been attempted. Finally, the toxicological assessment in terms of cell viability and cell morphological changes revealed that surface characteristics play a major role in the biological response of functionalized CNTs.

  18. A Numerical Method for Lane-Emden Equations Using Hybrid Functions and the Collocation Method

    Directory of Open Access Journals (Sweden)

    Changqing Yang

    2012-01-01

    Full Text Available A numerical method to solve Lane-Emden equations as singular initial value problems is presented in this work. This method is based on the replacement of unknown functions through a truncated series of hybrid of block-pulse functions and Chebyshev polynomials. The collocation method transforms the differential equation into a system of algebraic equations. It also has application in a wide area of differential equations. Corresponding numerical examples are presented to demonstrate the accuracy of the proposed method.

  19. Hybrid ICA-Seed-Based Methods for fMRI Functional Connectivity Assessment: A Feasibility Study

    Directory of Open Access Journals (Sweden)

    Robert E. Kelly

    2010-01-01

    Full Text Available Brain functional connectivity (FC is often assessed from fMRI data using seed-based methods, such as those of detecting temporal correlation between a predefined region (seed and all other regions in the brain; or using multivariate methods, such as independent component analysis (ICA. ICA is a useful data-driven tool, but reproducibility issues complicate group inferences based on FC maps derived with ICA. These reproducibility issues can be circumvented with hybrid methods that use information from ICA-derived spatial maps as seeds to produce seed-based FC maps. We report results from five experiments to demonstrate the potential advantages of hybrid ICA-seed-based FC methods, comparing results from regressing fMRI data against task-related a priori time courses, with “back-reconstruction” from a group ICA, and with five hybrid ICA-seed-based FC methods: ROI-based with (1 single-voxel, (2 few-voxel, and (3 many-voxel seed; and dual-regression-based with (4 single ICA map and (5 multiple ICA map seed.

  20. DEVELOPMENT OF TOMATO HYBRIDS BASED ON FEMALE PARENTS FORMS WITH FUNCTIONAL MALE STERILITY

    Directory of Open Access Journals (Sweden)

    I. V. Uzun

    2016-01-01

    Full Text Available The rate of variability of functional male sterility (ps–2 depending on year of study, genotype and age of the plant is shown. The efficiency of the method of forced ejection of pollen from intact anthers to increase the degree of sterility is shown. The five tomato hybrids developed based on selected lines were submitted for the state variety trial of Moldova.

  1. Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Garwood, Tristan [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials; Modine, Normand A. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Krishna, S. [Univ. of New Mexico, Albuquerque, NM (United States). Center for High Technology Materials

    2016-12-18

    The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. By developing a procedure to accurately predict band gaps using hybrid density functional theory, it lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

  2. Hybrid platform. Economical hybrid drive for commercial vehicles; Hybrid Plattform. Wirtschaftlicher Hybridantrieb fuer Nutzfahrzeuge

    Energy Technology Data Exchange (ETDEWEB)

    Wallner, S.; Lamke, M.; Mohr, M.; Sedlacek, M.; Speck, F.D. [ZF Friedrichshafen AG, Friedrichshafen (Germany)

    2011-07-01

    Up to now, hybrid systems have been adapted to their specific requirements in the various applications for trucks, buses as well as mobile and building machines. From a technical point of view, this does indeed result in optimized hybrid drives for each single vehicle application, but due to small volumes, such single developments are critical from a business point of view. ZF Friedrichshafen AG is providing a solution to the technical and economical requirements of the cost-sensitive CV segment in the form of a modular CV parallel hybrid platform composed of a hybrid module system, an inverter, a battery system, and a hybrid software integrated into the overall vehicle. Thanks to the intelligent combination of assemblies and the use of as many identical parts as possible, platforms are realized which cover power ranges between 60 and 120 kW, voltage ranges between 350 and 650 V, and battery capacities between 2 and 4 kWh. The dimensions of the platform elements are such that integration into the diverse commercial vehicle applications is made easy. The hybrid software required for the vehicle-specific functions is also configurable for the mentioned CV applications. (orig.)

  3. A new hybrid genetic algorithm for optimizing the single and multivariate objective functions

    Energy Technology Data Exchange (ETDEWEB)

    Tumuluru, Jaya Shankar [Idaho National Laboratory; McCulloch, Richard Chet James [Idaho National Laboratory

    2015-07-01

    In this work a new hybrid genetic algorithm was developed which combines a rudimentary adaptive steepest ascent hill climbing algorithm with a sophisticated evolutionary algorithm in order to optimize complex multivariate design problems. By combining a highly stochastic algorithm (evolutionary) with a simple deterministic optimization algorithm (adaptive steepest ascent) computational resources are conserved and the solution converges rapidly when compared to either algorithm alone. In genetic algorithms natural selection is mimicked by random events such as breeding and mutation. In the adaptive steepest ascent algorithm each variable is perturbed by a small amount and the variable that caused the most improvement is incremented by a small step. If the direction of most benefit is exactly opposite of the previous direction with the most benefit then the step size is reduced by a factor of 2, thus the step size adapts to the terrain. A graphical user interface was created in MATLAB to provide an interface between the hybrid genetic algorithm and the user. Additional features such as bounding the solution space and weighting the objective functions individually are also built into the interface. The algorithm developed was tested to optimize the functions developed for a wood pelleting process. Using process variables (such as feedstock moisture content, die speed, and preheating temperature) pellet properties were appropriately optimized. Specifically, variables were found which maximized unit density, bulk density, tapped density, and durability while minimizing pellet moisture content and specific energy consumption. The time and computational resources required for the optimization were dramatically decreased using the hybrid genetic algorithm when compared to MATLAB's native evolutionary optimization tool.

  4. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande

    2016-09-29

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

  5. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande; Chroneos, Alexander; Vasilopoulou, Maria; Kennou, Stella; Schwingenschlö gl, Udo

    2016-01-01

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

  6. A Hybrid Imperative and Functional Molecular Mechanics Application

    Directory of Open Access Journals (Sweden)

    Thomas Deboni

    1996-01-01

    Full Text Available Molecular mechanics applications model the interactions among large ensembles of discrete particles. They are used where probabilistic methods are inadequate, such as drug chemistry. This methodology is difficult to parallelize with good performance, due to its poor locality, uneven partitions, and dynamic behavior. Imperative programs have been written that attempt this on shared and distributed memory machines. Given such a program, the computational kernel can be rewritten in Sisal, a functional programming language, and integrated with the rest of the imperative program under the Sisal Foreign Language Interface. This allows minimal effort and maximal return from parallelization work, and leaves the work appropriate to imperative implementation in its original form. We describe such an effort, focusing on the parts of the application that are appropriate for Sisal implementation, the specifics of mixed-language programming, and the complex performance behavior of the resulting hybrid code.

  7. Horseradish peroxidase-nanoclay hybrid particles of high functional and colloidal stability.

    Science.gov (United States)

    Pavlovic, Marko; Rouster, Paul; Somosi, Zoltan; Szilagyi, Istvan

    2018-08-15

    Highly stable dispersions of enzyme-clay nanohybrids of excellent horseradish peroxidase activity were developed. Layered double hydroxide nanoclay was synthesized and functionalized with heparin polyelectrolyte to immobilize the horseradish peroxidase enzyme. The formation of a saturated heparin layer on the platelets led to charge inversion of the positively charged bare nanoclay and to highly stable aqueous dispersions. Great affinity of the enzyme to the surface modified platelets resulted in strong horseradish peroxidase adsorption through electrostatic and hydrophobic interactions as well as hydrogen bonding network and prevented enzyme leakage from the obtained material. The enzyme kept its functional integrity upon immobilization and showed excellent activity in decomposition of hydrogen peroxide and oxidation of an aromatic compound in the test reactions. In addition, remarkable long term functional stability of the enzyme-nanoclay hybrid was observed making the developed colloidal system a promising antioxidant candidate in biomedical treatments and industrial processes. Copyright © 2018 Elsevier Inc. All rights reserved.

  8. Electrochemically Functionalized Seamless Three-Dimensional Graphene-Carbon Nanotube Hybrid for Direct Electron Transfer of Glucose Oxidase and Bioelectrocatalysis.

    Science.gov (United States)

    Terse-Thakoor, Trupti; Komori, Kikuo; Ramnani, Pankaj; Lee, Ilkeun; Mulchandani, Ashok

    2015-12-01

    Three-dimensional seamless chemical vapor deposition (CVD) grown graphene-carbon nanotubes (G-CNT) hybrid film has been studied for its potential in achieving direct electron transfer (DET) of glucose oxidase (GOx) and its bioelectrocatalytic activity in glucose detection. A two-step CVD method was employed for the synthesis of seamless G-CNT hybrid film where CNTs are grown on already grown graphene film on copper foil using iron as a catalyst. Physical characterization using SEM and TEM show uniform dense coverage of multiwall carbon nanotubes (MWCNT) grown directly on graphene with seamless contacts. The G-CNT hybrid film was electrochemically modified to introduce oxygenated functional groups for DET favorable immobilization of GOx. Pristine and electrochemically functionalized G-CNT film was characterized by electrochemical impedance spectroscopy (EIS), cyclic voltammetry, X-ray photoelectron-spectroscopy, and Raman spectroscopy. The DET between GOx and electrochemically oxidized G-CNT electrode was studied using cyclic voltammetry which showed a pair of well-defined and quasi-reversible redox peaks with a formal potential of -459 mV at pH 7 corresponding to the redox site of GOx. The constructed electrode detected glucose concentration over the clinically relevant range of 2-8 mM with the highest sensitivity of 19.31 μA/mM/cm(2) compared to reported composite hybrid electrodes of graphene oxide and CNTs. Electrochemically functionalized CVD grown seamless G-CNT structure used in this work has potential to be used for development of artificial mediatorless redox enzyme based biosensors and biofuel cells.

  9. Novel nuclear localization and potential function of insulin-like growth factor-1 receptor/insulin receptor hybrid in corneal epithelial cells.

    Directory of Open Access Journals (Sweden)

    Yu-Chieh Wu

    Full Text Available BACKGROUND: Type I insulin-like growth factor receptor (IGF-1R and insulin receptor (INSR are highly homologous molecules, which can heterodimerize to form an IGF-1R/INSR hybrid (Hybrid-R. The presence and biological significance of the Hybrid-R in human corneal epithelium has not yet been established. In addition, while nuclear localization of IGF-1R was recently reported in cancer cells and human corneal epithelial cells, the function and profile of nuclear IGF-1R is unknown. In this study, we characterized the nuclear localization and function of the Hybrid-R and the role of IGF-1/IGF-1R and Hybrid-R signaling in the human corneal epithelium. METHODOLOGY/PRINCIPLE FINDINGS: IGF-1-mediated signaling and cell growth were examined in a human telomerized corneal epithelial (hTCEpi cell line using co-immunoprecipitation, immunoblotting and cell proliferation assays. The presence of Hybrid-R in hTCEpi and primary cultured human corneal epithelial cells was confirmed by immunofluorescence and reciprocal immunoprecipitation of whole cell lysates. We found that IGF-1 stimulated Akt and promoted cell growth through IGF-1R activation, which was independent of the Hybrid-R. The presence of Hybrid-R, but not IGF-1R/IGF-1R, was detected in nuclear extracts. Knockdown of INSR by small interfering RNA resulted in depletion of the INSR/INSR and preferential formation of Hybrid-R. Chromatin-immunoprecipitation sequencing assay with anti-IGF-1R or anti-INSR was subsequently performed to identify potential genomic targets responsible for critical homeostatic regulatory pathways. CONCLUSION/SIGNIFICANCE: In contrast to previous reports on nuclear localized IGF-1R, this is the first report identifying the nuclear localization of Hybrid-R in an epithelial cell line. The identification of a nuclear Hybrid-R and novel genomic targets suggests that IGF-1R traffics to the nucleus as an IGF-1R/INSR heterotetrameric complex to regulate corneal epithelial homeostatic

  10. Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional.

    Science.gov (United States)

    Agrawal, Piyush; Tkatchenko, Alexandre; Kronik, Leeor

    2013-08-13

    We propose a nonempirical, pair-wise or many-body dispersion-corrected, optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.

  11. Fine-scale genetic mapping of a hybrid sterility factor between Drosophila simulans and D. mauritiana: the varied and elusive functions of "speciation genes".

    Science.gov (United States)

    Araripe, Luciana O; Montenegro, Horácio; Lemos, Bernardo; Hartl, Daniel L

    2010-12-14

    Hybrid male sterility (HMS) is a usual outcome of hybridization between closely related animal species. It arises because interactions between alleles that are functional within one species may be disrupted in hybrids. The identification of genes leading to hybrid sterility is of great interest for understanding the evolutionary process of speciation. In the current work we used marked P-element insertions as dominant markers to efficiently locate one genetic factor causing a severe reduction in fertility in hybrid males of Drosophila simulans and D. mauritiana. Our mapping effort identified a region of 9 kb on chromosome 3, containing three complete and one partial coding sequences. Within this region, two annotated genes are suggested as candidates for the HMS factor, based on the comparative molecular characterization and public-source information. Gene Taf1 is partially contained in the region, but yet shows high polymorphism with four fixed non-synonymous substitutions between the two species. Its molecular functions involve sequence-specific DNA binding and transcription factor activity. Gene agt is a small, intronless gene, whose molecular function is annotated as methylated-DNA-protein-cysteine S-methyltransferase activity. High polymorphism and one fixed non-synonymous substitution suggest this is a fast evolving gene. The gene trees of both genes perfectly separate D. simulans and D. mauritiana into monophyletic groups. Analysis of gene expression using microarray revealed trends that were similar to those previously found in comparisons between whole-genome hybrids and parental species. The identification following confirmation of the HMS candidate gene will add another case study leading to understanding the evolutionary process of hybrid incompatibility.

  12. First-principles study of point defects in solar cell semiconductor CuI

    International Nuclear Information System (INIS)

    Chen, Hui; Wang, Chong-Yu; Wang, Jian-Tao; Wu, Ying; Zhou, Shao-Xiong

    2013-01-01

    Hybrid density functional theory is used to study the formation energies and transition levels of point defects V Cu , V I , I Cu , Cu I , and O I in CuI. It is shown that the Heyd–Scuseria–Ernzerhof (HSE06) method can accurately describe the band gap of bulk CuI. As a solar cell material, we find that p-type semiconductor CuI can be obtained under the iodine-rich and copper-poor conditions. Our results are in good agreement with experiment and provide an excellent account for tuning the structural and electronic properties of CuI

  13. Influence of Stress Shape Function on Analysis of Contact Problem Using Hybrid Photoelasticity

    International Nuclear Information System (INIS)

    Shin, Dongchul; Hawong, Jaisug

    2013-01-01

    In this research, a study on stress shape functions was conducted to analyze the contact stress problem by using a hybrid photoelasticity. Because the contact stress problem is generally solved as a half-plane problem, the relationship between two analytical stress functions, which are compositions of the Airy stress function, was similar to one of the crack problem. However, this relationship in itself could not be used to solve the contact stress problem (especially one with singular points). Therefore, to analyze the contact stress problem more correctly, stress shape functions based on the condition of two contact end points had to be considered in the form of these two analytical stress functions. The four types of stress shape functions were related to the stress singularities at the two contact end points. Among them, the primary two types used for the analysis of an O-ring were selected, and their validities were verified in this work

  14. Metal-insulator transition at the LaAlO3/SrTiO3 interface revisited: A hybrid functional study

    KAUST Repository

    Cossu, Fabrizio; Eyert, V.; Schwingenschlö gl, Udo

    2013-01-01

    We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid

  15. Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals

    Energy Technology Data Exchange (ETDEWEB)

    Meena, B. S., E-mail: bsmphysics@gmail.com; Mund, H. S.; Ahuja, B. L. [Department of Physics, University College of Science, M. L. Sukhadia University, Udaipur-313001 (India); Heda, N. L. [Department of Pure and Applied Physics, University of Kota, Kota-324010 (India)

    2016-05-23

    Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presented the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.

  16. Relative biocompatibility of micro-hybrid and nano-hybrid light-activated composite resins.

    Science.gov (United States)

    Olabisi Arigbede, Abiodun; Folasade Adeyemi, Bukola; Femi-Akinlosotu, Omowumi

    2017-01-01

    Background. In vitro studies have revealed a direct association between resin content and cytotoxicity of composite resins; however, implantation studies in this regard are sparse. This study investigates the relationship between filler content of composite resins and biocompatibility. Methods. This research employed twelve 180‒200-gr male Wistar rats, 1 nano-hybrid (Prime-Dent Inc.) and 1 micro-hybrid (Medental Inc.) composite resins containing 74% and 80‒90% filler content, respectively. The samples were assessed on the 2nd, 14th and 90th day of implantation. Four rats were allocated to each day in this experimental study. A section of 1.5mm long cured nano-hybrid and micro-hybrid materials were implanted into the right and left upper and lower limbs of the rats, respectively. Eight samples were generated on each day of observation. Inflammation was graded according to the criteria suggested by Orstavik and Major. Pearson's chi-squared test was employed to determine the relationship between the tissue responses of the two materials. Statistical significance was set at P resin had a score of 3.0 for cellular inflammation. On the 14th day, the micro-hybrid resin also exhibited a lower average grade for cellular inflammation. On the 90th day, the micro-hybrid resin had a higher grade of inflammation (0.9) compared to 0.3 recorded for nano-hybrid. The composite resins with higher filler content elicited a significantly lower grade of inflammation irrespective of the duration (χ=20.000, df=8, P=0.010) while the composite resins with lower filler content elicited a significantly lower inflammatory response on the 90th day (χ=4.000, df=1, P=0.046). Conclusion. The composite resins with higher filler content generally elicited significantly lower grades of inflammation, and the composite resins with lower filler content exhibited significantly lower inflammatory response on the 90th day of implantation.

  17. Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

    KAUST Repository

    Körzdörfer, Thomas

    2014-11-18

    Density functional theory (DFT) and its time-dependent extension (TD-DFT) are powerful tools enabling the theoretical prediction of the ground- and excited-state properties of organic electronic materials with reasonable accuracy at affordable computational costs. Due to their excellent accuracy-to-numerical-costs ratio, semilocal and global hybrid functionals such as B3LYP have become the workhorse for geometry optimizations and the prediction of vibrational spectra in modern theoretical organic chemistry. Despite the overwhelming success of these out-of-the-box functionals for such applications, the computational treatment of electronic and structural properties that are of particular interest in organic electronic materials sometimes reveals severe and qualitative failures of such functionals. Important examples include the overestimation of conjugation, torsional barriers, and electronic coupling as well as the underestimation of bond-length alternations or excited-state energies in low-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation of conjugation. The delocalization error for systems and functionals of interest can be quantified by allowing for fractional occupation of the highest occupied molecular orbital. It can be minimized by using long-range corrected hybrid functionals and a nonempirical tuning procedure for the range-separation parameter.We then review the benefits and drawbacks of using tuned long-range corrected hybrid functionals for the description of the ground and excited states of π-conjugated systems. In particular, we show that this approach provides for robust and efficient means of characterizing the electronic couplings in organic mixed-valence systems, for the calculation of accurate torsional barriers at the polymer limit, and for the

  18. Fine-scale genetic mapping of a hybrid sterility factor between Drosophila simulans and D. mauritiana: the varied and elusive functions of "speciation genes"

    Directory of Open Access Journals (Sweden)

    Lemos Bernardo

    2010-12-01

    Full Text Available Abstract Background Hybrid male sterility (HMS is a usual outcome of hybridization between closely related animal species. It arises because interactions between alleles that are functional within one species may be disrupted in hybrids. The identification of genes leading to hybrid sterility is of great interest for understanding the evolutionary process of speciation. In the current work we used marked P-element insertions as dominant markers to efficiently locate one genetic factor causing a severe reduction in fertility in hybrid males of Drosophila simulans and D. mauritiana. Results Our mapping effort identified a region of 9 kb on chromosome 3, containing three complete and one partial coding sequences. Within this region, two annotated genes are suggested as candidates for the HMS factor, based on the comparative molecular characterization and public-source information. Gene Taf1 is partially contained in the region, but yet shows high polymorphism with four fixed non-synonymous substitutions between the two species. Its molecular functions involve sequence-specific DNA binding and transcription factor activity. Gene agt is a small, intronless gene, whose molecular function is annotated as methylated-DNA-protein-cysteine S-methyltransferase activity. High polymorphism and one fixed non-synonymous substitution suggest this is a fast evolving gene. The gene trees of both genes perfectly separate D. simulans and D. mauritiana into monophyletic groups. Analysis of gene expression using microarray revealed trends that were similar to those previously found in comparisons between whole-genome hybrids and parental species. Conclusions The identification following confirmation of the HMS candidate gene will add another case study leading to understanding the evolutionary process of hybrid incompatibility.

  19. Output Tracking Control of Switched Hybrid Systems: A Fliess Functional Expansion Approach

    Directory of Open Access Journals (Sweden)

    Fenghua He

    2013-01-01

    Full Text Available The output tracking problem is investigated for a nonlinear affine system with multiple modes of continuous control inputs. We convert the family of nonlinear affine systems under consideration into a switched hybrid system by introducing a multiple-valued logic variable. The Fliess functional expansion is adopted to express the input and output relationship of the switched hybrid system. The optimal switching control is determined for a multiple-step output tracking performance index. The proposed approach is applied to a multitarget tracking problem for a flight vehicle aiming for one real target with several decoys flying around it in the terminal guidance course. These decoys appear as apparent targets and have to be distinguished with the approaching of the flight vehicle. The guidance problem of one flight vehicle versus multiple apparent targets should be considered if no large miss distance might be caused due to the limitation of the flight vehicle maneuverability. The target orientation at each time interval is determined. Simulation results show the effectiveness of the proposed method.

  20. Near infrared optical biosensor based on peptide functionalized single-walled carbon nanotubes hybrids for 2,4,6-trinitrotoluene (TNT) explosive detection.

    Science.gov (United States)

    Wang, Jin

    2018-06-01

    A near infrared (NIR) optical biosensor based on peptide functionalized single-walled carbon nanotubes (SWCNTs) hybrids for 2,4,6-trinitrotoluene (TNT) explosive detection was developed. The TNT binding peptide was directly anchored on the sidewall of the SWCNTs using the π-π interaction between the aromatic amino acids and SWCNTs, forming the peptide-SWCNTs hybrids for near infrared absorption spectra measurement. The evidence of the morphology of peptide-SWCNTs hybrids was obtained using atomic force microscopy (AFM). The results demonstrated that peptide-SWCNTs hybrids based NIR optical biosensor exhibited sensitive and highly selective for TNT explosive determination, addressing a promising optical biosensor for security application. Copyright © 2018. Published by Elsevier Inc.

  1. Course on hybrid calculation

    International Nuclear Information System (INIS)

    Weill, J.; Tellier; Bonnemay; Craigne; Chareton; Di Falco

    1969-02-01

    After a definition of hybrid calculation (combination of analogue and digital calculation) with a distinction between series and parallel hybrid computing, and a description of a hybrid computer structure and of task sharing between computers, this course proposes a description of hybrid hardware used in Saclay and Cadarache computing centres, and of operations performed by these systems. The next part addresses issues related to programming languages and software. The fourth part describes how a problem is organised for its processing on these computers. Methods of hybrid analysis are then addressed: resolution of optimisation problems, of partial differential equations, and of integral equations by means of different methods (gradient, maximum principle, characteristics, functional approximation, time slicing, Monte Carlo, Neumann iteration, Fischer iteration)

  2. Resist-based measurement of contrast transfer function in a 0.3-NA microfield optic

    International Nuclear Information System (INIS)

    Cain, Jason P.; Naulleau, Patrick; Spanos, Costas J.

    2005-01-01

    Although extreme ultraviolet (EUV) lithography offers the possibility of very high-resolution patterning, the projection optics must be of extremely high quality in order to meet this potential. One key metric of the projection optic quality is the contrast transfer function (CTF), which is a measure of the aerial image contrast as a function of pitch. A static microfield exposure tool based on the 0.3-NA MET optic and operating at a wavelength of 13.5 nm has been installed at the Advanced Light Source, a synchrotron facility at the Lawrence Berkeley National Laboratory. This tool provides a platform for a wide variety of research into EUV lithography. In this work we present resist-based measurements of the contrast transfer function for the MET optic. These measurements are based upon line/space patterns printed in several different EUV photoresists. The experimental results are compared with the CTF in aerial-image simulations using the aberrations measured in the projection optic using interferometry. In addition, the CTF measurements are conducted for both bright-field and dark-field mask patterns. Finally, the orientation dependence of the CTF is measured in order to evaluate the effect of non-rotationally symmetric lens aberrations. These measurements provide valuable information in interpreting the results of other experiments performed using the MET and similar systems

  3. Hybrid online sensor error detection and functional redundancy for systems with time-varying parameters.

    Science.gov (United States)

    Feng, Jianyuan; Turksoy, Kamuran; Samadi, Sediqeh; Hajizadeh, Iman; Littlejohn, Elizabeth; Cinar, Ali

    2017-12-01

    Supervision and control systems rely on signals from sensors to receive information to monitor the operation of a system and adjust manipulated variables to achieve the control objective. However, sensor performance is often limited by their working conditions and sensors may also be subjected to interference by other devices. Many different types of sensor errors such as outliers, missing values, drifts and corruption with noise may occur during process operation. A hybrid online sensor error detection and functional redundancy system is developed to detect errors in online signals, and replace erroneous or missing values detected with model-based estimates. The proposed hybrid system relies on two techniques, an outlier-robust Kalman filter (ORKF) and a locally-weighted partial least squares (LW-PLS) regression model, which leverage the advantages of automatic measurement error elimination with ORKF and data-driven prediction with LW-PLS. The system includes a nominal angle analysis (NAA) method to distinguish between signal faults and large changes in sensor values caused by real dynamic changes in process operation. The performance of the system is illustrated with clinical data continuous glucose monitoring (CGM) sensors from people with type 1 diabetes. More than 50,000 CGM sensor errors were added to original CGM signals from 25 clinical experiments, then the performance of error detection and functional redundancy algorithms were analyzed. The results indicate that the proposed system can successfully detect most of the erroneous signals and substitute them with reasonable estimated values computed by functional redundancy system.

  4. UV-Vis optoelectronic properties of α-SnWO4: A comparative experimental and density functional theory based study

    KAUST Repository

    Ziani, Ahmed

    2015-09-03

    We report a combined experimental and theoretical study on the optoelectronic properties of α-SnWO4 for UV-Vis excitation. The experimentally measured values for thin films were systematically compared with high-accuracy density functional theory and density functional perturbation theory using the HSE06 functional. The α-SnWO4 material shows an indirect bandgap of 1.52 eV with high absorption coefficient in the visible-light range (>2 × 105 cm−1). The results show relatively high dielectric constant (>30) and weak diffusion properties (large effective masses) of excited carriers.

  5. The calcitonin receptor gene is a candidate for regulation of susceptibility to herpes simplex type 1 neuronal infection leading to encephalitis in rat.

    Directory of Open Access Journals (Sweden)

    Nada Abdelmagid

    Full Text Available Herpes simplex encephalitis (HSE is a fatal infection of the central nervous system (CNS predominantly caused by Herpes simplex virus type 1. Factors regulating the susceptibility to HSE are still largely unknown. To identify host gene(s regulating HSE susceptibility we performed a genome-wide linkage scan in an intercross between the susceptible DA and the resistant PVG rat. We found one major quantitative trait locus (QTL, Hse1, on rat chromosome 4 (confidence interval 24.3-31 Mb; LOD score 29.5 governing disease susceptibility. Fine mapping of Hse1 using recombinants, haplotype mapping and sequencing, as well as expression analysis of all genes in the interval identified the calcitonin receptor gene (Calcr as the main candidate, which also is supported by functional studies. Thus, using unbiased genetic approach variability in Calcr was identified as potentially critical for infection and viral spread to the CNS and subsequent HSE development.

  6. Experiment data report for semiscale MOD-1 tests S-03-A, S-03-B, S-03-C, and S-03-D (reflood heat transfer tests)

    International Nuclear Information System (INIS)

    1976-05-01

    Recorded test data are presented for Tests S-03-A, S-03-B, S-03-C, and S-03-D of the Semiscale Mod-1 reflood heat transfer series (Test Series 3). The tests conducted in this series are separate effects core reflood tests performed to determine the reflood heat transfer characteristics of the 5.5 foot Mod-1 rod bundle. Tests S-03-A through S-03-D were forced-feed reflood tests in which the reflood rate was held constant during each test. The tests were conducted to investigate the effects on system response resulting from variations in operating conditions of pressure, temperature, core power, reflood coolant, subcooling, and peak heater rod thermocouple temperature at reflood initiation. Test S-03-A was conducted from an initial system temperature of about 230 0 F at a pressure of 20 psia. Tests S-03-B through S-03-D were conducted from an initial system temperature of about 290 0 F at a pressure of 60 psia. In all four tests, reflood coolant was injected directly into the core barrel by means of a specially designed core inlet manifold. The electrically heated core was used in the pressure vessel to simulate the effects of a nuclear core during reflood. All four tests were conducted with a flat radial power profile. During reflood, core power was reduced from the initial level according to the American Nuclear Society (ANS) decay heat curve plus 20 percent for pressurized water reactor (PWR) core decay heat. The cold leg broken loop piping was open to the pressure suppression system (PSS). A separate steam supply system connected to the PSS was controlled to maintain constant pressure during the tests

  7. Covalent immobilization of lipase onto chitosan-mesoporous silica hybrid nanomaterials by carboxyl functionalized ionic liquids as the coupling agent.

    Science.gov (United States)

    Xiang, Xinran; Suo, Hongbo; Xu, Chao; Hu, Yi

    2018-05-01

    Chitosan-mesoporous silica SBA-15 hybrid nanomaterials (CTS-SBA-15) were synthesized by means of carboxyl functionalized ionic liquids as the coupling agent. The as-prepared CTS-SBA-15 support was characterized by TEM, FTIR, TG and nitrogen adsorption-desorption techniques. Porcine pancreas lipase (PPL) was then bound to the hybrid nanomaterials by using the cross-linking reagent glutaraldehyde (GA). Further, the parameters like cross-linking concentration, time and ratio of supports to enzyme were optimized. The property of immobilized lipase were tested in detail by enzyme activity assays. The results indicated that the hybrid nanomaterials could form three-dimensional (3D) structure with homogeneous mesoporous structures and immobilized PPL revealed excellent enzymatic performance. Copyright © 2018 Elsevier B.V. All rights reserved.

  8. A PDMS/paper/glass hybrid microfluidic biochip integrated with aptamer-functionalized graphene oxide nano-biosensors for one-step multiplexed pathogen detection

    OpenAIRE

    Zuo, Peng; Li, XiuJun; Dominguez, Delfina C.; Ye, Bang-Ce

    2013-01-01

    Infectious pathogens often cause serious public health concerns throughout the world. There is an increasing demand for simple, rapid and sensitive approaches for multiplexed pathogen detection. In this paper we have developed a polydimethylsiloxane (PDMS)/paper/glass hybrid microfluidic system integrated with aptamer-functionalized graphene oxide (GO) nano-biosensors for simple, one-step, multiplexed pathogen detection. The paper substrate used in this hybrid microfluidic system facilitated ...

  9. Programmable release of multiple protein drugs from aptamer-functionalized hydrogels via nucleic acid hybridization.

    Science.gov (United States)

    Battig, Mark R; Soontornworajit, Boonchoy; Wang, Yong

    2012-08-01

    Polymeric delivery systems have been extensively studied to achieve localized and controlled release of protein drugs. However, it is still challenging to control the release of multiple protein drugs in distinct stages according to the progress of disease or treatment. This study successfully demonstrates that multiple protein drugs can be released from aptamer-functionalized hydrogels with adjustable release rates at predetermined time points using complementary sequences (CSs) as biomolecular triggers. Because both aptamer-protein interactions and aptamer-CS hybridization are sequence-specific, aptamer-functionalized hydrogels constitute a promising polymeric delivery system for the programmable release of multiple protein drugs to treat complex human diseases.

  10. Activation analysis and waste management for blanket materials of multi-functional experimental fusion–fission hybrid reactor (FDS-MFX)

    International Nuclear Information System (INIS)

    Jiang, Jieqiong; Yuan, Baoxin; Zou, Jun; Wu, Yican

    2014-01-01

    The preliminary studies of the activation analysis and waste management for blanket materials of the multi-functional experimental fusion–fission hybrid reactor, i.e. Multi-Functional eXperimental Fusion Driven Subcritical system named FDS-MFX, were performed. The neutron flux of the FDS-MFX blanket was calculated using VisualBUS code and Hybrid Evaluated Nuclear Data Library (HENDL) developed by FDS Team. Based on these calculated neutron fluxes, the activation properties of blanket materials were analyzed by the induced radioactivity, the decay heat and the contact dose rate for different regions of the FDS-MFX blanket. The safety and environment assessment of fusion power (SEAFP) strategy, which was developed in Europe, was applied to FDS-MFX blanket for the management of activated materials. Accordingly, the classification and management strategy of activated materials after different cooling time were proposed for FDS-MFX blanket

  11. Pseudocapacitive organic catechol derivative-functionalized three-dimensional graphene aerogel hybrid electrodes for high-performance supercapacitors

    Science.gov (United States)

    Choi, Jaewon; Yang, MinHo; Kim, Sung-Kon

    2017-11-01

    Bio-inspired and environmentally friendly chemical functionalization is a successful way to a new class of hybrid electrode materials for applications in energy storage. Quinone (Q)-hydroquinone (QH2) couples, a prototypical example of organic redox systems, provide fast and reversible proton-coupled electron-transfer reactions which lead to increased capacity. To achieve high capacitance and rate performance, constructing three-dimensional (3D) continuous porous structure is highly desirable. Here we report the hybrid electrodes (GA-C) consisting of 3D graphene aerogel (GA) functionalized with organic redox-active material, catechol derivative, for application to high-performance supercapacitors. The catechol derivative is adsorbed on the surface of GA through non-covalent interactions and promotes fast and reversible Q/QH2 faradaic reactions, providing large specific capacitance of 188 F g-1 at a current of 1 A g-1 and a specific energy of ∼25 Wh kg-1 at a specific power of ∼18,000 W kg-1. 3D continuous porous structure of GA electrode facilitates ion and electron transports, resulting in high rate performance (∼140 F g-1 at a current of 10 A g-1).

  12. General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

    Science.gov (United States)

    Roch, Loïc M; Baldridge, Kim K

    2017-10-04

    A general optimization procedure towards the development and implementation of a new family of minimal parameter spin-component-scaled double-hybrid (mSD) density functional theory (DFT) is presented. The nature of the proposed exchange-correlation functional establishes a methodology with minimal empiricism. This new family of double-hybrid (DH) density functionals is demonstrated using the PBEPBE functional, illustrating the optimization procedure to the mSD-PBEPBE method, and the performance characteristics shown for a set of non-covalent complexes covering a broad regime of weak interactions. With only two parameters, mSD-PBEPBE and its cost-effective counterpart, RI-mSD-PBEPBE, show a mean absolute error of ca. 0.4 kcal mol -1 averaged over 66 weak interacting systems. Following a successive 2D-grid refinement for a CBS extrapolation of the coefficients, the optimization procedure can be recommended for the design and implementation of a variety of additional DH methods using any of the plethora of currently available functionals.

  13. Photosynthesis-fermentation hybrid system to produce lipid feedstock for algal biofuel.

    Science.gov (United States)

    Lu, Yue; Dai, Junbiao; Wu, Qingyu

    2013-01-01

    To avoid bacterial contamination due to medium replacement in the expanded application of a photosynthesis-fermentation model, an integrated photosynthesis-fermentation hybrid system was set up and evaluated for algal lipid production using Chlorella protothecoides. In this system, the CO2-rich off-gas from the fermentation process was recycled to agitate medium in thephotobioreactor, which could provide initial cells for the heterotrophic fermentation. The cell concentration reached 1.03 +/- 0.07 g/L during photoautotrophic growth and then the concentrated green cells were switched to heterotrophic fermentation after removing over 99.5% ofnitrogen in the medium by a nitrogen removal device. At the end offermentation in the system, the cell concentration could reach as high as 100.51 +/- 2.03 g/L, and 60.05 +/- 1.38% lipid content was achieved simultaneously. The lipid yield (60.36 +/- 2.63 g/L) in the hybrid system was over 700 times higher than that in a photobioreactor and exceeded that by fermentation alone (47.56 +/- 7.31 g/L). The developed photosynthesis-fermentation hybrid system in this study was not only a feasible option to enhance microalgal lipid production, but also an environment-friendly approach to produce biofuel feedstock through concurrent utilization of ammonia nitrogen, CO2, and organic carbons.

  14. Mapped clone and functional analysis of leaf-color gene Ygl7 in a rice hybrid (Oryza sativa L. ssp. indica).

    Science.gov (United States)

    Deng, Xiao-juan; Zhang, Hai-qing; Wang, Yue; He, Feng; Liu, Jin-ling; Xiao, Xiao; Shu, Zhi-feng; Li, Wei; Wang, Guo-huai; Wang, Guo-liang

    2014-01-01

    Leaf-color is an effective marker to identify the hybridization of rice. Leaf-color related genes function in chloroplast development and the photosynthetic pigment biosynthesis of higher plants. The ygl7 (yellow-green leaf 7) is a mutant with spontaneous yellow-green leaf phenotype across the whole lifespan but with no change to its yield traits. We cloned gene Ygl7 (Os03g59640) which encodes a magnesium-chelatase ChlD protein. Expression of ygl7 turns green-leaves to yellow, whereas RNAi-mediated silence of Ygl7 causes a lethal phenotype of the transgenic plants. This indicates the importance of the gene for rice plant. On the other hand, it corroborates that ygl7 is a non-null mutants. The content of photosynthetic pigment is lower in Ygl7 than the wild type, but its light efficiency was comparatively high. All these results indicated that the mutational YGL7 protein does not cause a complete loss of original function but instead acts as a new protein performing a new function. This new function partially includes its preceding function and possesses an additional feature to promote photosynthesis. Chl1, Ygl98, and Ygl3 are three alleles of the OsChlD gene that have been documented previously. However, mutational sites of OsChlD mutant gene and their encoded protein products were different in the three mutants. The three mutants have suppressed grain output. In our experiment, plant materials of three mutants (ygl7, chl1, and ygl98) all exhibited mutational leaf-color during the whole growth period. This result was somewhat different from previous studies. We used ygl7 as female crossed with chl1 and ygl98, respectively. Both the F1 and F2 generation display yellow-green leaf phenotype with their chlorophyll and carotenoid content falling between the values of their parents. Moreover, we noted an important phenomenon: ygl7-NIL's leaf-color is yellow, not yellowy-green, and this is also true of all back-crossed offspring with ygl7.

  15. Mapped clone and functional analysis of leaf-color gene Ygl7 in a rice hybrid (Oryza sativa L. ssp. indica.

    Directory of Open Access Journals (Sweden)

    Xiao-juan Deng

    Full Text Available Leaf-color is an effective marker to identify the hybridization of rice. Leaf-color related genes function in chloroplast development and the photosynthetic pigment biosynthesis of higher plants. The ygl7 (yellow-green leaf 7 is a mutant with spontaneous yellow-green leaf phenotype across the whole lifespan but with no change to its yield traits. We cloned gene Ygl7 (Os03g59640 which encodes a magnesium-chelatase ChlD protein. Expression of ygl7 turns green-leaves to yellow, whereas RNAi-mediated silence of Ygl7 causes a lethal phenotype of the transgenic plants. This indicates the importance of the gene for rice plant. On the other hand, it corroborates that ygl7 is a non-null mutants. The content of photosynthetic pigment is lower in Ygl7 than the wild type, but its light efficiency was comparatively high. All these results indicated that the mutational YGL7 protein does not cause a complete loss of original function but instead acts as a new protein performing a new function. This new function partially includes its preceding function and possesses an additional feature to promote photosynthesis. Chl1, Ygl98, and Ygl3 are three alleles of the OsChlD gene that have been documented previously. However, mutational sites of OsChlD mutant gene and their encoded protein products were different in the three mutants. The three mutants have suppressed grain output. In our experiment, plant materials of three mutants (ygl7, chl1, and ygl98 all exhibited mutational leaf-color during the whole growth period. This result was somewhat different from previous studies. We used ygl7 as female crossed with chl1 and ygl98, respectively. Both the F1 and F2 generation display yellow-green leaf phenotype with their chlorophyll and carotenoid content falling between the values of their parents. Moreover, we noted an important phenomenon: ygl7-NIL's leaf-color is yellow, not yellowy-green, and this is also true of all back-crossed offspring with ygl7.

  16. Progress on BNFL's response to three reports issued by HSE on 18 February 2000. February 2001

    International Nuclear Information System (INIS)

    2001-02-01

    On 18 February 2000 the Health and Safety Executive (HSE) published three reports Refs 1,2 and 3 relating to the work of its Nuclear Installations Inspectorate (NII) in the regulation of the BNFL Sellafield site. These reports were: An investigation into the falsification of pellet diameter data in the MOX demonstration facility (MDF) at the BNFL Sellafield site and the effect of this on the safety of MOX fuel in use; HSE team inspection of the control and supervision of operations at BNFL's Sellafield site; The Storage of Liquid High Level Waste at BNFL Sellafield - an updated review of safety. The publication of the reports created significant interest and led to major changes in the management of the company. This report provides an update on the position reached by the Nil in its consideration of BNFL's responses to the recommendations from the three reports one year on from their publication. Overall we are encouraged by the vigour and commitment that BNFL has given to addressing issues raised by all three reports. (i) MDF Data Falsification Report: All recommendations associated with the MDF Data Falsification Report have been satisfactorily addressed and ''closed out''. We will regulate the restart of MDF, now a development facility, in the same manner as any other plant on the Sellafield site and we have required BNFL to submit a re-commissioning safety report. (ii) Control and Supervision Report: The company has taken significant action to address the concerns identified in our report on the Team Inspection into the control and supervision at Sellafield. The BNFL Board has been restructured, and the Sellafield site management reorganised to provide a single individual who is responsible for operations and safety of the site. Greater clarity of roles and responsibilities have been identified and staffing at Sellafield has increased. A programme to ensure a ''conscious compliance'' culture has started and independent inspectors within BNFL and compliance

  17. Expressed sequence tag analysis of functional genes associated with adventitious rooting in Liriodendron hybrids.

    Science.gov (United States)

    Zhong, Y D; Sun, X Y; Liu, E Y; Li, Y Q; Gao, Z; Yu, F X

    2016-06-24

    Liriodendron hybrids (Liriodendron chinense x L. tulipifera) are important landscaping and afforestation hardwood trees. To date, little genomic research on adventitious rooting has been reported in these hybrids, as well as in the genus Liriodendron. In the present study, we used adventitious roots to construct the first cDNA library for Liriodendron hybrids. A total of 5176 expressed sequence tags (ESTs) were generated and clustered into 2921 unigenes. Among these unigenes, 2547 had significant homology to the non-redundant protein database representing a wide variety of putative functions. Homologs of these genes regulated many aspects of adventitious rooting, including those for auxin signal transduction and root hair development. Results of quantitative real-time polymerase chain reaction showed that AUX1, IRE, and FB1 were highly expressed in adventitious roots and the expression of AUX1, ARF1, NAC1, RHD1, and IRE increased during the development of adventitious roots. Additionally, 181 simple sequence repeats were identified from 166 ESTs and more than 91.16% of these were dinucleotide and trinucleotide repeats. To the best of our knowledge, the present study reports the identification of the genes associated with adventitious rooting in the genus Liriodendron for the first time and provides a valuable resource for future genomic studies. Expression analysis of selected genes could allow us to identify regulatory genes that may be essential for adventitious rooting.

  18. Critical role of microRNA-155 in herpes simplex encephalitis.

    Science.gov (United States)

    Bhela, Siddheshvar; Mulik, Sachin; Reddy, Pradeep B J; Richardson, Raphael L; Gimenez, Fernanda; Rajasagi, Naveen K; Veiga-Parga, Tamara; Osmand, Alexander P; Rouse, Barry T

    2014-03-15

    HSV infection of adult humans occasionally results in life-threatening herpes simplex encephalitis (HSE) for reasons that remain to be defined. An animal system that could prove useful to model HSE could be microRNA-155 knockout (miR-155KO) mice. Thus, we observe that mice with a deficiency of miR-155 are highly susceptible to HSE with a majority of animals (75-80%) experiencing development of HSE after ocular infection with HSV-1. The lesions appeared to primarily represent the destructive consequences of viral replication, and animals could be protected from HSE by acyclovir treatment provided 4 d after ocular infection. The miR-155KO animals were also more susceptible to development of zosteriform lesions, a reflection of viral replication and dissemination within the nervous system. One explanation for the heightened susceptibility to HSE and zosteriform lesions could be because miR-155KO animals develop diminished CD8 T cell responses when the numbers, functionality, and homing capacity of effector CD8 T cell responses were compared. Indeed, adoptive transfer of HSV-immune CD8 T cells to infected miR-155KO mice at 24 h postinfection provided protection from HSE. Deficiencies in CD8 T cell numbers and function also explained the observation that miR-155KO animals were less able than control animals to maintain HSV latency. To our knowledge, our observations may be the first to link miR-155 expression with increased susceptibility of the nervous system to virus infection.

  19. G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

    KAUST Repository

    Wang, H.

    2014-05-13

    Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (Ci) and substitutional (Cs) atoms forming the CiCs defect known as G-center in silicon (Si). The G-center is one of the most important radiation related defects in Czochralski grown Si. We systematically investigate the density of states and formation energy for different types of CiCs defects with respect to the Fermi energy for all possible charge states. Prevalence of the neutral state for the C-type defect is established.

  20. Behavioural and spermatogenic hybrid male breakdown in Nasonia

    Science.gov (United States)

    Clark, Michael E.; O’Hara, F. Patrick; Chawla, Ankur; Werren, John H.

    2010-01-01

    Several reproductive barriers exists within the Nasonia species complex, including allopatry, premating behavioural isolation, postzygotic inviability and Wolbachia-induced cytoplasmic incompatibility. Here we show that hybrid males suffer two additional reproductive disadvantages, an inability to properly court females and decreased sperm production. Hybrid behavioural sterility, characterized by a reduced ability of hybrids to perform necessary courtship behaviours, occurs in hybrids between two species of Nasonia. Hybrid males produced in crosses between N. vitripennis and N. giraulti courted females at a reduced frequency (23-69%), compared to wild-type N. vitripennis and N. giraulti males (>93%). Reduced courtship frequency was not a simple function of inactivity among hybrids. A strong effect of cytoplasmic (mitochondrial) background was also found in N. vitripennis and N. giraulti crosses; F2 hybrids with giraulti cytoplasm showing reduced ability at most stages of courtship. Hybrids produced between a younger species pair, N. giraulti and N. longicornis, were behaviourally fertile. All males possessed motile sperm, but sperm production is greatly reduced in hybrids between the older species pair, N. vitripennis and N. giraulti. This effect on hybrid males, lowered sperm counts rather than non-functional sperm, is different from most described cases of hybrid male sterility and may represent an earlier stage of hybrid sperm breakdown. The results add to previous studies of F2 hybrid inviability and behavioural sterility, and indicated that Wolbachia induced hybrid incompatibility has arisen early in species divergence, relative to behavioural sterility and spermatogenic infertility. PMID:20087395

  1. Epitaxial growth of hybrid nanostructures

    Science.gov (United States)

    Tan, Chaoliang; Chen, Junze; Wu, Xue-Jun; Zhang, Hua

    2018-02-01

    Hybrid nanostructures are a class of materials that are typically composed of two or more different components, in which each component has at least one dimension on the nanoscale. The rational design and controlled synthesis of hybrid nanostructures are of great importance in enabling the fine tuning of their properties and functions. Epitaxial growth is a promising approach to the controlled synthesis of hybrid nanostructures with desired structures, crystal phases, exposed facets and/or interfaces. This Review provides a critical summary of the state of the art in the field of epitaxial growth of hybrid nanostructures. We discuss the historical development, architectures and compositions, epitaxy methods, characterization techniques and advantages of epitaxial hybrid nanostructures. Finally, we provide insight into future research directions in this area, which include the epitaxial growth of hybrid nanostructures from a wider range of materials, the study of the underlying mechanism and determining the role of epitaxial growth in influencing the properties and application performance of hybrid nanostructures.

  2. An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

    Science.gov (United States)

    Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

    2017-10-30

    In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  3. Towards the development of a novel bioinspired functional material: synthesis and characterization of hybrid TiO2/DHICA-melanin nanoparticles.

    Science.gov (United States)

    Pezzella, Alessandro; Capelli, Luigia; Costantini, Aniello; Luciani, Giuseppina; Tescione, Fabiana; Silvestri, Brigida; Vitiello, Giuseppe; Branda, Francesco

    2013-01-01

    A large number of recent literature data focus on modification/modulation of surface chemistry of inorganic materials in order to improve their functional properties. Melanins, a wide class of natural pigments, are recently emerging as a powerful organic component for developing bioinspired active material for a large number of applications from organoelectronics to bioactive compounds. Here we report the use of the approach referred as "chimie douce", involving in situ formation of the hybrids through reactions of precursors under mild conditions, to prepare novel hybrid functional architectures based on eumelanin like 5,6 dihydroxyindole-2-carboxylic acid (DHICA) polymer and TiO2. Two synthesis procedures were carried out to get DHICA-melanin coated TiO2 nanoparticles as well as mixed DHICA/TiO2 hybrid nanostructures. Such systems were characterized through EPR, FT-IR and fluorescence spectroscopy, thermogravimetric analysis (TGA), X-ray diffraction (XRD), and TEM microscopy in order to assess the effect of synthesis path as well as of DHICA content on structural, morphological and optical properties of TiO2 nanostructures. In particular, EPR, FT-IR spectra and TGA analysis confirmed the presence of DHICA-melanin in these samples. TEM measurements indicated the formation of the nanoparticles having relatively narrow size distribution with average particle size of about 10nm. DHICA-melanin does act as a morphological agent affecting morphology of hybrid nanostructures. XRD analysis proved that TiO2 hybrid nanoparticles kept anatase structures for DHICA-melanin contents within the range of investigated compositions, i.e. up to 50% wt/wt. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. Carboxylated nitrile butadiene rubber/hybrid filler composites

    Directory of Open Access Journals (Sweden)

    Ahmad Mousa

    2012-08-01

    Full Text Available The surface properties of the OSW and NLS are measured with the dynamic contact-angle technique. The x-ray photoelectron spectroscopy (XPS of the OSW reveals that the OSW possesses various reactive functional groups namely hydroxyl groups (OH. Hybrid filler from NLS and OSW were incorporated into carboxylated nitrile rubber (XNBR to produce XNBR hybrid composites. The reaction of OH groups from the OSW with COOH of the XNBR is checked by attenuated total reflectance spectra (ATR-IR of the composites. The degree of curing ΔM (maximum torque-minimum torque as a function of hybrid filler as derived from moving die rheometer (MDR is reported. The stress-strain behavior of the hybrid composites as well as the dynamic mechanical thermal analysis (DMTA is studied. Bonding quality and dispersion of the hybrid filler with and in XNBR are examined using scanning-transmission electron microscopy (STEM in SEM.

  5. Studying the Relationship between Personality Traits of HSE Managers and Burnout. Case Study: Industry Leaders in Karaj Road

    Directory of Open Access Journals (Sweden)

    Shahnaz Mohammadi

    2015-06-01

    Full Text Available The aim of this study is to investigate the relationship between personality traits of HSE managers and burnout. In this order, a general hypothesis and five secondary hypotheses are formed. Research method is applied kind and is descriptive aspect of data collection and cross correlation and model-based structural equation. The sample of study has been considered using Cochran formula and included 200 industry executives in Karaj road. The research data were collected using a questionnaire and the validity and reliability is appropriate. Alpha Cronbach coefficients of questionnaire for burnout and personality traits of managers are 0.85 and 0.79 respectively. Findings show that there is a significant relationship between personality traits of managers (OCD - extroversion- Flexibility - Adaptability - Generosity with burnout and are -0.27, 0.38, -0.41, -0.25, 0.36, and 0.49 respectively. Results suggest that whatever the personality traits of managers be more positive and productive, job burnout in managers becomes less and equals 0.27. In other words, with an increase of one unit in the personality traits of managers, burnout in these people decreases to 0.27.

  6. A hybrid WDM/OCDMA ring with a dynamic add/drop function based on Fourier code for local area networks.

    Science.gov (United States)

    Choi, Yong-Kyu; Hosoya, Kenta; Lee, Chung Ghiu; Hanawa, Masanori; Park, Chang-Soo

    2011-03-28

    We propose and experimentally demonstrate a hybrid WDM/OCDMA ring with a dynamic add/drop function based on Fourier code for local area networks. Dynamic function is implemented by mechanically tuning the Fourier encoder/decoder for optical code division multiple access (OCDMA) encoding/decoding. Wavelength division multiplexing (WDM) is utilized for node assignment and 4-chip Fourier code recovers the matched signal from the codes. For an optical source well adapted to WDM channels and its short optical pulse generation, reflective semiconductor optical amplifiers (RSOAs) are used with a fiber Bragg grating (FBG) and gain-switched. To demonstrate we experimentally investigated a two-node hybrid WDM/OCDMA ring with a 4-chip Fourier encoder/decoder fabricated by cascading four FBGs with the bit error rate (BER) of <10(-9) for the node span of 10.64 km at 1.25 Gb/s.

  7. Hybrid Zeolitic Imidazolate Frameworks: Controlling Framework Porosity and Functionality by Mixed-Linker Synthesis

    KAUST Repository

    Thompson, Joshua A.

    2012-05-22

    Zeolitic imidazolate frameworks (ZIFs) are a subclass of nanoporous metal-organic frameworks (MOFs) that exhibit zeolite-like structural topologies and have interesting molecular recognition properties, such as molecular sieving and gate-opening effects associated with their pore apertures. The synthesis and characterization of hybrid ZIFs with mixed linkers in the framework are described in this work, producing materials with properties distinctly different from the parent frameworks (ZIF-8, ZIF-90, and ZIF-7). NMR spectroscopy is used to assess the relative amounts of the different linkers included in the frameworks, whereas nitrogen physisorption shows the evolution of the effective pore size distribution in materials resulting from the framework hybridization. X-ray diffraction shows these hybrid materials to be crystalline. In the case of ZIF-8-90 hybrids, the cubic space group of the parent frameworks is continuously maintained, whereas in the case of the ZIF-7-8 hybrids there is a transition from a cubic to a rhombohedral space group. Nitrogen physisorption data reveal that the hybrid materials exhibit substantial changes in gate-opening phenomena, either occurring at continuously tunable partial pressures of nitrogen (ZIF-8-90 hybrids) or loss of gate-opening effects to yield more rigid frameworks (ZIF-7-8 hybrids). With this synthetic approach, significant alterations in MOF properties may be realized to suit a desired separation or catalytic process. © 2012 American Chemical Society.

  8. Health, safety, and environmental management system operation in contracting companies: A case study.

    Science.gov (United States)

    Nassiri, Parvin; Yarahmadi, Rasoul; Gholami, Pari Shafaei; Hamidi, Abdolamir; Mirkazemi, Roksana

    2016-05-03

    Systematic and cooperative interactions among parent industry and contractors are necessary for a successful health, safety, and environmental management system (HSE-MS). This study was conducted to evaluate the HSE-MS performance in contracting companies in one of the petrochemical industries in Iran during 2013. Managers of parent and contracting companies participated in this study. The data collection forms included 7 elements of an integrated HSE-MS (leadership and commitment; policy and strategic objectives; organization, resources, and documentation; evaluation and risk management; planning; implementation and monitoring; auditing and reviewing). The results showed that mean percentage of the total scores in seven elements of HSE-MS was 85.7% and 87.0% based on self-report and report of parent company, respectively. In conclusion, this study showed that HSE-MS was desirably functioning; however, improvement to ensure health and safety of workers is still required.

  9. Hybrid plasmachemical reactor

    Energy Technology Data Exchange (ETDEWEB)

    Lelevkin, V. M., E-mail: lelevkin44@mail.ru; Smirnova, Yu. G.; Tokarev, A. V. [Kyrgyz-Russian Slavic University (Kyrgyzstan)

    2015-04-15

    A hybrid plasmachemical reactor on the basis of a dielectric barrier discharge in a transformer is developed. The characteristics of the reactor as functions of the dielectric barrier discharge parameters are determined.

  10. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

    Science.gov (United States)

    Holland, Jason P; Green, Jennifer C

    2010-04-15

    The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) 0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

  11. Hybridization and genome evolution I: The role of contingency during hybrid speciation

    Directory of Open Access Journals (Sweden)

    Fabrice EROUKHMANOFF, Richard I. BAILEY, Glenn-Peter SæTRE

    2013-10-01

    Full Text Available Homoploid hybrid speciation (HHS involves the recombination of two differentiated genomes into a novel, functional one without a change in chromosome number. Theoretically, there are numerous ways for two parental genomes to recombine. Hence, chance may play a large role in the formation of a hybrid species. If these genome combinations can evolve rapidly following hybridization and sympatric situations are numerous, recurrent homoploid hybrid speciation is a possibility. We argue that three different, but not mutually exclusive, types of contingencies could influence this process. First, many of these “hopeful monsters” of recombinant parent genotypes would likely have low fitness. Only specific combinations of parental genomic contributions may produce viable, intra-fertile hybrid species able to accommodate potential constraints arising from intragenomic conflict. Second, ecological conditions (competition, geography of the contact zones or the initial frequency of both parent species might favor different outcomes ranging from sympatric coexistence to the formation of hybrid swarms and ultimately hybrid speciation. Finally, history may also play an important role in promoting or constraining recurrent HHS if multiple hybridization events occur sequentially and parental divergence or isolation differs along this continuum. We discuss under which conditions HHS may occur multiple times in parallel and to what extent recombination and selection may fuse the parent genomes in the same or different ways. We conclude by examining different approaches that might help to solve this intriguing evolutionary puzzle [Current Zoology 59 (5: 667-674, 2013]. 

  12. Towers of hybrid mesons

    International Nuclear Information System (INIS)

    Semay, Claude; Buisseret, Fabien; Silvestre-Brac, Bernard

    2009-01-01

    A hybrid meson is a quark-antiquark pair in which, contrary to ordinary mesons, the gluon field is in an excited state. In the framework of constituent models, the interaction potential is assumed to be the energy of an excited string. An approximate, but accurate, analytical solution of the Schroedinger equation with such a potential is presented. When applied to hybrid charmonia and bottomonia, towers of states are predicted in which the masses are a linear function of a harmonic oscillator band number for the quark-antiquark pair. Such a formula could be a reliable guide for the experimental detection of heavy hybrid mesons.

  13. and chebyshev functions

    Directory of Open Access Journals (Sweden)

    Mohsen Razzaghi

    2000-01-01

    Full Text Available A direct method for finding the solution of variational problems using a hybrid function is discussed. The hybrid functions which consist of block-pulse functions plus Chebyshev polynomials are introduced. An operational matrix of integration and the integration of the cross product of two hybrid function vectors are presented and are utilized to reduce a variational problem to the solution of an algebraic equation. Illustrative examples are included to demonstrate the validity and applicability of the technique.

  14. Search for ψ(2S) production in e+e- annihilations at 4.03GeV

    International Nuclear Information System (INIS)

    Bai, J.Z.; Bian, J.G.; Chai, Z.W.; Chen, G.P.; Chen, J.C.; Chen, Y.; Chen, Y.B.; Chen, Y.Q.; Cheng, B.S.; Cui, X.Z.; Ding, H.L.; Ding, L.Y.; Dong, L.Y.; Du, Z.Z.; Feng, S.; Gao, C.S.; Gao, M.L.; Gao, S.Q.; Gu, J.H.; Gu, S.D.; Gu, W.X.; Gu, Y.F.; Guo, Y.N.; Han, S.W.; Han, Y.; He, J.; He, J.T.; Hu, G.Y.; Hu, H.M.; Hu, J.L.; Hu, Q.H.; Hu, T.; Hu, X.Q.; Huang, J.D.; Huang, Y.Z.; Jiang, C.H.; Jin, Y.; Ke, Z.J.; Lai, Y.F.; Lang, P.F.; Li, C.G.; Li, D.; Li, H.B.; Li, J.; Li, P.Q.; Li, R.B.; Li, W.; Li, W.D.; Li, W.G.; Li, X.H.; Li, X.N.; Liu, H.M.; Liu, J.; Liu, J.H.; Liu, R.G.; Liu, Y.; Lu, F.; Lu, J.G.; Lu, J.Y.; Lu, L.C.; Luo, C.H.; Ma, A.M.; Ma, E.C.; Ma, J.M.; Mao, H.S.; Mao, Z.P.; Meng, X.C.; Nie, J.; Qi, N.D.; Qi, X.R.; Qiu, J.F.; Qu, Y.H.; Que, Y.K.; Rong, G.; Shao, Y.Y.; Shen, B.W.; Shen, D.L.; Shen, H.; Shen, X.Y.; Sheng, H.Y.; Shi, H.Z.; Song, X.F.; Sun, F.; Sun, H.S.; Tang, S.Q.; Tong, G.L.; Wang, F.; Wang, L.S.; Wang, L.Z.; Wang, M.; Wang, M.; Wang, P.; Wang, P.L.; Wang, S.M.; Wang, T.J.; Wang, Y.Y.; Wei, C.L.; Wu, Y.G.; Xi, D.M.; Xia, X.M.; Xie, P.P.; Xie, Y.; Xie, Y.H.; Xiong, W.J.; Xu, C.C.; Xu, G.F.; Xue, S.T.; Yan, J.; Yan, W.G.; Yang, C.M.; Yang, C.Y.; Yang, J.; Yang, X.F.; Ye, M.H.; Yi, K.; Yu, C.S.; Yu, C.X.; Yu, Z.Q.; Yu, Z.T.; Yuan, C.Z.; Yuan, Y.; Zhang, B.Y.; Zhang, C.C.; Zhang, D.H.; Zhang, D.; Zhang, H.L.; Zhang, J.; Zhang, J.L.; Zhang, J.W.; Zhang, L.S.; Zhang, Q.J.; Zhang, S.Q.; Zhang, Y.; Zhang, Y.Y.; Zhao, D.X.; Zhao, H.W.; Zhao, J.W.; Zhao, M.; Zhao, W.R.; Zheng, J.P.; Zheng, L.S.; Zheng, Z.P.; Zhou, G.P.; Zhou, H.S.; Zhou, L.; Zhu, Q.M.; Zhu, Y.C.; Zhu, Y.S.; Zhuang, B.A.; Hitlin, D.G.; Kelsey, M.H.; Oyang, J.; Panetta, J.; Porter, F.; Weaver, M.; Chen, J.; Malchow, R.; Toki, W.; Yang, W.; Yu, Y.H.

    1998-01-01

    A search is performed for the production of the ψ(2S) in e + e - annihilation at a center-of-mass energy of 4.03 GeV using the BES detector operated at the Beijing Electron Positron Collider (BEPC). The kinematic features of the reconstructed ψ(2S) signal are consistent with its being produced only in association with an energetic photon resulting from initial state radiation (ISR). Limits are placed on ψ(2S) production from the decay of unknown charmonia or metastable hybrids that might be produced in e + e - annihilations at 4.03GeV. Under the assumption that the observed cross section for ψ(2S) production is due entirely to ISR, the partial width Γ ee of the ψ(2S) is measured to be 2.07±0.32keV. copyright 1998 The American Physical Society

  15. A modular function architecture for adaptive and predictive energy management in hybrid electric vehicles; Eine modulare Funktionsarchitektur fuer adaptives und vorausschauendes Energiemanagement in Hybridfahrzeugen

    Energy Technology Data Exchange (ETDEWEB)

    Wilde, Andreas

    2009-10-27

    Due to the relatively low energy density of electrical energy storage devices, the control strategy of hybrid electric vehicles has to fulfil a variety of requirements in order to provide both, the availability of hybrid functions, and their efficient execution. Energy consuming functions such as electric drive or electric boost need a high amount of energy stored in the battery. On the other hand for the optimum use of the energy regeneration function a lower state of charge is preferable in order to enable storage of the kinetic energy of the vehicle in all situations, including upon deceleration from high speeds or downhill driving. These diverging requirements yield a conflict of objectives for the charging strategy of hybrid electric vehicles. This work proposes a way to overcome the restrictions on efficiency in hybrid electric vehicles without deteriorating overall driving performance by charging or discharging the traction battery, and by setting the energy management parametres according to the current and forthcoming driving situation. Specific charging and electric drive strategies are presented for various driving situations which are identified by sensors such as navigation systems, cameras or radar. Necessary sensor data fusion methods for driving situation identification are described and a modular function architecture for predictive energy management is derived that is plug-and-play compatible with a broad fleet of vehicles. In order to evaluate its potential, this work also focuses on the simulation of the energy functions and their implementation into an experimental vehicle. This allows measurements under real traffic conditions and a sensivity analysis of the main module interactions within the architecture. (orig.)

  16. Penta-SiC5 monolayer: A novel quasi-planar indirect semiconductor with a tunable wide band gap

    Science.gov (United States)

    Naseri, Mosayeb

    2018-03-01

    In this paper, by using of the first principles calculations in the framework of the density functional theory, we systematically investigated the structure, stability, electronic and optical properties of a novel two-dimensional pentagonal monolayer semiconductors namely penta-SiC5 monolayer. Comparing elemental silicon, diamond, and previously reported 2D carbon allotropes, our calculation shows that the predicted penta-SiC5 monolayer has a metastable nature. The calculated results indicate that the predicted monolayer is an indirect semiconductor with a wide band gap of about 2.82 eV by using Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional level of theory which can be effectively tuned by external biaxial strains. The obtained exceptional electronic properties suggest penta-SiC5 monolayer as promising candidates for application in new electronic devices in nano scale.

  17. The study of structural characteristic of yttrium(3+) aquaion by density functional methods

    International Nuclear Information System (INIS)

    Buz'ko, V.Yu.; Sukhno, I.V.; Polushin, A.A.; Panyushkin, V.T.

    2006-01-01

    Structural characteristics of the yttrium aquaion Y(H 2 O) 8 3+ are calculated by DFT technique using density functionals SVWN5, B3LYP, B3P86, O3LYP, B3PW91, B1LYP, B971, MPW1PW9, PBE1PBE, BHandH and BNandHLYP. All calculations are carried out by means of GAUSSIAN-03 code. Structural characteristics of the Y(H 2 O) 8 3+ aquaion obtained by the use of the density functional method agree satisfactorily with the experiment. Hybrid nonlocal GGA-functionals foretell worse the structural characteristics of the Y(H 2 O) 8 3+ aquaion as compared with the reasonable simple combined functional BHandH and the simplest functional SVWN5 of the LSDA theory [ru

  18. Experimental Conditions: SE3_S02_M03_D03 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available SE3_S02_M03_D03 SE3 Comparison of fruit metabolites among tomato varieties 1 SE3_S0...2 Solanum lycopersicum House Momotaro fruit SE3_S02_M03 6.7 mg [MassBase ID] MDLC1_25531 SE3_MS1 LC-FT-ICR-M

  19. Hybrid materials for optics and photonics.

    Science.gov (United States)

    Lebeau, Benedicte; Innocenzi, Plinio

    2011-02-01

    The interest in organic-inorganic hybrids as materials for optics and photonics started more than 25 years ago and since then has known a continuous and strong growth. The high versatility of sol-gel processing offers a wide range of possibilities to design tailor-made materials in terms of structure, texture, functionality, properties and shape modelling. From the first hybrid material with optical functional properties that has been obtained by incorporation of an organic dye in a silica matrix, the research in the field has quickly evolved towards more sophisticated systems, such as multifunctional and/or multicomponent materials, nanoscale and self-assembled hybrids and devices for integrated optics. In the present critical review, we have focused our attention on three main research areas: passive and active optical hybrid sol-gel materials, and integrated optics. This is far from exhaustive but enough to give an overview of the huge potential of these materials in photonics and optics (254 references).

  20. Laser driven fusion fission hybrids

    International Nuclear Information System (INIS)

    Hansen, L.F.; Maniscalco, J.A.

    1977-11-01

    The role of the fusion-fission hybrid reactor (FFHR) as a fissile fuel and/or power producer is discussed. As long range options to supply the world energy needs, hybrid-fueled thermal-burner reactors are compared to liquid metal fast breeder reactors (LMFBR). A discussion of different fuel cycles (thorium, depleted uranium, and spent fuel) is presented in order to compare the energy multiplication, the production of fissile fuel, the laser efficiency and pellet gain requirements of the hybrid reactor. Lawrence Livermore Laboratory (LLL) has collaborated with Bechtel Corporation and with Westinghouse in two engineering design studies of laser fusion driven hybrid power plants. The hybrid designs which have resulted from these two studies are briefly described and analyzed by considering operational parameters, such as energy multiplication, power density, burn-up and plutonium production as a function time

  1. Improving the specific energy of Li-Ion capacitor laminate cell using hybrid activated Carbon/LiNi0.5Co0.2Mn0.3O2 as positive electrodes

    Science.gov (United States)

    Hagen, M.; Cao, W. J.; Shellikeri, A.; Adams, D.; Chen, X. J.; Brandt, W.; Yturriaga, S. R.; Wu, Q.; Read, J. A.; Jow, T. R.; Zheng, J. P.

    2018-03-01

    In this work, we investigated the performance impact of LiNi0.5Co0.2Mn0.3O2 (NMC) as an additive to activated carbon (AC) electrodes within a high-performance Li-ion capacitor (LIC) fabricated with activated carbon positive electrodes (PEs) and hard carbon negative electrodes (NEs) having lithium thin films as Li sources loaded on the surface of the negative electrodes. The NMC additive impact in initial testing showed an increase in specific energy of the LIC of nearly 50.5% with a 32% maximum specific power loss. Contrary to its typical low rate battery decay at high rate cycling the cell having a hybrid PE is still able to maintain over 90% capacity at a 0.7C rate after 11,000 cycles at rate of 18C and an additional 9000 cycles at a rate of 36C. We conclude at high rate cycling minimal impacts occurs to the NMC properties which can be seen with low rate intercepts.

  2. Hybrid variational principles and synthesis method for finite element neutron transport calculations

    International Nuclear Information System (INIS)

    Ackroyd, R.T.; Nanneh, M.M.

    1990-01-01

    A family of hybrid variational principles is derived using a generalised least squares method. Neutron conservation is automatically satisfied for the hybrid principles employing two trial functions. No interfaces or reflection conditions need to be imposed on the independent even-parity trial function. For some hybrid principles a single trial function can be employed by relating one parity trial function to the other, using one of the parity transport equation in relaxed form. For other hybrid principles the trial functions can be employed sequentially. Synthesis of transport solutions, starting with the diffusion theory approximation, has been used as a way of reducing the scale of the computation that arises with established finite element methods for neutron transport. (author)

  3. Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

    KAUST Repository

    Zheng, Zilong

    2016-06-24

    Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description of the charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals in combination with the polarizable continuum model (PCM) to determine the impact of the solid-state environment on the CT states. The CT energies are found to be insensitive to the interactions with the dielectric medium when a conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. However, a decrease in the energy of the CT state in the framework of LRC functionals can be obtained by using a smaller range-separated parameter when going from an isolated donor/acceptor complex to the solid-state case.

  4. Functional Carbon Nanotube/Mesoporous Carbon/MnO2 Hybrid Network for High-Performance Supercapacitors

    Directory of Open Access Journals (Sweden)

    Tao Tao

    2014-01-01

    Full Text Available A functional carbon nanotube/mesoporous carbon/MnO2 hybrid network has been developed successfully through a facile route. The resulting composites exhibited a high specific capacitance of 351 F/g at 1 A g−1, with intriguing charge/discharge rate performance and cycling stability due to a synergistic combination of large surface area and excellent electron-transport capabilities of MnO2 with the good conductivity of the carbon nanotube/mesoporous carbon networks. Such composite shows great potential to be used as electrodes for supercapacitors.

  5. Novel acid-base hybrid membrane based on amine-functionalized reduced graphene oxide and sulfonated polyimide for vanadium redox flow battery

    International Nuclear Information System (INIS)

    Cao, Li; Sun, Qingqing; Gao, Yahui; Liu, Luntao; Shi, Haifeng

    2015-01-01

    A series of novel acid-base hybrid membranes (SPI/PEI-rGO) based on sulfonated polyimide (SPI) with polyethyleneimine-functionalized reduced graphene oxide (PEI-rGO) are prepared by a solution-casting method for vanadium redox flow battery (VRB). FT-IR and XPS results prove the successful fabrication of PEI-rGO and SPI/PEI-rGO hybrid membranes, which show a dense and homogeneous structure observed by SEM. The physicochemical properties such as water uptake, swelling ratio, ion exchange capacity, proton conductivity and vanadium ion permeability are well controlled by the incorporated PEI-rGO fillers. The interfacial-formed acid-base pairs between PEI-rGO and SPI matrix effectively reduce the swelling ratio and vanadium ion permeability, increasing the stability performance of the hybrid membranes. SPI/PEI-rGO-2 hybrid membrane exhibits a higher coulombic efficiency (CE, 95%) and energy efficiency (EE, 75.6%) at 40 mA cm −2 , as compared with Nafion 117 membrane (CE, 91% and EE, 66.8%). The self-discharge time of the VRB with SPI/PEI-rGO-2 hybrid membrane (80 h) is longer than that of Nafion 117 membrane (26 h), demonstrating the excellent blocking ability for vanadium ion. After 100 charge-discharge cycles, SPI/PEI-rGO-2 membrane exhibits the good stability under strong oxidizing and acid condition, proving that SPI/PEI-rGO acid-base hybrid membranes could be used as the promising candidates for VRB applications

  6. Graphene hybridization for energy storage applications.

    Science.gov (United States)

    Li, Xianglong; Zhi, Linjie

    2018-05-08

    Graphene has attracted considerable attention due to its unique two-dimensional structure, high electronic mobility, exceptional thermal conductivity, excellent optical transmittance, good mechanical strength, and ultrahigh surface area. To meet the ever increasing demand for portable electronic products, electric vehicles, smart grids, and renewable energy integrations, hybridizing graphene with various functions and components has been demonstrated to be a versatile and powerful strategy to significantly enhance the performance of various energy storage systems such as lithium-ion batteries, supercapacitors and beyond, because such hybridization can result in synergistic effects that combine the best merits of involved components and confer new functions and properties, thereby improving the charge/discharge efficiencies and capabilities, energy/power densities, and cycle life of these energy storage systems. This review will focus on diverse graphene hybridization principles and strategies for energy storage applications, and the proposed outline is as follows. First, graphene and its fundamental properties, followed by graphene hybrids and related hybridization motivation, are introduced. Second, the developed hybridization formulas of using graphene for lithium-ion batteries are systematically categorized from the viewpoint of material structure design, bulk electrode construction, and material/electrode collaborative engineering; the latest representative progress on anodes and cathodes of lithium-ion batteries will be reviewed following such classifications. Third, similar hybridization formulas for graphene-based supercapacitor electrodes will be summarized and discussed as well. Fourth, the recently emerging hybridization formulas for other graphene-based energy storage devices will be briefed in combination with typical examples. Finally, future prospects and directions on the exploration of graphene hybridization toward the design and construction of

  7. Automatic control of NASA Langley's 0.3-meter cryogenic test facility

    Science.gov (United States)

    Thibodeaux, J. J.; Balakrishna, S.

    1980-01-01

    Experience during the past 6 years of operation of the 0.3-meter transonic cryogenic tunnel at the NASA Langley Research Center has shown that there are problems associated with efficient operation and control of cryogenic tunnels using manual control schemes. This is due to the high degree of process crosscoupling between the independent control variables (temperature, pressure, and fan drive speed) and the desired test condition (Mach number and Reynolds number). One problem has been the inability to maintain long-term accurate control of the test parameters. Additionally, the time required to change from one test condition to another has proven to be excessively long and much less efficient than desirable in terms of liquid nitrogen and electrical power usage. For these reasons, studies have been undertaken to: (1) develop and validate a mathematical model of the 0.3-meter cryogenic tunnel process, (2) utilize this model in a hybrid computer simulation to design temperature and pressure feedback control laws, and (3) evaluate the adequacy of these control schemes by analysis of closed-loop experimental data. This paper will present the results of these studies.

  8. Solubility studies of inorganic–organic hybrid nanoparticle photoresists with different surface functional groups

    KAUST Repository

    Li, Li

    2016-01-01

    © 2016 The Royal Society of Chemistry. The solubility behavior of Hf and Zr based hybrid nanoparticles with different surface ligands in different concentrations of photoacid generator as potential EUV photoresists was investigated in detail. The nanoparticles regardless of core or ligand chemistry have a hydrodynamic diameter of 2-3 nm and a very narrow size distribution in organic solvents. The Hansen solubility parameters for nanoparticles functionalized with IBA and 2MBA have the highest contribution from the dispersion interaction than those with tDMA and MAA, which show more polar character. The nanoparticles functionalized with unsaturated surface ligands showed more apparent solubility changes after exposure to DUV than those with saturated ones. The solubility differences after exposure are more pronounced for films containing a higher amount of photoacid generator. The work reported here provides material selection criteria and processing strategies for the design of high performance EUV photoresists.

  9. Preparation of an amide group-connected graphene-polyaniline nanofiber hybrid and its application in supercapacitors.

    Science.gov (United States)

    Jianhua, Liu; Junwei, An; Yecheng, Zhou; Yuxiao, Ma; Mengliu, Li; Mei, Yu; Songmei, Li

    2012-06-27

    Polyaniline (PANI) nanofiber is grafted onto graphene to obtain a novel graphene-polyaniline (GP) hybrid. Graphene is activated using SOCl2 and reacts with PANI to form an amide group that intimately connects graphene and PANI. The existence of the amide group and its anchoring effect in the GP hybrid are confirmed and characterized by SEM, TEM, FT-IR, Raman, XPS and quantum chemistry analyses. Electrochemical tests reveal that the GP hybrid has high capacitance performances of 579.8 and 361.9 F g(-1) at current densities of 0.3 and 1 A g(-1). These values indicate superiority to materials interacted by van der Waals force. Long-term charge/discharge tests at high current densities show that the GP hybrid preserves 96% of its initial capacitance, demonstrating good electrochemical stability. The improved electrochemical performance suggests promising application of the GP hybrid in high-performance supercapacitors.

  10. Anticorrosive organic/inorganic hybrid coatings

    Science.gov (United States)

    Gao, Tongzhai

    Organic/inorganic hybrid coating system was developed for anticorrosion applications using polyurea, polyurethane or epoxide as the organic phase and polysiloxane, formed by sol-gel process, as the inorganic phase. Polyurea/polysiloxane hybrid coatings were formulated and moisture cured using HDI isocyanurate, alkoxysilane-functionalized HDI isocyanurate, and tetraethyl orthosilicate (TEOS) oligomers. Two urethanes were prepared using the same components as abovementioned in addition to the oligoesters derived from either cyclohexane diacids (CHDA) and 2-butyl-2-ethyl-1,3-propanediol (BEPD) or adipic acid (AA), isophthalic acid (IPA), 1,6-hexanediol (HD), and trimethylol propane (TMP). Accelerated weathering and outdoor exposure were performed to study the weatherability of the polyurethane/polysiloxane hybrid coating system. FTIR and solid-state 13C NMR revealed that the degradation of the hybrid coatings occurred at the urethane and ester functionalities of the organic phase. DMA and DSC analyses showed the glass transition temperature increased and broadened after weathering. SEM was employed to observe the change of morphology of the hybrid coatings and correlated with the gloss variation after weathering. Rutile TiO2 was formulated into polyurethane/polysiloxane hybrid coatings in order to investigate the effect of pigmentation on the coating properties and the sol-gel precursor. Chemical interaction between the TiO2 and the sol-gel precursor was investigated using solid-state 29Si NMR and XPS. The morphology, mechanical, viscoelastic, thermal properties of the pigmented coatings were evaluated as a function of pigmentation volume concentration (PVC). Using AFM and SEM, the pigment were observed to be well dispersed in the polymer matrix. The thermal stability, the tensile modulus and strength of the coatings were enhanced with increasing PVC, whereas the pull-off adhesion and flexibility were reduced with increasing PVC. Finally, the pigmented coatings were

  11. Integrative self-assembly of functional hybrid nanoconstructs by inorganic wrapping of single biomolecules, biomolecule arrays and organic supramolecular assemblies.

    Science.gov (United States)

    Patil, Avinash J; Li, Mei; Mann, Stephen

    2013-08-21

    Synthesis of functional hybrid nanoscale objects has been a core focus of the rapidly progressing field of nanomaterials science. In particular, there has been significant interest in the integration of evolutionally optimized biological systems such as proteins, DNA, virus particles and cells with functional inorganic building blocks to construct mesoscopic architectures and nanostructured materials. However, in many cases the fragile nature of the biomolecules seriously constrains their potential applications. As a consequence, there is an on-going quest for the development of novel strategies to modulate the thermal and chemical stabilities, and performance of biomolecules under adverse conditions. This feature article highlights new methods of "inorganic molecular wrapping" of single or multiple protein molecules, individual double-stranded DNA helices, lipid bilayer vesicles and self-assembled organic dye superstructures using inorganic building blocks to produce bio-inorganic nanoconstructs with core-shell type structures. We show that spatial isolation of the functional biological nanostructures as "armour-plated" enzyme molecules or polynucleotide strands not only maintains their intact structure and biochemical properties, but also enables the fabrication of novel hybrid nanomaterials for potential applications in diverse areas of bionanotechnology.

  12. Integrative self-assembly of functional hybrid nanoconstructs by inorganic wrapping of single biomolecules, biomolecule arrays and organic supramolecular assemblies

    Science.gov (United States)

    Patil, Avinash J.; Li, Mei; Mann, Stephen

    2013-07-01

    Synthesis of functional hybrid nanoscale objects has been a core focus of the rapidly progressing field of nanomaterials science. In particular, there has been significant interest in the integration of evolutionally optimized biological systems such as proteins, DNA, virus particles and cells with functional inorganic building blocks to construct mesoscopic architectures and nanostructured materials. However, in many cases the fragile nature of the biomolecules seriously constrains their potential applications. As a consequence, there is an on-going quest for the development of novel strategies to modulate the thermal and chemical stabilities, and performance of biomolecules under adverse conditions. This feature article highlights new methods of ``inorganic molecular wrapping'' of single or multiple protein molecules, individual double-stranded DNA helices, lipid bilayer vesicles and self-assembled organic dye superstructures using inorganic building blocks to produce bio-inorganic nanoconstructs with core-shell type structures. We show that spatial isolation of the functional biological nanostructures as ``armour-plated'' enzyme molecules or polynucleotide strands not only maintains their intact structure and biochemical properties, but also enables the fabrication of novel hybrid nanomaterials for potential applications in diverse areas of bionanotechnology.

  13. Comprehensive Benefit Evaluation of the Wind-PV-ES and Transmission Hybrid Power System Consideration of System Functionality and Proportionality

    Directory of Open Access Journals (Sweden)

    Huizheng Ji

    2017-01-01

    Full Text Available In the background of decreasing fossil fuels and increasing environmental pollution, the wind-photovoltaic energy storage and transmission hybrid power system (or called the wind-PV-ES and transmission hybrid system has become a strategic choice to achieve energy sustainability. However, the comprehensive benefit evaluation of such a combined power system is in a relatively blank state in China, which will hinder the reasonable and orderly development of this station. Four parts, the technical performance, economic benefit, ecological impact and social benefit, are considered in this paper, and a multi-angle evaluation index system of the wind-PV-ES and transmission system is designed. The projection pursuit model is used to evaluated system functionality conventionally; relative entropy theory is used to evaluate the system functionality simultaneously; and a comprehensive benefit evaluation model of the technique for order preference by similar to ideal solution (TOPSIS considering both system functionality and proportionality is constructed. Finally, the national demonstration station of the wind-PV-ES-transmission system is taken as an example to testify to the practicability and validity of the evaluation index system and model.

  14. Dietary supplementation with hybrid palm oil alters liver function in the common Marmoset.

    Science.gov (United States)

    Spreafico, Flavia; Sales, Rafael Carvalho; Gil-Zamorano, Judit; Medeiros, Priscylla da Costa; Latasa, Maria-Jesús; Lima, Monique Ribeiro; de Souza, Sergio Augusto Lopes; Martin-Hernández, Roberto; Gómez-Coronado, Diego; Iglesias-Gutierrez, Eduardo; Mantilla-Escalante, Diana C; das Graças Tavares do Carmo, Maria; Dávalos, Alberto

    2018-02-09

    Hybrid palm oil, which contains higher levels of oleic acid and lower saturated fatty acids in comparison with African palm oil, has been proposed to be somehow equivalent to extra virgin olive oil. However, the biological effects of its consumption are poorly described. Here we have explored the effects of its overconsumption on lipid metabolism in a non-human primate model, the common marmoset. Dietary supplementation of marmoset with hyperlipidic diet containing hybrid palm oil for 3 months did not modify plasma lipids levels, but increased glucose levels as compared to the supplementation with African palm oil. Liver volume was unexpectedly found to be more increased in marmosets consuming hybrid palm oil than in those consuming African palm oil. Hepatic total lipid content and circulating transaminases were dramatically increased in animals consuming hybrid palm oil, as well as an increased degree of fibrosis. Analysis of liver miRNAs showed a selective modulation of certain miRNAs by hybrid palm oil, some of which were predicted to target genes involved in cell adhesion molecules and peroxisomal pathways. Our data suggest that consumption of hybrid palm oil should be monitored carefully, as its overconsumption compared to that of African palm oil could involve important alterations to hepatic metabolism.

  15. Hybrid particles and associated methods

    Science.gov (United States)

    Fox, Robert V; Rodriguez, Rene; Pak, Joshua J; Sun, Chivin

    2015-02-10

    Hybrid particles that comprise a coating surrounding a chalcopyrite material, the coating comprising a metal, a semiconductive material, or a polymer; a core comprising a chalcopyrite material and a shell comprising a functionalized chalcopyrite material, the shell enveloping the core; or a reaction product of a chalcopyrite material and at least one of a reagent, heat, and radiation. Methods of forming the hybrid particles are also disclosed.

  16. Impact of Short- and Long-term Tai Chi Mind-Body Exercise Training on Cognitive Function in Healthy Adults: Results From a Hybrid Observational Study and Randomized Trial.

    Science.gov (United States)

    Walsh, Jacquelyn N; Manor, Brad; Hausdorff, Jeffrey; Novak, Vera; Lipsitz, Lewis; Gow, Brian; Macklin, Eric A; Peng, Chung-Kang; Wayne, Peter M

    2015-07-01

    Cognitive decline amongst older adults is a significant public health concern. There is growing interest in behavioral interventions, including exercise, for improving cognition. Studies to date suggest tai chi (TC) may be a safe and potentially effective exercise for preserving cognitive function with aging; however, its short-term and potential long-term impact on physically active, healthy adults is unclear. To compare differences in cognitive function among long-term TC expert practitioners and age-matched and gender-matched TC-naïve adults and to determine the effects of short-term TC training on measures of cognitive function in healthy, nonsedentary adults. A hybrid design including an observational comparison and a 2-arm randomized clinical trial (RCT). Healthy, nonsedentary, TC-naive adults (50 y-79 y) and age-matched and gender-matched long-term TC experts. A cross-sectional comparison of cognitive function in healthy TC-naïve (n=60) and TC expert (24.5 y ÷ 12 y experience; n=27) adults: TC-naïve adults then completed a 6-month, 2-arm, wait-list randomized clinical trial of TC training. Six measures of cognitive function were assessed for both cross-sectional and longitudinal comparisons. TC experts exhibited trends towards better scores on all cognitive measures, significantly so for category fluency (P=.01), as well as a composite z score summarizing all 6 cognitive assessments (P=.03). In contrast, random assignment to 6 months of TC training in TC-naïve adults did not significantly improve any measures of cognitive function. In healthy nonsedentary adults, long-term TC training may help preserve cognitive function; however, the effect of short-term TC training in healthy adults remains unclear. ClinicalTrials.gov NCT01340365.

  17. Functional Hybrid Biomaterials based on Peptide-Polymer Conjugates for Nanomedicine

    Science.gov (United States)

    Shu, Jessica Yo

    The focus of this dissertation is the design, synthesis and characterization of hybrid functional biomaterials based on peptide-polymer conjugates for nanomedicine. Generating synthetic materials with properties comparable to or superior than those found in nature has been a "holy grail" for the materials community. Man-made materials are still rather simplistic when compared to the chemical and structural complexity of a cell. Peptide-polymer conjugates have the potential to combine the advantages of the biological and synthetic worlds---that is they can combine the precise chemical structure and diverse functionality of biomolecules with the stability and processibility of synthetic polymers. As a new family of soft matter, they may lead to materials with novel properties that have yet to be realized with either of the components alone. In order for peptide-polymer conjugates to reach their full potential as useful materials, the structure and function of the peptide should be maintained upon polymer conjugation. The success in achieving desirable, functional assemblies relies on fundamentally understanding the interactions between each building block and delicately balancing and manipulating these interactions to achieve targeted assemblies without interfering with designed structures and functionalities. Such fundamental studies of peptide-polymer interactions were investigated as the nature of the polymer (hydrophilic vs. hydrophobic) and the site of its conjugation (end-conjugation vs. side-conjugation) were varied. The fundamental knowledge gained was then applied to the design of amphiphiles that self-assemble to form stable functional micelles. The micelles exhibited exceptional monodispersity and long-term stability, which is atypical of self-assembled systems. Thus such micelles based on amphiphilic peptide-polymer conjugates may meet many current demands in nanomedicine, in particular for drug delivery of hydrophobic anti-cancer therapeutics. Lastly

  18. Decompressive craniectomy in herpes simplex encephalitis

    Directory of Open Access Journals (Sweden)

    Muhammed Jasim Abdul Jalal

    2015-01-01

    Full Text Available Intracranial hypertension is a common cause of morbidity in herpes simplex encephalitis (HSE. HSE is the most common form of acute viral encephalitis. Hereby we report a case of HSE in which decompressive craniectomy was performed to treat refractory intracranial hypertension. A 32-year-old male presented with headache, vomiting, fever, and focal seizures involving the right upper limb. Cerebrospinal fluid-meningoencephalitic profile was positive for herpes simplex. Magnetic resonance image of the brain showed swollen and edematous right temporal lobe with increased signal in gray matter and subcortical white matter with loss of gray, white differentiation in T2-weighted sequences. Decompressive craniectomy was performed in view of refractory intracranial hypertension. Decompressive surgery for HSE with refractory hypertension can positively affect patient survival, with good outcomes in terms of cognitive functions.

  19. GalaxyDock BP2 score: a hybrid scoring function for accurate protein-ligand docking

    Science.gov (United States)

    Baek, Minkyung; Shin, Woong-Hee; Chung, Hwan Won; Seok, Chaok

    2017-07-01

    Protein-ligand docking is a useful tool for providing atomic-level understanding of protein functions in nature and design principles for artificial ligands or proteins with desired properties. The ability to identify the true binding pose of a ligand to a target protein among numerous possible candidate poses is an essential requirement for successful protein-ligand docking. Many previously developed docking scoring functions were trained to reproduce experimental binding affinities and were also used for scoring binding poses. However, in this study, we developed a new docking scoring function, called GalaxyDock BP2 Score, by directly training the scoring power of binding poses. This function is a hybrid of physics-based, empirical, and knowledge-based score terms that are balanced to strengthen the advantages of each component. The performance of the new scoring function exhibits significant improvement over existing scoring functions in decoy pose discrimination tests. In addition, when the score is used with the GalaxyDock2 protein-ligand docking program, it outperformed other state-of-the-art docking programs in docking tests on the Astex diverse set, the Cross2009 benchmark set, and the Astex non-native set. GalaxyDock BP2 Score and GalaxyDock2 with this score are freely available at http://galaxy.seoklab.org/softwares/galaxydock.html.

  20. Optimal energy management for a flywheel-based hybrid vehicle

    NARCIS (Netherlands)

    Berkel, van K.; Hofman, T.; Vroemen, B.G.; Steinbuch, M.

    2011-01-01

    This paper presents the modeling and design of an optimal Energy Management Strategy (EMS) for a flywheel-based hybrid vehicle, that does not use any electrical motor/generator, or a battery, for its hybrid functionalities. The hybrid drive train consists of only low-cost components, such as a

  1. Meiotic polyploidization with homoeologous recombination induced by caffeine treatment in interspecific lily hybrids

    NARCIS (Netherlands)

    Lim, K.B.; Barba Gonzalez, R.; Shujun Zhou,; Ramanna, M.S.; Tuyl, van J.M.

    2005-01-01

    Caffeine solution was injected into the flower bud to recover F, fertility of the intersectional diploid Lilium species hybrid (2n=2x=24). 0.3% of caffeine solution was the most effective concentration to produce fertile 2n-gametes. The male and female gametes had a range of fertility following

  2. Hybrid soft computing approaches research and applications

    CERN Document Server

    Dutta, Paramartha; Chakraborty, Susanta

    2016-01-01

    The book provides a platform for dealing with the flaws and failings of the soft computing paradigm through different manifestations. The different chapters highlight the necessity of the hybrid soft computing methodology in general with emphasis on several application perspectives in particular. Typical examples include (a) Study of Economic Load Dispatch by Various Hybrid Optimization Techniques, (b) An Application of Color Magnetic Resonance Brain Image Segmentation by ParaOptiMUSIG activation Function, (c) Hybrid Rough-PSO Approach in Remote Sensing Imagery Analysis,  (d) A Study and Analysis of Hybrid Intelligent Techniques for Breast Cancer Detection using Breast Thermograms, and (e) Hybridization of 2D-3D Images for Human Face Recognition. The elaborate findings of the chapters enhance the exhibition of the hybrid soft computing paradigm in the field of intelligent computing.

  3. Pulseshape characteristics of a 300 $\\mu$m PR03 R-measuring VELO sensor read out with a Beetle1.3 chip

    CERN Document Server

    Palacios, A; Buytaert, J; Borel, J; Collins, P; Eckstein, D; Eklund, L; Ferro-Luzzi, M; Jans, E; Ketel, T; Petrie, D; Pivk, M; Tobin, M

    2005-01-01

    The signal-to-noise, overspill and undershoot characteristics of a VELO module equipped with Beetle1.3 read-out chips have been measured using 120 GeV pions from the SPS test beam facility at CERN. The module consists of a PR03 n-on-n 300 $\\mu$m R measuring prototype sensor and a fully populated K03 hybrid. Results are presented for a single Beetle1.3 chip with a variety of chip parameter settings controlling the pre-amplifier and shaper currents and feedback voltages, with the objective of establishing the performance of the module and understanding its dependence on the read-out chip settings.

  4. Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures

    Directory of Open Access Journals (Sweden)

    Jacky Even

    2014-01-01

    Full Text Available Potentialities of density functional theory (DFT based methodologies are explored for photovoltaic materials through the modeling of the structural and optoelectronic properties of semiconductor hybrid organic-inorganic perovskites and GaAs/GaP heterostructures. They show how the properties of these bulk materials, as well as atomistic relaxations, interfaces, and electronic band-lineups in small heterostructures, can be thoroughly investigated. Some limitations of available standard DFT codes are discussed. Recent improvements able to treat many-body effects or based on density-functional perturbation theory are also reviewed in the context of issues relevant to photovoltaic technologies.

  5. Energy down converting organic fluorophore functionalized mesoporous silica hybrids for monolith-coated light emitting diodes

    Directory of Open Access Journals (Sweden)

    Markus Börgardts

    2017-04-01

    Full Text Available The covalent attachment of organic fluorophores in mesoporous silica matrices for usage as energy down converting phosphors without employing inorganic transition or rare earth metals is reported in this article. Triethoxysilylpropyl-substituted derivatives of the blue emitting perylene, green emitting benzofurazane, and red emitting Nile red were synthesized and applied in the synthesis of mesoporous hybrid materials by postsynthetic grafting to commercially available MCM-41. These individually dye-functionalized hybrid materials are mixed in variable ratios to furnish a powder capable of emitting white light with CIE chromaticity coordinates of x = 0.33, y = 0.33 and an external quantum yield of 4.6% upon irradiation at 410 nm. Furthermore, as a proof of concept two different device setups of commercially available UV light emitting diodes, are coated with silica monoliths containing the three triethoxysilylpropyl-substituted fluorophore derivatives. These coatings are able to convert the emitted UV light into light with correlated color temperatures of very cold white (41100 K, 10700 K as well as a greenish white emission with correlated color temperatures of about 5500 K.

  6. Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

    KAUST Repository

    Kö rzdö rfer, Thomas; Bredas, Jean-Luc

    2014-01-01

    -band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation

  7. Generalised Computability and Applications to Hybrid Systems

    DEFF Research Database (Denmark)

    Korovina, Margarita V.; Kudinov, Oleg V.

    2001-01-01

    We investigate the concept of generalised computability of operators and functionals defined on the set of continuous functions, firstly introduced in [9]. By working in the reals, with equality and without equality, we study properties of generalised computable operators and functionals. Also we...... propose an interesting application to formalisation of hybrid systems. We obtain some class of hybrid systems, which trajectories are computable in the sense of computable analysis. This research was supported in part by the RFBR (grants N 99-01-00485, N 00-01- 00810) and by the Siberian Branch of RAS (a...... grant for young researchers, 2000)...

  8. Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

    Science.gov (United States)

    Kesharwani, Manoj K; Brauer, Brina; Martin, Jan M L

    2015-03-05

    We have obtained uniform frequency scaling factors λ(harm) (for harmonic frequencies), λ(fund) (for fundamentals), and λ(ZPVE) (for zero-point vibrational energies (ZPVEs)) for the Weigend-Ahlrichs and other selected basis sets for MP2, SCS-MP2, and a variety of DFT functionals including double hybrids. For selected levels of theory, we have also obtained scaling factors for true anharmonic fundamentals and ZPVEs obtained from quartic force fields. For harmonic frequencies, the double hybrids B2PLYP, B2GP-PLYP, and DSD-PBEP86 clearly yield the best performance at RMSD = 10-12 cm(-1) for def2-TZVP and larger basis sets, compared to 5 cm(-1) at the CCSD(T) basis set limit. For ZPVEs, again, the double hybrids are the best performers, reaching root-mean-square deviations (RMSDs) as low as 0.05 kcal/mol, but even mainstream functionals like B3LYP can get down to 0.10 kcal/mol. Explicitly anharmonic ZPVEs only are marginally more accurate. For fundamentals, however, simple uniform scaling is clearly inadequate.

  9. Evolution and molecular control of hybrid incompatibility in plants

    Directory of Open Access Journals (Sweden)

    Chen Chen

    2016-08-01

    Full Text Available Postzygotic reproductive isolation (RI plays an important role in speciation. According to the stage at which it functions and the symptoms it displays, postzygotic RI can be called hybrid inviability, hybrid weakness or necrosis, hybrid sterility, or hybrid breakdown. In this review, we summarized new findings about hybrid incompatibilities in plants, most of which are from studies on Arabidopsis and rice. Recent progress suggests that hybrid incompatibility is a by-product of co-evolution either with parasitic selfish elements in the genome or with invasive microbes in the natural environment. We discuss the environmental influences on the expression of hybrid incompatibility and the possible effects of environment-dependent hybrid incompatibility on sympatric speciation. We also discuss the role of domestication on the evolution of hybrid incompatibilities.

  10. Diffusion of interstitial oxygen in silicon and germanium: a hybrid functional study

    International Nuclear Information System (INIS)

    Colleoni, Davide; Pasquarello, Alfredo

    2016-01-01

    The minimum-energy paths for the diffusion of an interstitial O atom in silicon and germanium are studied through the nudged-elastic-band method and hybrid functional calculations. The reconsideration of the diffusion of O in silicon primarily serves the purpose of validating the procedure for studying the O diffusion in germanium. Our calculations show that the minimum energy path goes through an asymmetric transition state in both silicon and germanium. The stability of these transition states is found to be enhanced by the generation of unpaired electrons in the highest occupied single-particle states. Calculated energy barriers are 2.54 and 2.14 eV for Si and Ge, in very good agreement with corresponding experimental values of 2.53 and 2.08 eV, respectively. (paper)

  11. Hybrid colloidal plasmonic-photonic crystals.

    Science.gov (United States)

    Romanov, Sergei G; Korovin, Alexander V; Regensburger, Alois; Peschel, Ulf

    2011-06-17

    We review the recently emerged class of hybrid metal-dielectric colloidal photonic crystals. The hybrid approach is understood as the combination of a dielectric photonic crystal with a continuous metal film. It allows to achieve a strong modification of the optical properties of photonic crystals by involving the light scattering at electronic excitations in the metal component into moulding of the light flow in series to the diffraction resonances occurring in the body of the photonic crystal. We consider different realizations of hybrid plasmonic-photonic crystals based on two- and three-dimensional colloidal photonic crystals in association with flat and corrugated metal films. In agreement with model calculations, different resonance phenomena determine the optical response of hybrid crystals leading to a broadly tuneable functionality of these crystals. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Synergistic effect of cellulose nanocrystals/graphene oxide nanosheets as functional hybrid nanofiller for enhancing properties of PVA nanocomposites.

    Science.gov (United States)

    El Miri, Nassima; El Achaby, Mounir; Fihri, Aziz; Larzek, Mohamed; Zahouily, Mohamed; Abdelouahdi, Karima; Barakat, Abdellatif; Solhy, Abderrahim

    2016-02-10

    Novel functional hybrid nanofillers composed of cellulose nanocrystals (CNC) and graphene oxide nanosheets (GON), at different weight ratios (2:1, 1:1 and 1:2), were successfully prepared and characterized, and their synergistic effect in enhancing the properties of poly(vinyl alcohol) (PVA) nanocomposites was investigated. Due to the synergistic reinforcement, it was found that the Young's modulus, tensile strength and toughness of the PVA nanocomposite containing 5 wt% hybrid nanofiller (1:2) were significantly improved by 320%, 124% and 159%, respectively; and the elongation at break basically remained compared to the neat PVA matrix. In addition, the glass and melting temperatures as well as the moisture sorption of nanocomposites were also enhanced. This synergistic effect improved the dispersion homogeneity by avoiding the agglomeration phenomenon of nanofillers within the polymer matrix, resulting in nanocomposites with largely enhanced properties compared to those prepared from single nanofiller (CNC or GON). The preparation of these hybrid nanofillers and their incorporation into a polymer provided a novel method for the development of novel multifunctional nanocomposites based on the combination of existing nanomaterials. Copyright © 2015 Elsevier Ltd. All rights reserved.

  13. Diaphite, a new type of surface with mixed sp{sup 2}-sp{sup 3} hybridization for adsorption and functionalization

    Energy Technology Data Exchange (ETDEWEB)

    Radosinski, Lukasz, E-mail: lukasz.radosinski@pwr.edu.pl [Wroclaw University of Science and Technology, Chemistry Department, Group of Bioprocess and Biomedical Engineering, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland); Formalik, Filip [Wroclaw University of Science and Technology, Chemistry Department, Group of Bioprocess and Biomedical Engineering, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland); Olejniczak, Adam [Department of Spectroscopy of Excited States, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okolna 2, 50-422 Wroclaw (Poland); Radosz, Andrzej [Wroclaw University of Science and Technology, Faculty of Fundamental Problems of Technology, Department of Quantum Technologies, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland)

    2017-05-15

    Highlights: • Recent discoveries show a possibility of photoinduced formation of a structure of mixed sp{sub 2}-sp{sub 3} hybridization out of graphite and graphene–diaphite. • Ab initio and molecular mechanics calculations indicate that the surface exhibits large enhancement of binding energy due to favorable sp{sub 3} like hybridization. • The binding energy varies upon configuration of occupied adsorption sites and the adsorption sites form a regular bed-like matrix. - Abstract: We theoretically study a new carbon phase with mixed sp{sup 2}-sp{sup 3} bond hybridization called diaphite. Using ab initio calculations and the adaptive intermolecular reactive bond order (AIREBO) potential approach, we show that the surface of this structure exhibits enhanced adsorption capabilities. Specifically, using hydrogen as a test adsorbate, we calculate that the chemical binding energy, depending on the configuration of hydrogen atoms, varies from 2.08 to 2.9 eV. Furthermore, the adsorption sites form a regular matrix; thus, we postulate that this new stable carbon phase may be a universal matrix for functionalization.

  14. Preparation and Physicochemical Properties of Functionalized Silica/Octamethacryl-Silsesquioxane Hybrid Systems

    Directory of Open Access Journals (Sweden)

    Karolina Szwarc-Rzepka

    2013-01-01

    Full Text Available Alkoxysilane-grafted silica/polyhedral oligomeric silsesquioxane with methacryl substituents (SiO2/silane/POSS hybrid material was synthesized according to hydrolyzation and condensation reactions in the so-called “bifunctionalization process.” It is a new attractive system because of its physicochemical, especially thermal and structural, properties. This innovative method of preparation as well as specific physicochemical and useful properties determine the potential applications of such products in many industries. The structure and physicochemical parameters of obtained hybrid systems were characterized using infrared spectroscopy (FTIR, 13C and 29Si solid-state nuclear magnetic resonance (CP MAS NMR, and thermal analysis. The mechanism of bifunctionalization reaction was proposed. The chemical immobilization of silane coupling agent and Methacryl POSS onto silica support surface was noted during the study. Those changes caused a significant increase in the hydrophobic character of fillers obtained. Moreover, changes in thermal stability of SiO2/silane/POSS hybrid systems in comparison to pure POSS modifier were also observed.

  15. Feedback error learning controller for functional electrical stimulation assistance in a hybrid robotic system for reaching rehabilitation

    Directory of Open Access Journals (Sweden)

    Francisco Resquín

    2016-07-01

    Full Text Available Hybrid robotic systems represent a novel research field, where functional electrical stimulation (FES is combined with a robotic device for rehabilitation of motor impairment. Under this approach, the design of robust FES controllers still remains an open challenge. In this work, we aimed at developing a learning FES controller to assist in the performance of reaching movements in a simple hybrid robotic system setting. We implemented a Feedback Error Learning (FEL control strategy consisting of a feedback PID controller and a feedforward controller based on a neural network. A passive exoskeleton complemented the FES controller by compensating the effects of gravity. We carried out experiments with healthy subjects to validate the performance of the system. Results show that the FEL control strategy is able to adjust the FES intensity to track the desired trajectory accurately without the need of a previous mathematical model.

  16. Biodistribution and Pharmacokinetics Study of siRNA-loaded Anti-NTSR1-mAb-functionalized Novel Hybrid Nanoparticles in a Metastatic Orthotopic Murine Lung Cancer Model

    Directory of Open Access Journals (Sweden)

    Maryna Perepelyuk

    2016-01-01

    Full Text Available Small interfering RNA (siRNA is effective in silencing critical molecular pathways in cancer. The use of this tool as a treatment modality is limited by lack of an intelligent carrier system to enhance the preferential delivery of this molecule to specific targets in vivo. In the present study, the in vivo behavior of novel anti-NTSR1-mAb-functionalized antimutant K-ras siRNA-loaded hybrid nanoparticles, delivered by i.p. injection to non-small-cell lung cancer in mice models, was investigated and compared to that of a naked siRNA formulation. The siRNA in anti-NTSR1-mAb-functionalized hybrid nanoparticles was preferentially accumulated in tumor-bearing lungs and metastasized tumor for at least 48 hours while the naked siRNA formulation showed lack of preferential accumulation in all of the organs monitored. The plasma terminal half-life of nanoparticle-delivered siRNA was 11 times higher (17–1.5 hours than that of the naked siRNA formulation. The mean residence time and AUClast were 3.4 and 33 times higher than the corresponding naked siRNA formulation, respectively. High-performance liquid chromatography analysis showed that the hybrid nanoparticle carrier system protected the encapsulated siRNA against degradation in vivo. Our novel anti-NTSR1-mAb-functionalized hybrid nanoparticles provide a useful platform for in vivo targeting of siRNA for both experimental and clinical purposes.

  17. Improved functionality of graphene and carbon nanotube hybrid foam architecture by UV-ozone treatment

    Science.gov (United States)

    Wang, Wei; Ruiz, Isaac; Lee, Ilkeun; Zaera, Francisco; Ozkan, Mihrimah; Ozkan, Cengiz S.

    2015-04-01

    Optimization of the electrode/electrolyte double-layer interface is a key factor for improving electrode performance of aqueous electrolyte based supercapacitors (SCs). Here, we report the improved functionality of carbon materials via a non-invasive, high-throughput, and inexpensive UV generated ozone (UV-ozone) treatment. This process allows precise tuning of the graphene and carbon nanotube hybrid foam (GM) transitionally from ultrahydrophobic to hydrophilic within 60 s. The continuous tuning of surface energy can be controlled by simply varying the UV-ozone exposure time, while the ozone-oxidized carbon nanostructure maintains its integrity. Symmetric SCs based on the UV-ozone treated GM foam demonstrated enhanced rate performance. This technique can be readily applied to other CVD-grown carbonaceous materials by taking advantage of its ease of processing, low cost, scalability, and controllability.Optimization of the electrode/electrolyte double-layer interface is a key factor for improving electrode performance of aqueous electrolyte based supercapacitors (SCs). Here, we report the improved functionality of carbon materials via a non-invasive, high-throughput, and inexpensive UV generated ozone (UV-ozone) treatment. This process allows precise tuning of the graphene and carbon nanotube hybrid foam (GM) transitionally from ultrahydrophobic to hydrophilic within 60 s. The continuous tuning of surface energy can be controlled by simply varying the UV-ozone exposure time, while the ozone-oxidized carbon nanostructure maintains its integrity. Symmetric SCs based on the UV-ozone treated GM foam demonstrated enhanced rate performance. This technique can be readily applied to other CVD-grown carbonaceous materials by taking advantage of its ease of processing, low cost, scalability, and controllability. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr06795a

  18. Numerical solution to generalized Burgers'-Fisher equation using Exp-function method hybridized with heuristic computation.

    Science.gov (United States)

    Malik, Suheel Abdullah; Qureshi, Ijaz Mansoor; Amir, Muhammad; Malik, Aqdas Naveed; Haq, Ihsanul

    2015-01-01

    In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE) through substitution is converted into a nonlinear ordinary differential equation (NODE). The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA) is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM), homotopy perturbation method (HPM), and optimal homotopy asymptotic method (OHAM), show that the suggested scheme is fairly accurate and viable for solving such problems.

  19. Numerical solution to generalized Burgers'-Fisher equation using Exp-function method hybridized with heuristic computation.

    Directory of Open Access Journals (Sweden)

    Suheel Abdullah Malik

    Full Text Available In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE through substitution is converted into a nonlinear ordinary differential equation (NODE. The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM, homotopy perturbation method (HPM, and optimal homotopy asymptotic method (OHAM, show that the suggested scheme is fairly accurate and viable for solving such problems.

  20. Elasticity-based development of functionally enhanced multicellular 3D liver encapsulated in hybrid hydrogel.

    Science.gov (United States)

    Lee, Ho-Joon; Son, Myung Jin; Ahn, Jiwon; Oh, Soo Jin; Lee, Mihee; Kim, Ansoon; Jeung, Yun-Ji; Kim, Han-Gyeul; Won, Misun; Lim, Jung Hwa; Kim, Nam-Soon; Jung, Cho-Rock; Chung, Kyung-Sook

    2017-12-01

    Current in vitro liver models provide three-dimensional (3-D) microenvironments in combination with tissue engineering technology and can perform more accurate in vivo mimicry than two-dimensional models. However, a human cell-based, functionally mature liver model is still desired, which would provide an alternative to animal experiments and resolve low-prediction issues on species differences. Here, we prepared hybrid hydrogels of varying elasticity and compared them with a normal liver, to develop a more mature liver model that preserves liver properties in vitro. We encapsulated HepaRG cells, either alone or with supporting cells, in a biodegradable hybrid hydrogel. The elastic modulus of the 3D liver dynamically changed during culture due to the combined effects of prolonged degradation of hydrogel and extracellular matrix formation provided by the supporting cells. As a result, when the elastic modulus of the 3D liver model converges close to that of the in vivo liver (≅ 2.3 to 5.9 kPa), both phenotypic and functional maturation of the 3D liver were realized, while hepatic gene expression, albumin secretion, cytochrome p450-3A4 activity, and drug metabolism were enhanced. Finally, the 3D liver model was expanded to applications with embryonic stem cell-derived hepatocytes and primary human hepatocytes, and it supported prolonged hepatocyte survival and functionality in long-term culture. Our model represents critical progress in developing a biomimetic liver system to simulate liver tissue remodeling, and provides a versatile platform in drug development and disease modeling, ranging from physiology to pathology. We provide a functionally improved 3D liver model that recapitulates in vivo liver stiffness. We have experimentally addressed the issues of orchestrated effects of mechanical compliance, controlled matrix formation by stromal cells in conjunction with hepatic differentiation, and functional maturation of hepatocytes in a dynamic 3D

  1. Efficiency of SPIONs functionalized with polyethylene glycol bis(amine) for heavy metal removal

    Energy Technology Data Exchange (ETDEWEB)

    Wanna, Yongyuth, E-mail: yongyuth.wanna@gmail.com [College of KMITL Nanotechnology, King Mongkut' s Institute of Technology Ladkrabang, Chalongkrung Rd., Ladkrabang, Bangkok 10520 (Thailand); Nara Machinery Co., Ltd., 2-5-7, Jonan-Jima, Ohta-ku, Tokyo 143-0002 (Japan); Chindaduang, Anon; Tumcharern, Gamolwan [National Nanotechnology Center (NANOTEC), 111 Thailand Science Park, Pahol Yothin Rd, Klong Luang, Pathum Thani 12120 (Thailand); Phromyothin, Darinee [College of KMITL Nanotechnology, King Mongkut' s Institute of Technology Ladkrabang, Chalongkrung Rd., Ladkrabang, Bangkok 10520 (Thailand); Porntheerapat, Supanit [NECTEC, National Science and Technology Development Agency (NSTDA), 112 Thailand Science Park, Phahonyothin Rd., Khlong Nueng, Khlong Luang, Pathum Thani 12120 (Thailand); Nukeaw, Jiti [College of KMITL Nanotechnology, King Mongkut' s Institute of Technology Ladkrabang, Chalongkrung Rd., Ladkrabang, Bangkok 10520 (Thailand); Hofmann, Heirich [Laboratory of Powder Technology, Ecole Polytechnique Fédérale de Lausanne (Switzerland); Pratontep, Sirapat [College of KMITL Nanotechnology, King Mongkut' s Institute of Technology Ladkrabang, Chalongkrung Rd., Ladkrabang, Bangkok 10520 (Thailand)

    2016-09-15

    Hybrid magnetic nanoparticles based on poly(methylmethacrylate) (PMMA) and super-paramagnetic iron oxide nanopaticles (SPIONs) with selective surface modification has been developed for heavy metal removal by applying external magnetic fields. The nanoparticles were prepared by the emulsion polymerization technique in an aqueous suspension of SPIONs. The hydrolysis of carboxyl functional group was then applied for grafting polyethylene glycol bis(amine)(PEG-bis(amine)) onto the PMMA-coated SPIONs. The morphology, the chemical structure and the magnetic properties of the grafted nanoparticles were investigated. The efficiency of the hybrid nanoparticles for heavy metal removal were conducted on Pb(II), Hg(II), Cu(II) and Co(II) in aqueous solutions.The metal concentration in the solutions after separation by the hybrid nanoparticles was determined by inductively coupled plasma optical emission spectrometer (ICP-OES). The results show the heavy metal uptake ratios of 0.08, 0.04, 0.03, and 0.01 mM per gramme of the grafted SPIONs for Pb(II), Hg(II), Cu(II), and Co(II), respectively. A competitive removal of Cu(II), Pb(II), Co(II) and Hg(II) ions in mixed metal salt solutions has also been studied.The heavy metal removal efficiency of the hybrid nanoparitcles was found to depend on the cation radius, in accordance with capture of metal ions by the amine group. - Highlights: • We synthesis hybrid magnetic nanoparticles for heavy metal removal. • The efficiency of hybrid nanoparticles for heavy metal removal is proposed. • We investigated the characteristic of hybrid nanoparticle. • The heavy metal removal efficiency of the hybrid nanoparticle was founded that depend on the heavy metal cation radius.

  2. Performances Study of a Hybrid Rocket Engine

    Directory of Open Access Journals (Sweden)

    Adrian-Nicolae BUTURACHE

    2018-06-01

    Full Text Available This paper presents a study which analyses the functioning and performances optimization of a hybrid rocket engine based on gaseous oxygen and polybutadiene polymer (HTPB. Calculations were performed with NASA CEA software in order to obtain the parameters resulted following the combustion process. Using these parameters, the main parameters of the hybrid rocket engine were optimized. Using the calculus previously stated, an experimental rocket engine producing 100 N of thrust was pre-dimensioned, followed by an optimization of the rocket engine as a function of several parameters. Having the geometry and the main parameters of the hybrid rocket engine combustion process, numerical simulations were performed in the CFX – ANSYS commercial software, which allowed visualizing the flow field and the jet expansion. Finally, the analytical calculus was validated through numerical simulations.

  3. Cooperative Control for A Hybrid Rehabilitation System Combining Functional Electrical Stimulation and Robotic Exoskeleton

    Directory of Open Access Journals (Sweden)

    Dingguo Zhang

    2017-12-01

    Full Text Available Functional electrical stimulation (FES and robotic exoskeletons are two important technologies widely used for physical rehabilitation of paraplegic patients. We developed a hybrid rehabilitation system (FEXO Knee that combined FES and an exoskeleton for swinging movement control of human knee joints. This study proposed a novel cooperative control strategy, which could realize arbitrary distribution of torque generated by FES and exoskeleton, and guarantee harmonic movements. The cooperative control adopted feedfoward control for FES and feedback control for exoskeleton. A parameter regulator was designed to update key parameters in real time to coordinate FES controller and exoskeleton controller. Two muscle groups (quadriceps and hamstrings were stimulated to generate active torque for knee joint in synchronization with torque compensation from exoskeleton. The knee joint angle and the interactive torque between exoskeleton and shank were used as feedback signals for the control system. Central pattern generator (CPG was adopted that acted as a phase predictor to deal with phase confliction of motor patterns, and realized synchronization between the two different bodies (shank and exoskeleton. Experimental evaluation of the hybrid FES-exoskeleton system was conducted on five healthy subjects and four paraplegic patients. Experimental results and statistical analysis showed good control performance of the cooperative control on torque distribution, trajectory tracking, and phase synchronization.

  4. Mesenchymal stem cells generate distinct functional hybrids in vitro via cell fusion or entosis.

    Science.gov (United States)

    Sottile, Francesco; Aulicino, Francesco; Theka, Ilda; Cosma, Maria Pia

    2016-11-09

    Homotypic and heterotypic cell-to-cell fusion are key processes during development and tissue regeneration. Nevertheless, aberrant cell fusion can contribute to tumour initiation and metastasis. Additionally, a form of cell-in-cell structure called entosis has been observed in several human tumours. Here we investigate cell-to-cell interaction between mouse mesenchymal stem cells (MSCs) and embryonic stem cells (ESCs). MSCs represent an important source of adult stem cells since they have great potential for regenerative medicine, even though they are also involved in cancer progression. We report that MSCs can either fuse forming heterokaryons, or be invaded by ESCs through entosis. While entosis-derived hybrids never share their genomes and induce degradation of the target cell, fusion-derived hybrids can convert into synkaryons. Importantly we show that hetero-to-synkaryon transition occurs through cell division and not by nuclear membrane fusion. Additionally, we also observe that the ROCK-actin/myosin pathway is required for both fusion and entosis in ESCs but only for entosis in MSCs. Overall, we show that MSCs can undergo fusion or entosis in culture by generating distinct functional cellular entities. These two processes are profoundly different and their outcomes should be considered given the beneficial or possible detrimental effects of MSC-based therapeutic applications.

  5. Cooperative Control for A Hybrid Rehabilitation System Combining Functional Electrical Stimulation and Robotic Exoskeleton.

    Science.gov (United States)

    Zhang, Dingguo; Ren, Yong; Gui, Kai; Jia, Jie; Xu, Wendong

    2017-01-01

    Functional electrical stimulation (FES) and robotic exoskeletons are two important technologies widely used for physical rehabilitation of paraplegic patients. We developed a hybrid rehabilitation system (FEXO Knee) that combined FES and an exoskeleton for swinging movement control of human knee joints. This study proposed a novel cooperative control strategy, which could realize arbitrary distribution of torque generated by FES and exoskeleton, and guarantee harmonic movements. The cooperative control adopted feedfoward control for FES and feedback control for exoskeleton. A parameter regulator was designed to update key parameters in real time to coordinate FES controller and exoskeleton controller. Two muscle groups (quadriceps and hamstrings) were stimulated to generate active torque for knee joint in synchronization with torque compensation from exoskeleton. The knee joint angle and the interactive torque between exoskeleton and shank were used as feedback signals for the control system. Central pattern generator (CPG) was adopted that acted as a phase predictor to deal with phase confliction of motor patterns, and realized synchronization between the two different bodies (shank and exoskeleton). Experimental evaluation of the hybrid FES-exoskeleton system was conducted on five healthy subjects and four paraplegic patients. Experimental results and statistical analysis showed good control performance of the cooperative control on torque distribution, trajectory tracking, and phase synchronization.

  6. Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory

    Science.gov (United States)

    Zahedifar, Maedeh; Kratzer, Peter

    2018-01-01

    Various ab initio approaches to the band structure of A NiSn and A CoSb half-Heusler compounds (A = Ti, Zr, Hf) are compared and their consequences for the prediction of thermoelectric properties are explored. Density functional theory with the generalized-gradient approximation (GGA), as well as the hybrid density functional HSE06 and ab initio many-body perturbation theory in the form of the G W0 approach, are employed. The G W0 calculations confirm the trend of a smaller band gap (0.75 to 1.05 eV) in A NiSn compared to the A CoSb compounds (1.13 to 1.44 eV) already expected from the GGA calculations. While in A NiSn materials the G W0 band gap is 20% to 50% larger than in HSE06, the fundamental gap of A CoSb materials is smaller in G W0 compared to HSE06. This is because G W0 , similar to PBE, locates the valence band maximum at the L point of the Brillouin zone, whereas it is at the Γ point in the HSE06 calculations. The differences are attributed to the observation that the relative positions of the d levels of the transition metal atoms vary among the different methods. Using the calculated band structures and scattering rates taking into account the band effective masses at the extrema, the Seebeck coefficients, thermoelectric power factors, and figures of merit Z T are predicted for all six half-Heusler compounds. Comparable performance is predicted for the n -type A NiSn materials, whereas clear differences are found for the p -type A CoSb materials. Using the most reliable G W0 electronic structure, ZrCoSb is predicted to be the most efficient material with a power factor of up to 0.07 W/(K2 m) at a temperature of 600 K. We find strong variations among the different ab initio methods not only in the prediction of the maximum power factor and Z T value of a given material, but also in comparing different materials to each other, in particular in the p -type thermoelectric materials. Thus we conclude that the most elaborate, but also most costly G W0

  7. Preparation and antibacterial properties of hybrid-zirconia films with silver nanoparticles

    International Nuclear Information System (INIS)

    Azócar, Ignacio; Vargas, Esteban; Duran, Nicole; Arrieta, Abel; González, Evelyn

    2012-01-01

    The antimicrobial effect of incorporating silver nanoparticles (AgNps) into zirconia matrix–polyether glycol was studied. AgNps of 4–6 nm in size were synthesized using the inverse micelles method, and different doses of metallic nanoparticles were incorporated into zirconia–polyether glycol mixtures during the ageing procedure. Atomic force microscopy (AFM) of the modified hybrid film showed a homogenous distribution of 20–80 nm diameter AgNps, indicating agglomeration of these structures during film modification; such agglomerations were greater when increasing the dosage of the colloidal system. The AgNps-hybrid films showed higher antimicrobial activity against Gram-positive bacteria than for Gram-negative bacteria. Hybrid films prepared with dioctyl sodium sulfosuccinate (AOT) stabilized AgNps presented enhanced antibacterial activity compared to that obtained through the addition of a high AgNO 3 concentration (0.3 wt%). -- Graphical abstract: Atomic Force Micrographs, top and cross section view, showing silver nanoparticles embedded in a zirconia–polyether glycol hybrid film. Highlights: ► Antibacterial activity of films (zirconia–polyether glycol) modified with silver nanoparticles. ► Biofilm formation is prevented. ► High sensibility against gram positive bacteria.

  8. Preparation and antibacterial properties of hybrid-zirconia films with silver nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Azocar, Ignacio, E-mail: manuel.azocar@usach.cl [Departamento de Quimica de los Materiales, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, USACH, Avenida Bernardo O' Higgins 3363, Casilla 40, Correo 33, Santiago (Chile); Vargas, Esteban [Facultad de Ingenieria, Departamento de Metalurgia, Universidad de Santiago de Chile, USACH (Chile); Duran, Nicole [Departamento de Quimica de los Materiales, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, USACH, Avenida Bernardo O' Higgins 3363, Casilla 40, Correo 33, Santiago (Chile); Arrieta, Abel [Departamento de Biologia, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, USACH (Chile); Gonzalez, Evelyn [Departamento de Quimica de los Materiales, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, USACH, Avenida Bernardo O' Higgins 3363, Casilla 40, Correo 33, Santiago (Chile); Facultad de Ingenieria, Departamento de Metalurgia, Universidad de Santiago de Chile, USACH (Chile); Departamento de Biologia, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, USACH (Chile); Departamento de Quimica Farmacologica y Toxicologica, Facultad de Ciencias Quimicas, Universidad de Chile, Sergio Livingstone Polhammer 1007, Santiago (Chile); and others

    2012-11-15

    The antimicrobial effect of incorporating silver nanoparticles (AgNps) into zirconia matrix-polyether glycol was studied. AgNps of 4-6 nm in size were synthesized using the inverse micelles method, and different doses of metallic nanoparticles were incorporated into zirconia-polyether glycol mixtures during the ageing procedure. Atomic force microscopy (AFM) of the modified hybrid film showed a homogenous distribution of 20-80 nm diameter AgNps, indicating agglomeration of these structures during film modification; such agglomerations were greater when increasing the dosage of the colloidal system. The AgNps-hybrid films showed higher antimicrobial activity against Gram-positive bacteria than for Gram-negative bacteria. Hybrid films prepared with dioctyl sodium sulfosuccinate (AOT) stabilized AgNps presented enhanced antibacterial activity compared to that obtained through the addition of a high AgNO{sub 3} concentration (0.3 wt%). -- Graphical abstract: Atomic Force Micrographs, top and cross section view, showing silver nanoparticles embedded in a zirconia-polyether glycol hybrid film. Highlights: Black-Right-Pointing-Pointer Antibacterial activity of films (zirconia-polyether glycol) modified with silver nanoparticles. Black-Right-Pointing-Pointer Biofilm formation is prevented. Black-Right-Pointing-Pointer High sensibility against gram positive bacteria.

  9. Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

    OpenAIRE

    Su, Julius T.; Xu, Xin; Goddard, William A., III

    2004-01-01

    We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab initio method today for calculating accurate water cluster structures and energies. We compare X3LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (n = 2−6, 8), MP2 with basis set superposition error (BSSE)...

  10. The effect of concentration ratio and type of functional group on synthesis of CNT-ZnO hybrid nanomaterial by an in situ sol-gel process

    Science.gov (United States)

    Hosseini Largani, Sekineh; Akbarzadeh Pasha, Mohammad

    2017-12-01

    In this research, MWCNT-ZnO hybrid nanomaterials were synthesized by a simple sol-gel process using Zn(CH3COO)2·2H2O and functionalized MWCNT with carboxyl(COOH) and hydroxyl(OH) groups. Three different mass ratios of MWCNT:ZnO = 3:1, 1:1 and 1:3 were examined. The prepared nanomaterials were characterized by field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX) and Fourier transform infrared spectroscopy (FTIR). Successful growth of MWCNT-ZnO hybrids for both COOH and OH functional groups and all the three mass ratios were obtained. The ZnO nanoparticles attached on the surfaces of CNTs have rather spherical shapes and hexagonal crystal structure. By increasing the concentration of ZnO, the number and average size of ZnO nanoparticles decorated the body of CNTs in hybrid structures increase. By increasing the ZnO precursor, the distribution of ZnO nanoparticles that appeared on the surface of CNTs becomes more uniform. The SEM observation beside EDX analysis revealed that at the same concentration ratio the amount of ZnO loading on the surface of MWCNT-COOH is more than MWCNT-OH. Moreover, the average size of ZnO nanoparticles attached on the surface of COOH functionalized CNTs is relatively smaller than that of OH functionalized ones.

  11. Optically controlled redshift switching effects in hybrid fishscale metamaterials

    Science.gov (United States)

    Wang, Yu; Zhu, Jinwei; Zhang, Hao; Zhang, Wenxing; Dong, Guohua; Ye, Peng; Lv, Tingting; Zhu, Zheng; Li, Yuxiang; Guan, Chunying; Shi, Jinhui

    2018-05-01

    We numerically demonstrate optically controlled THz response in a hybrid fishscale metamaterial with embedded photoconductive silicon at oblique incidence of TE wave. The oblique incidence allows excitation of Fano-type trapped mode resonance in a 2-fold rotational symmetric metamaterial. The hybrid fishscale metamaterial exhibits an optically controlled redshift switching effect in the THz range. The switching effect is dominated by the conductivity of the silicon instead of mechanically adjusting angles of incidence. The tuning frequency range is up to 0.3THz with a large modulation depth and high transmission in the "ON" state. The fishscale metamaterial-based switching has been experimentally verified by its microwave counterpart integrated by variable resistors. Our work provides an alternative route to realize tunable Fano-type response in metamaterials and is of importance to active manipulation, sensing and switching of THz waves in practical applications.

  12. 40 CFR 192.03 - Monitoring.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Monitoring. 192.03 Section 192.03... of Residual Radioactive Materials from Inactive Uranium Processing Sites § 192.03 Monitoring. A groundwater monitoring plan shall be implemented, to be carried out over a period of time commencing upon...

  13. Stability analysis of hybrid-driven underwater glider

    Science.gov (United States)

    Niu, Wen-dong; Wang, Shu-xin; Wang, Yan-hui; Song, Yang; Zhu, Ya-qiang

    2017-10-01

    Hybrid-driven underwater glider is a new type of unmanned underwater vehicle, which combines the advantages of autonomous underwater vehicles and traditional underwater gliders. The autonomous underwater vehicles have good maneuverability and can travel with a high speed, while the traditional underwater gliders are highlighted by low power consumption, long voyage, long endurance and good stealth characteristics. The hybrid-driven underwater gliders can realize variable motion profiles by their own buoyancy-driven and propeller propulsion systems. Stability of the mechanical system determines the performance of the system. In this paper, the Petrel-II hybrid-driven underwater glider developed by Tianjin University is selected as the research object and the stability of hybrid-driven underwater glider unitedly controlled by buoyancy and propeller has been targeted and evidenced. The dimensionless equations of the hybrid-driven underwater glider are obtained when the propeller is working. Then, the steady speed and steady glide path angle under steady-state motion have also been achieved. The steady-state operating conditions can be calculated when the hybrid-driven underwater glider reaches the desired steady-state motion. And the steadystate operating conditions are relatively conservative at the lower bound of the velocity range compared with the range of the velocity derived from the method of the composite Lyapunov function. By calculating the hydrodynamic coefficients of the Petrel-II hybrid-driven underwater glider, the simulation analysis has been conducted. In addition, the results of the field trials conducted in the South China Sea and the Danjiangkou Reservoir of China have been presented to illustrate the validity of the analysis and simulation, and to show the feasibility of the method of the composite Lyapunov function which verifies the stability of the Petrel-II hybrid-driven underwater glider.

  14. Anatomy of FD-term hybrid inflation

    International Nuclear Information System (INIS)

    Garbrecht, Bjoern; Pallis, Constantinos; Pilaftsis, Apostolos

    2006-01-01

    We analyze the cosmological implications of F-term hybrid inflation with a subdominant Fayet-Iliopoulos D-term whose presence explicitly breaks a D-parity in the inflaton-waterfall sector. This scenario of inflation, which is called F D -term hybrid model for brevity, can naturally predict lepton number violation at the electroweak scale, by tying the μ-parameter of the MSSM to an SO(3)-symmetric Majorana mass m N , via the vacuum expectation value of the inflaton field. We show how a negative Hubble-induced mass term in a next-to-minimal extension of supergravity helps to accommodate the present CMB data and considerably weaken the strict constraints on the theoretical parameters, resulting from cosmic string effects on the power spectrum P R . The usual gravitino overabundance constraint may be significantly relaxed in this model, once the enormous entropy release from the late decays of the ultraheavy waterfall gauge particles is properly considered. As the Universe enters a second thermalization phase involving a very low reheat temperature, which might be as low as about 0.3 TeV, thermal electroweak-scale resonant leptogenesis provides a viable mechanism for successful baryogenesis, while thermal right-handed sneutrinos emerge as new possible candidates for solving the cold dark matter problem. In addition, we discuss grand unified theory realizations of F D -term hybrid inflation devoid of cosmic strings and monopoles, based on the complete breaking of an SU(2) X subgroup. The F D -term hybrid model offers rich particle-physics phenomenology, which could be probed at high-energy colliders, as well as in low-energy experiments of lepton flavour or number violation

  15. A hybrid mammalian cell cycle model

    Directory of Open Access Journals (Sweden)

    Vincent Noël

    2013-08-01

    Full Text Available Hybrid modeling provides an effective solution to cope with multiple time scales dynamics in systems biology. Among the applications of this method, one of the most important is the cell cycle regulation. The machinery of the cell cycle, leading to cell division and proliferation, combines slow growth, spatio-temporal re-organisation of the cell, and rapid changes of regulatory proteins concentrations induced by post-translational modifications. The advancement through the cell cycle comprises a well defined sequence of stages, separated by checkpoint transitions. The combination of continuous and discrete changes justifies hybrid modelling approaches to cell cycle dynamics. We present a piecewise-smooth version of a mammalian cell cycle model, obtained by hybridization from a smooth biochemical model. The approximate hybridization scheme, leading to simplified reaction rates and binary event location functions, is based on learning from a training set of trajectories of the smooth model. We discuss several learning strategies for the parameters of the hybrid model.

  16. Algorithm for locating the extremum of a multi-dimensional constrained function and its application to the PPPL Hybrid Study

    International Nuclear Information System (INIS)

    Bathke, C.

    1978-03-01

    A description is presented of a general algorithm for locating the extremum of a multi-dimensional constrained function. The algorithm employs a series of techniques dominated by random shrinkage, steepest descent, and adaptive creeping. A discussion follows of the algorithm's application to a ''real world'' problem, namely the optimization of the price of electricity, P/sub eh/, from a hybrid fusion-fission reactor. Upon the basis of comparisons with other optimization schemes of a survey nature, the algorithm is concluded to yield a good approximation to the location of a function's optimum

  17. Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

    KAUST Repository

    Zheng, Zilong; Bredas, Jean-Luc; Coropceanu, Veaceslav

    2016-01-01

    are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals

  18. Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

    Science.gov (United States)

    Roch, Loïc M; Baldridge, Kim K

    2018-02-07

    Correction for 'General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory' by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191-26200.

  19. A hybrid choice model with nonlinear utility functions and bounded distributions for latent variables : application to purchase intention decisions of electric cars

    NARCIS (Netherlands)

    Kim, J.; Rasouli, S.; Timmermans, H.J.P.

    2014-01-01

    The hybrid choice model (HCM) provides a powerful framework to account for heterogeneity across decision-makers in terms of different underlying latent attitudes. Typically, effects of the latent attitudes have been represented assuming linear utility functions. In contributing to the further

  20. Functionalized carbon nanotube based hybrid electrochemical capacitors using neutral bromide redox-active electrolyte for enhancing energy density

    Science.gov (United States)

    Tang, Xiaohui; Lui, Yu Hui; Chen, Bolin; Hu, Shan

    2017-06-01

    A hybrid electrochemical capacitor (EC) with enhanced energy density is realized by integrating functionalized carbon nanotube (FCNT) electrodes with redox-active electrolyte that has a neutral pH value (1 M Na2SO4 and 0.5 M KBr mixed aqueous solution). The negative electrode shows an electric double layer capacitor-type behavior. On the positive electrode, highly reversible Br-/Br3- redox reactions take place, presenting a battery-type behavior, which contributes to increase the capacitance of the hybrid cell. The voltage window of the whole cell is extended up to 1.5 V because of the high over-potentials of oxygen and hydrogen evolution reactions in the neutral electrolyte. Compared with raw CNT, the FCNT has better wettability in the aqueous electrolyte and contributes to increase the electric double layer capacitance of the cell. As a result, the maximum energy density of 28.3 Wh kg-1 is obtained from the hybrid EC at 0.5 A g-1 without sacrificing its power density, which is around 4 times larger than that of the electrical double layer capacitor constructed by FCNT electrodes and 1 M Na2SO4 electrolyte. Moreover, the discharge capacity retained 86.3% of its initial performance after 10000 cycles of galvanostatic charge and discharge test (10 A/g), suggesting its long life cycle even at high current loading.

  1. Parametric modeling of components for selection and specification of hybrid vehicle drivetrains

    NARCIS (Netherlands)

    Hofman, T.; Steinbuch, M.; Druten, van R.M.; Serrarens, A.F.A.

    2006-01-01

    Drivetrain hybridization implies adding a Secondary power source to a Primary power source in order to improve a multiple of driving functions: Fuel economy, Emissions, Driveability, Comfort and Safety. Designing a hybrid vehicle drivetrain fulfilling the required vehicle driving functions is

  2. Effect of Surface Morphology and Dispersion Media on the Properties of PEDOT:PSS/n-Si Hybrid Solar Cell Containing Functionalized Graphene

    Directory of Open Access Journals (Sweden)

    Pham Van Trinh

    2017-01-01

    Full Text Available We present the results on the effect of surface morphology and dispersion media on the properties of PEDOT:PSS/n-Si hybrid solar cell containing functionalized graphene (Gr. The hybrid solar cells based on SiNWs showed higher power conversion efficiency (PCE compared to the planar based cells due to suppressing the carrier recombination and improving carrier transport efficiency. The PCE of hybrid solar cells could be improved by adding Gr into PEDOT:PSS. Different solvents including deionized (DI water, ethylene glycol (EG, and isopropyl alcohol (IPA were used as media for Gr dispersion. The best performance was obtained for the cell containing Gr dispersed in EG with a measured PCE of 7.33% and nearly 13% and 16% enhancement in comparison with the cells using Gr dispersed in IPA and DI water, respectively. The increase in PCE is attributed to improving the carrier-mobility, electrical conductivity, PEDOT crystallinity, and ordering.

  3. Control of DNA hybridization by photoswitchable molecular glue.

    Science.gov (United States)

    Dohno, Chikara; Nakatani, Kazuhiko

    2011-12-01

    Hybridization of DNA is one of the most intriguing events in molecular recognition and is essential for living matter to inherit life beyond generations. In addition to the function of DNA as genetic material, DNA hybridization is a key to control the function of DNA-based materials in nanoscience. Since the hybridization of two single stranded DNAs is a thermodynamically favorable process, dissociation of the once formed DNA duplex is normally unattainable under isothermal conditions. As the progress of DNA-based nanoscience, methodology to control the DNA hybridization process has become increasingly important. Besides many reports using the chemically modified DNA for the regulation of hybridization, we focused our attention on the use of a small ligand as the molecular glue for the DNA. In 2001, we reported the first designed molecule that strongly and specifically bound to the mismatched base pairs in double stranded DNA. Further studies on the mismatch binding molecules provided us a key discovery of a novel mode of the binding of a mismatch binding ligand that induced the base flipping. With these findings we proposed the concept of molecular glue for DNA for the unidirectional control of DNA hybridization and, eventually photoswitchable molecular glue for DNA, which enabled the bidirectional control of hybridization under photoirradiation. In this tutorial review, we describe in detail how we integrated the mismatch binding ligand into photoswitchable molecular glue for DNA, and the application and perspective in DNA-based nanoscience.

  4. Recombination between Homeologous Chromosomes in Lager Yeasts leads to Loss of Function of the Hybrid GPH1 Gene.

    OpenAIRE

    BOND, URSULA

    2009-01-01

    PUBLISHED Yeasts used in the production of lagers contain complex allopolyploid genomes, resulting from the fusion of two different yeast species closely related to Saccharomyces cerevisiae and Saccharomyces bayanus. Recombination between the homoeologous chromosomes has generated a number of hybrid chromosomes. These recombination events provide potential for adaptive evolution through the loss or gain of gene function. We have examined the genotypic and phenotypic effects of one of the c...

  5. Hemicelluloses/montmorillonite hybrid films with improved mechanical and barrier properties

    Science.gov (United States)

    Chen, Ge-Gu; Qi, Xian-Ming; Li, Ming-Peng; Guan, Ying; Bian, Jing; Peng, Feng; Yao, Chun-Li; Sun, Run-Cang

    2015-11-01

    A facile and environmentally friendly method was introduced to incorporate montmorillonite (MMT) as an inorganic phase into quaternized hemicelluloses (QH) for forming hemicellulose-based films. Two fillers, polyvinyl alcohol (PVA) and chitin nanowhiskers (NCH), were added into the hemicelluloses/MMT hybrid matrices to prepare hybrid films, respectively. The hybrid films were nanocomposites with nacre-like structure and multifunctional characteristics including higher strength and good oxygen barrier properties via the electrostatic and hydrogen bonding interactions. The addition of PVA and NCH could induce changes in surface topography, and effectively enhance mechanical strength, thermal stability, transparency, and oxygen barrier properties. The tensile strengths of the composite films FPVA(0.3), FPVA(0.5), and FNCH(0.8) were 53.7, 46.3, and 50.1 MPa, respectively, which were 171%, 134%, and 153% larger than the FQH-MMT film (19.8 MPa). The tensile strength, and oxygen transmission rate of QH-MMT-PVA film were better than those of quaternized hemicelluloses/MMT films. Thus, the proper filler is very important for the strength of the hybrid film. These results provide insights into the understanding of the structural relationships of hemicellulose-based composite films in coating and packaging application for the future.

  6. Hybrid Type II fuzzy system & data mining approach for surface finish

    Directory of Open Access Journals (Sweden)

    Tzu-Liang (Bill Tseng

    2015-07-01

    Full Text Available In this study, a new methodology in predicting a system output has been investigated by applying a data mining technique and a hybrid type II fuzzy system in CNC turning operations. The purpose was to generate a supplemental control function under the dynamic machining environment, where unforeseeable changes may occur frequently. Two different types of membership functions were developed for the fuzzy logic systems and also by combining the two types, a hybrid system was generated. Genetic algorithm was used for fuzzy adaptation in the control system. Fuzzy rules are automatically modified in the process of genetic algorithm training. The computational results showed that the hybrid system with a genetic adaptation generated a far better accuracy. The hybrid fuzzy system with genetic algorithm training demonstrated more effective prediction capability and a strong potential for the implementation into existing control functions.

  7. Electric energy storage systems for future hybrid vehicles

    Energy Technology Data Exchange (ETDEWEB)

    Kemper, Hans; Huelshorst, Thomas [FEV Motorentechnik GmbH, Aachen (Germany); Sauer, Dirk Uwe [Elektrochemische Energiewandlung und Speichersystemtechnik, ISEA, RWTH Aachen Univ. (Germany)

    2008-07-01

    Electric energy storage systems play a key role in today's and even more in future hybrid and electric vehicles. They enable new additional functionalities like Start/Stop, regenerative braking or electric boost and pure electric drive. This article discusses properties and requirements of battery systems like power provision, energy capacity, life time as a function of the hybrid concepts and the real operating conditions of the today's and future hybrid drivetrains. Battery cell technology, component sizing, system design, operating strategy safety measures and diagnosis, modularity and vehicle integration are important battery development topics. A final assessment will draw the conclusion that future drivetrain concepts with higher degree of electrician will be significantly dependent on the progress of battery technology. (orig.)

  8. Protein loop modeling using a new hybrid energy function and its application to modeling in inaccurate structural environments.

    Directory of Open Access Journals (Sweden)

    Hahnbeom Park

    Full Text Available Protein loop modeling is a tool for predicting protein local structures of particular interest, providing opportunities for applications involving protein structure prediction and de novo protein design. Until recently, the majority of loop modeling methods have been developed and tested by reconstructing loops in frameworks of experimentally resolved structures. In many practical applications, however, the protein loops to be modeled are located in inaccurate structural environments. These include loops in model structures, low-resolution experimental structures, or experimental structures of different functional forms. Accordingly, discrepancies in the accuracy of the structural environment assumed in development of the method and that in practical applications present additional challenges to modern loop modeling methods. This study demonstrates a new strategy for employing a hybrid energy function combining physics-based and knowledge-based components to help tackle this challenge. The hybrid energy function is designed to combine the strengths of each energy component, simultaneously maintaining accurate loop structure prediction in a high-resolution framework structure and tolerating minor environmental errors in low-resolution structures. A loop modeling method based on global optimization of this new energy function is tested on loop targets situated in different levels of environmental errors, ranging from experimental structures to structures perturbed in backbone as well as side chains and template-based model structures. The new method performs comparably to force field-based approaches in loop reconstruction in crystal structures and better in loop prediction in inaccurate framework structures. This result suggests that higher-accuracy predictions would be possible for a broader range of applications. The web server for this method is available at http://galaxy.seoklab.org/loop with the PS2 option for the scoring function.

  9. Advanced Nano hybrid Materials: Surface Modification and Applications

    International Nuclear Information System (INIS)

    Liu, L.H.; Metivier, R.; Wang, Sh.; Wang, Sh.; Hui Wang

    2012-01-01

    The field of functional nano scale hybrid materials is one of the most promising and rapidly emerging research areas in materials chemistry. Nano scale hybrid materials can be broadly defined as synthetic materials with organic and inorganic components that are linked together by noncovalent bonds (Class I, linked by hydrogen bond, electrostatic force, or van der Waals force) or covalent bonds (Class II) at nanometer scale. The unlimited possible combinations of the distinct properties of inorganic, organic, or even bioactive components in a single material, either in molecular or nano scale dimensions, have attracted considerable attention. This approach provides an opportunity to create a vast number of novel advanced materials with well-controlled structures and multiple functions. The unique properties of advanced hybrid nano materials can be advantageous to many fields, such as optical and electronic materials, biomaterials, catalysis, sensing, coating, and energy storage. In this special issue, the breadth of papers shows that the hybrid materials is attracting attention, because of both growing fundamental interest, and a route to new materials. Two review articles and seven research papers that report new results of hybrid materials should gather widespread interest.

  10. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

    International Nuclear Information System (INIS)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas; Becker, Ute

    2009-01-01

    In this paper, the possibility is explored to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known 'density fitting' approximation is used. The exchange part is formed by semi-numerical integration techniques that are closely related to Friesner's pioneering pseudo-spectral approach. Our potentially linear scaling realization of this algorithm is called the 'chain-of-spheres exchange' (COSX). A combination of semi-numerical integration and density fitting is also proposed. Both Split-RI-J and COSX scale very well with the highest angular momentum in the basis sets. It is shown that for extended basis sets speed-ups of up to two orders of magnitude compared to traditional implementations can be obtained in this way. Total energies are reproduced with an average error of <0.3 kcal/mol as determined from extended test calculations with various basis sets on a set of 26 molecules with 20-200 atoms and up to 2000 basis functions. Reaction energies agree to within 0.2 kcal/mol (Hartree-Fock) or 0.05 kcal/mol (hybrid DFT) with the canonical values. The COSX algorithm parallelizes with a speedup of 8.6 observed for 10 processes. Minimum energy geometries differ by less than 0.3 pm in the bond distances and 0.5 deg. in the bond angels from their canonical values. These developments enable highly efficient and accurate self-consistent field calculations including nonlocal Hartree-Fock exchange for large molecules. In combination with the RI-MP2 method and large basis sets, second-order many body perturbation energies can be obtained for medium sized molecules with unprecedented efficiency. The algorithms are implemented into the ORCA electronic structure system

  11. Luminescent hybrid materials functionalized with lanthanide ethylenodiaminotetraacetate complexes containing β-diketonate as antenna ligands

    Energy Technology Data Exchange (ETDEWEB)

    Aguiar, Franklin P.; Costa, Israel F.; Espínola, José Geraldo P.; Faustino, Wagner M.; Moura, Jandeilson L. [Departamento de Química-Universidade Federal da Paraíba, 58051-970 João Pessoa, PB (Brazil); Brito, Hermi F.; Paolini, Tiago B. [Departamento de Química Fundamental-Instituto de Química da Universidade de São Paulo, 05508-900 São Paulo, SP (Brazil); Felinto, Maria Cláudia F.C. [Instituto de Pesquisas energéticas e Nucleares-IPEN, 05508-900 São Paulo, SP (Brazil); Teotonio, Ercules E.S., E-mail: teotonioees@quimica.ufpb.br [Departamento de Química-Universidade Federal da Paraíba, 58051-970 João Pessoa, PB (Brazil)

    2016-02-15

    Three organic–inorganic hybrid materials based on silica gel functionalized with (3-aminopropyl)trimethoxysilane (APTS), [3-(2-aminoetilamino)-propil]-trimetoxissilano (DAPTS) and 3-[2-(2-aminoetilamino)etilamino] propiltrimetoxysilane (TAPTS) and subsequently modified with EDTA derivative were prepared by nonhomogeneous route and were then characterized. The resulting materials named SilXN-EDTA (X=1 for APTS, 2 for DAPTS and 3 for TAPTS) were used to obtain new lanthanide Ln{sup 3+}-β-diketonate (Ln{sup 3+}=Eu{sup 3+}, Gd{sup 3+} and Tb{sup 3+}) complexes covalently linked to the functionalized silica gel surfaces (named SilXN-EDTALn-dik, dik=tta, dbm, bzac and acac). The photophysical properties of the new luminescent materials were investigated and compared with those with similar system presenting water molecules coordinated to the lanthanide ions, SilXN-EDTALn-H{sub 2}O. The SilXN-EDTAEu-dik and SilXN-EDTATb-dik systems displayed characteristic red and green luminescence when excited by UV radiation. Furthermore, the quantitative results showed that the emission quantum efficiency (η), experimental intensity parameters Ω{sub 2} and Ω{sub 4}, and Einstein's emission coefficient (A{sub 0J}) of the SilXN-EDTAEu-dik materials were largely dependent on the ligands. Based on the luminescence data, the most efficient intramolecular energy transfer processes were found to the SilXN-EDTAEu-dik (dik: tta and dbm) and SilXN-EDTATb-acac materials, which exhibited more pure emission colors. These materials are promising red and green phosphors, respectively. - Highlights: • New highly luminescent hybrid materials containing lanthanide-EDTA complexes. • The effect of three silylanting agent on the adsorption and luminescent properties has been studied. • The luminescence sensitizing by different β-diketonate ligands have been investigated.

  12. Do Hybrid Trees Inherit Invasive Characteristics? Fruits of Corymbia torelliana X C. citriodora Hybrids and Potential for Seed Dispersal by Bees.

    Science.gov (United States)

    Wallace, Helen Margaret; Leonhardt, Sara Diana

    2015-01-01

    Tree invasions have substantial impacts on biodiversity and ecosystem functioning, and trees that are dispersed by animals are more likely to become invasive. In addition, hybridisation between plants is well documented as a source of new weeds, as hybrids gain new characteristics that allow them to become invasive. Corymbia torelliana is an invasive tree with an unusual animal dispersal mechanism: seed dispersal by stingless bees, that hybridizes readily with other species. We examined hybrids between C. torelliana and C. citriodora subsp. citriodora to determine whether hybrids have inherited the seed dispersal characteristics of C. torelliana that allow bee dispersal. Some hybrid fruits displayed the characteristic hollowness, resin production and resin chemistry associated with seed dispersal by bees. However, we did not observe bees foraging on any hybrid fruits until they had been damaged. We conclude that C. torelliana and C. citriodora subsp. citriodora hybrids can inherit some fruit characters that are associated with dispersal by bees, but we did not find a hybrid with the complete set of characters that would enable bee dispersal. However, around 20,000 hybrids have been planted in Australia, and ongoing monitoring is necessary to identify any hybrids that may become invasive.

  13. 33 CFR 64.03 - Scope.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 1 2010-07-01 2010-07-01 false Scope. 64.03 Section 64.03... STRUCTURES, SUNKEN VESSELS AND OTHER OBSTRUCTIONS General § 64.03 Scope. (a) Except as provided in paragraph... jurisdiction of the United States and, on the high seas, structures owned or operated by persons subject to the...

  14. Structural, electronic, and optical properties of GaInO{sub 3}: A hybrid density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Wang, V., E-mail: wangvei@icloud.com; Ma, D.-M.; Liu, R.-J.; Yang, C.-M. [Department of Applied Physics, Xi' an University of Technology, Xi' an 710054 (China); Xiao, W. [State Key Lab of Nonferrous Metals and Processes, General Research Institute for Nonferrous Metals, Beijing 100088 (China)

    2014-01-28

    The structural, electronic, and optical properties of GaInO{sub 3} have been studied by first-principles calculations based on Heyd-Scuseria-Ernzerhof hybrid functional theory. The optical properties, including the optical reflectivity, refractive index, extinction coefficient, absorption coefficient, and electron energy loss are discussed for radiation up to 60 eV together with the calculated electronic structure. Our results predicted that GaInO{sub 3} displays good transparency over the whole vision region, which is in good agreement with the experimental data available in the literature.

  15. Optimization of hybrid imaging systems based on maximization of kurtosis of the restored point spread function

    DEFF Research Database (Denmark)

    Demenikov, Mads

    2011-01-01

    to optimization results based on full-reference image measures of restored images. In comparison with full-reference measures, the kurtosis measure is fast to compute and requires no images, noise distributions, or alignment of restored images, but only the signal-to-noise-ratio. © 2011 Optical Society of America.......I propose a novel, but yet simple, no-reference, objective image quality measure based on the kurtosis of the restored point spread function. Using this measure, I optimize several phase masks for extended-depth-of-field in hybrid imaging systems and obtain results that are identical...

  16. Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study

    KAUST Repository

    Harb, Moussab; Cavallo, Luigi

    2016-01-01

    By applying calculations based on density functional theory, and on density functional perturbation theory, together with generalized gradient approximation-Perdew–Burke–Emzerho and screened Coulomb hybrid HSE06 functionals, we predict novel and suitable fundamental parameters of the stable monoclinic Ta0.75V0.25ON semiconductor for solar water splitting. In addition to its predicted bandgap of 2.0 eV in the required zone for solar-driven water splitting, this material reveals a high visible-light absorption coefficient, high static dielectric constant, high hole and electron mobilities along the [001] and [010] crystallographic directions, relatively low exciton binding energy, and suitable band edge energy levels for oxidizing water and reducing protons. The optical, charge-carrier transport, and redox features predicted for this material are found to be considerably better than those obtained for Ta3N5, which is the most common semiconductor photocatalyst used in visible-light-driven water splitting.

  17. Suitable Fundamental Properties of Ta0.75V0.25ON Material for Visible-Light-Driven Photocatalysis: A DFT Study

    KAUST Repository

    Harb, Moussab

    2016-11-29

    By applying calculations based on density functional theory, and on density functional perturbation theory, together with generalized gradient approximation-Perdew–Burke–Emzerho and screened Coulomb hybrid HSE06 functionals, we predict novel and suitable fundamental parameters of the stable monoclinic Ta0.75V0.25ON semiconductor for solar water splitting. In addition to its predicted bandgap of 2.0 eV in the required zone for solar-driven water splitting, this material reveals a high visible-light absorption coefficient, high static dielectric constant, high hole and electron mobilities along the [001] and [010] crystallographic directions, relatively low exciton binding energy, and suitable band edge energy levels for oxidizing water and reducing protons. The optical, charge-carrier transport, and redox features predicted for this material are found to be considerably better than those obtained for Ta3N5, which is the most common semiconductor photocatalyst used in visible-light-driven water splitting.

  18. Simplified DFT methods for consistent structures and energies of large systems

    Science.gov (United States)

    Caldeweyher, Eike; Gerit Brandenburg, Jan

    2018-05-01

    Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future. Here, we present a hierarchy of simplified DFT methods designed for consistent structures and non-covalent interactions of large systems with particular focus on molecular crystals. The covered methods are a minimal basis set Hartree–Fock (HF-3c), a small basis set screened exchange hybrid functional (HSE-3c), and a generalized gradient approximated functional evaluated in a medium-sized basis set (B97-3c), all augmented with semi-classical correction potentials. We give an overview on the methods design, a comprehensive evaluation on established benchmark sets for geometries and lattice energies of molecular crystals, and highlight some realistic applications on large organic crystals with several hundreds of atoms in the primitive unit cell.

  19. Hybrid mimics and hybrid vigor in Arabidopsis

    Science.gov (United States)

    Wang, Li; Greaves, Ian K.; Groszmann, Michael; Wu, Li Min; Dennis, Elizabeth S.; Peacock, W. James

    2015-01-01

    F1 hybrids can outperform their parents in yield and vegetative biomass, features of hybrid vigor that form the basis of the hybrid seed industry. The yield advantage of the F1 is lost in the F2 and subsequent generations. In Arabidopsis, from F2 plants that have a F1-like phenotype, we have by recurrent selection produced pure breeding F5/F6 lines, hybrid mimics, in which the characteristics of the F1 hybrid are stabilized. These hybrid mimic lines, like the F1 hybrid, have larger leaves than the parent plant, and the leaves have increased photosynthetic cell numbers, and in some lines, increased size of cells, suggesting an increased supply of photosynthate. A comparison of the differentially expressed genes in the F1 hybrid with those of eight hybrid mimic lines identified metabolic pathways altered in both; these pathways include down-regulation of defense response pathways and altered abiotic response pathways. F6 hybrid mimic lines are mostly homozygous at each locus in the genome and yet retain the large F1-like phenotype. Many alleles in the F6 plants, when they are homozygous, have expression levels different to the level in the parent. We consider this altered expression to be a consequence of transregulation of genes from one parent by genes from the other parent. Transregulation could also arise from epigenetic modifications in the F1. The pure breeding hybrid mimics have been valuable in probing the mechanisms of hybrid vigor and may also prove to be useful hybrid vigor equivalents in agriculture. PMID:26283378

  20. Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory

    KAUST Repository

    Wang, Hao; Chroneos, Alexander I.; Londos, Charalampos A.; Sgourou, Efstratia N.; Schwingenschlö gl, Udo

    2014-01-01

    Hybrid density functional theory is used to gain insights into the interaction of intrinsic vacancies (V) and oxygen-vacancy pairs (VO, known as A-centres) with the dopants (D) germanium (Ge), tin (Sn), and lead (Pb) in silicon (Si). We determine the structures as well as binding and formation energies of the DVO and DV complexes. The results are discussed in terms of the density of states and in view of the potential of isovalent doping to control A-centres in Si. We argue that doping with Sn is the most efficient isovalent doping strategy to suppress A-centres by the formation of SnVO complexes, as these are charge neutral and strongly bound. © 2014 the Owner Societies.

  1. Interfacial scanning tunneling spectroscopy (STS) of chalcogenide/metal hybrid nanostructure

    Energy Technology Data Exchange (ETDEWEB)

    Saad, Mahmoud M.; Abdallah, Tamer [Physics Department, Faculty of Science, Ain Shams University, Abbassia, Cairo (Egypt); Easawi, Khalid; Negm, Sohair [Department of Physics and Mathematics, Faculty of Engineering (Shoubra), Benha University (Egypt); Talaat, Hassan, E-mail: hassantalaat@hotmail.com [Physics Department, Faculty of Science, Ain Shams University, Abbassia, Cairo (Egypt)

    2015-05-15

    Graphical abstract: - Highlights: • Comparing band gaps values obtained optically with STS. • Comparing direct imaging with calculated dimensions. • STS determination of the interfacial band bending of metal/chalcogenide. - Abstract: The electronic structure at the interface of chalcogenide/metal hybrid nanostructure (CdSe–Au tipped) had been studied by UHV scanning tunneling spectroscopy (STS) technique at room temperature. This nanostructure was synthesized by a phase transfer chemical method. The optical absorption of this hybrid nanostructure was recorded, and the application of the effective mass approximation (EMA) model gave dimensions that were confirmed by the direct measurements using the scanning tunneling microscopy (STM) as well as the high-resolution transmission electron microscope (HRTEM). The energy band gap obtained by STS agrees with the values obtained from the optical absorption. Moreover, the STS at the interface of CdSe–Au tipped hybrid nanostructure between CdSe of size about 4.1 ± 0.19 nm and Au tip of size about 3.5 ± 0.29 nm shows a band bending about 0.18 ± 0.03 eV in CdSe down in the direction of the interface. Such a result gives a direct observation of the electron accumulation at the interface of CdSe–Au tipped hybrid nanostructure, consistent with its energy band diagram. The presence of the electron accumulation at the interface of chalcogenides with metals has an important implication for hybrid nanoelectronic devices and the newly developed plasmon/chalcogenide photovoltaic solar energy conversion.

  2. Behavioral and spermatogenic hybrid male breakdown in Nasonia.

    Science.gov (United States)

    Clark, M E; O'Hara, F P; Chawla, A; Werren, J H

    2010-03-01

    Several reproductive barriers exist within the Nasonia species complex, including allopatry, premating behavioral isolation, postzygotic inviability and Wolbachia-induced cytoplasmic incompatibility. Here we show that hybrid males suffer two additional reproductive disadvantages, an inability to properly court females and decreased sperm production. Hybrid behavioral sterility, characterized by a reduced ability of hybrids to perform necessary courtship behaviors, occurs in hybrids between two species of Nasonia. Hybrid males produced in crosses between N. vitripennis and N. giraulti courted females at a reduced frequency (23-69%), compared with wild-type N. vitripennis and N. giraulti males (>93%). Reduced courtship frequency was not a simple function of inactivity among hybrids. A strong effect of cytoplasmic (mitochondrial) background was also found in N. vitripennis and N. giraulti crosses; F2 hybrids with giraulti cytoplasm showing reduced ability at most stages of courtship. Hybrids produced between a younger species pair, N. giraulti and N. longicornis, were behaviorally fertile. All males possessed motile sperm, but sperm production is greatly reduced in hybrids between the older species pair, N. vitripennis and N. giraulti. This effect on hybrid males, lowered sperm counts rather than nonfunctional sperm, is different from most described cases of hybrid male sterility, and may represent an earlier stage of hybrid sperm breakdown. The results add to previous studies of F2 hybrid inviability and behavioral sterility, and indicate that Wolbachia-induced hybrid incompatibility has arisen early in species divergence, relative to behavioral sterility and spermatogenic infertility.

  3. A hybrid artificial bee colony algorithm for numerical function optimization

    Science.gov (United States)

    Alqattan, Zakaria N.; Abdullah, Rosni

    2015-02-01

    Artificial Bee Colony (ABC) algorithm is one of the swarm intelligence algorithms; it has been introduced by Karaboga in 2005. It is a meta-heuristic optimization search algorithm inspired from the intelligent foraging behavior of the honey bees in nature. Its unique search process made it as one of the most competitive algorithm with some other search algorithms in the area of optimization, such as Genetic algorithm (GA) and Particle Swarm Optimization (PSO). However, the ABC performance of the local search process and the bee movement or the solution improvement equation still has some weaknesses. The ABC is good in avoiding trapping at the local optimum but it spends its time searching around unpromising random selected solutions. Inspired by the PSO, we propose a Hybrid Particle-movement ABC algorithm called HPABC, which adapts the particle movement process to improve the exploration of the original ABC algorithm. Numerical benchmark functions were used in order to experimentally test the HPABC algorithm. The results illustrate that the HPABC algorithm can outperform the ABC algorithm in most of the experiments (75% better in accuracy and over 3 times faster).

  4. Genotype, soil type, and locale effects on reciprocal transplant vigor, endophyte growth, and microbial functional diversity of a narrow sagebrush hybrid zone in Salt Creek Canyon, Utah

    Science.gov (United States)

    Miglia, K.J.; McArthur, E.D.; Redman, R.S.; Rodriguez, R.J.; Zak, J.C.; Freeman, D.C.

    2007-01-01

    When addressing the nature of ecological adaptation and environmental factors limiting population ranges and contributing to speciation, it is important to consider not only the plant's genotype and its response to the environment, but also any close interactions that it has with other organisms, specifically, symbiotic microorganisms. To investigate this, soils and seedlings were reciprocally transplanted into common gardens of the big sagebrush hybrid zone in Salt Creek Canyon, Utah, to determine location and edaphic effects on the fitness of parental and hybrid plants. Endophytic symbionts and functional microbial diversity of indigenous and transplanted soils and sagebrush plants were also examined. Strong selection occurred against the parental genotypes in the middle hybrid zone garden in middle hybrid zone soil; F1 hybrids had the highest fitness under these conditions. Neither of the parental genotypes had superior fitness in their indigenous soils and habitats; rather F1 hybrids with the nonindigenous maternal parent were superiorly fit. Significant garden-by-soil type interactions indicate adaptation of both plant and soil microorganisms to their indigenous soils and habitats, most notably in the middle hybrid zone garden in middle hybrid zone soil. Contrasting performances of F1 hybrids suggest asymmetrical gene flow with mountain, rather than basin, big sagebrush acting as the maternal parent. We showed that the microbial community impacted the performance of parental and hybrid plants in different soils, likely limiting the ranges of the different genotypes.

  5. Wavepacket propagation and current startup near the lower hybrid frequency in the torus

    International Nuclear Information System (INIS)

    Ohkubo, K.; Matsumura, Y.; Mizuno, M.; Matsuoka, M.; Matsuura, K.

    1987-08-01

    In addition to the two-dimensional propagation of wavepacket, electron heating and current drive by a lower hybrid wave in afterglow plasmas are investigated in a small torus. Because the wavepacket, which has a wide frequency spectrum, spreads in space and time due to dispersion, the pulse width of a received wavepacket accompanied with frequency shift increases. The experimental results including the direct observed group and phase velocities agree with the theoretical analysis. Lower hybrid waves with low power ( < 10 W and ≅ 100 μs) above the threshold power (≅ 0.3 W) are observed which heat electrons and drive the toroidal current. The power threshold is related to the power dependence on parametric instability. It is pointed out that parametrically excited lower hybrid waves take part in both electron heating and filling up the spectral gap which is closely related to current startup. (author)

  6. Hybrid FSAE Vehicle Realization

    Science.gov (United States)

    2010-12-01

    The goal of this multi-year project is to create a fully functional University of Idaho entry in the hybrid FSAE competition. Vehicle integration is underway as part of a variety of 2010-11 senior design projects. This leverages a variety of analytic...

  7. Proximity effect in normal metal-multiband superconductor hybrid structures

    NARCIS (Netherlands)

    Brinkman, Alexander; Golubov, Alexandre Avraamovitch; Kupriyanov, M. Yu

    2004-01-01

    A theory of the proximity effect in normal metal¿multiband superconductor hybrid structures is formulated within the quasiclassical Green's function formalism. The quasiclassical boundary conditions for multiband hybrid structures are derived in the dirty limit. It is shown that the existence of

  8. Engineering functional artificial hybrid proteins between poplar peroxiredoxin II and glutaredoxin or thioredoxin

    International Nuclear Information System (INIS)

    Rouhier, Nicolas; Gama, Filipe; Wingsle, Gunnar; Gelhaye, Eric; Gans, Pierre; Jacquot, Jean-Pierre

    2006-01-01

    The existence of natural peroxiredoxin-glutaredoxin hybrid enzymes in several bacteria is in line with previous findings indicating that poplar peroxiredoxin II can use glutaredoxin as an electron donor. This peroxiredoxin remains however unique since it also uses thioredoxin with a quite good efficiency. Based on the existing fusions, we have created artificial enzymes containing a poplar peroxiredoxin module linked to glutaredoxin or thioredoxin modules. The recombinant fusion enzymes folded properly into non-covalently bound homodimers or homotetramers. Two of the three protein constructs exhibit peroxidase activity, a reaction where the two modules need to function together, but they also display enzymatic activities specific of each module. In addition, mass spectrometry analyses indicate that the Prx module can be both glutathiolated or overoxidized in vitro. This is discussed in the light of the Prx reactivity

  9. X-ray sensitivity of somatic cell hybrids

    International Nuclear Information System (INIS)

    Zampetti-Bosseler, F.; Heilporn, V.; Lievens, A.; Limbosch, S.

    1976-01-01

    Different somatic cell hybrids have been studied as a function of their x-ray survival and karyotypic properties. Hybrids between x-ray-sensitive mouse lymphoma cells and mouse fibroblasts, retaining a large proportion of both parental chromosomes, were much more resistant to irradiation than either of the parental cells. On the other hand, hybrids between sensitive mouse lymphoma cells and hamster fibroblasts which also retained a relatively high number of chromosomes from both parents had a sensitivity intermediate between the sensitivities of the parental cell lines. Finally, hybrids between mouse fibroblasts and hamster fibroblasts carrying at least one hamster genome and less than one mouse genome resembled the hamster parent with respect to survival capactity. The significance of these results is discussed

  10. Ternary semiconductors NiZrSn and CoZrBi with half-Heusler structure: A first-principles study

    Science.gov (United States)

    Fiedler, Gregor; Kratzer, Peter

    2016-08-01

    The ternary semiconductors NiZrSn and CoZrBi with C 1b crystal structure are introduced by calculating their basic structural, electronic, and phononic properties using density functional theory. Both the gradient-corrected PBE functional and the hybrid functional HSE06 are employed. While NiZrSn is found to be a small-band-gap semiconductor (Eg=0.46 eV in PBE and 0.60 eV in HSE06), CoZrBi has a band gap of 1.01 eV in PBE (1.34 eV in HSE06). Moreover, effective masses and deformation potentials are reported. In both materials A B C , the intrinsic point defects introduced by species A (Ni or Co) are calculated. The Co-induced defects in CoZrBi are found to have a higher formation energy compared to Ni-induced defects in NiZrSn. The interstitial Ni atom (Nii) as well as the VNiNii complex introduce defect states in the band gap, whereas the Ni vacancy (VNi) only reduces the size of the band gap. While Nii is electrically active and may act as a donor, the other two types of defects may compensate extrinsic doping. In CoZrBi, only the VCoCoi complex introduces a defect state in the band gap. Motivated by the reported use of NiZrSn for thermoelectric applications, the Seebeck coefficient of both materials, both in the p -type and the n -type regimes, is calculated. We find that CoZrBi displays a rather large thermopower of up to 500 μ V /K when p doped, whereas NiZrSn possesses its maximum thermopower in the n -type regime. The reported difficulties in achieving p -type doping in NiZrSn could be rationalized by the unintended formation of Nii2 + in conjunction with extrinsic acceptors, resulting in their compensation. Moreover, it is found that all types of defects considered, when present in concentrations as large as 3%, tend to reduce the thermopower compared to ideal bulk crystals at T =600 K. For NiZrSn, the calculated thermodynamic data suggest that additional Ni impurities could be removed by annealing, leading to precipitation of a metallic Ni2ZrSn phase.

  11. Absorption properties of metal-semiconductor hybrid nanoparticles.

    Science.gov (United States)

    Shaviv, Ehud; Schubert, Olaf; Alves-Santos, Marcelo; Goldoni, Guido; Di Felice, Rosa; Vallée, Fabrice; Del Fatti, Natalia; Banin, Uri; Sönnichsen, Carsten

    2011-06-28

    The optical response of hybrid metal-semiconductor nanoparticles exhibits different behaviors due to the proximity between the disparate materials. For some hybrid systems, such as CdS-Au matchstick-shaped hybrids, the particles essentially retain the optical properties of their original components, with minor changes. Other systems, such as CdSe-Au dumbbell-shaped nanoparticles, exhibit significant change in the optical properties due to strong coupling between the two materials. Here, we study the absorption of these hybrids by comparing experimental results with simulations using the discrete dipole approximation method (DDA) employing dielectric functions of the bare components as inputs. For CdS-Au nanoparticles, the DDA simulation provides insights on the gold tip shape and its interface with the semiconductor, information that is difficult to acquire by experimental means alone. Furthermore, the qualitative agreement between DDA simulations and experimental data for CdS-Au implies that most effects influencing the absorption of this hybrid system are well described by local dielectric functions obtained separately for bare gold and CdS nanoparticles. For dumbbell shaped CdSe-Au, we find a shortcoming of the electrodynamic model, as it does not predict the "washing out" of the optical features of the semiconductor and the metal observed experimentally. The difference between experiment and theory is ascribed to strong interaction of the metal and semiconductor excitations, which spectrally overlap in the CdSe case. The present study exemplifies the employment of theoretical approaches used to describe the optical properties of semiconductors and metal nanoparticles, to achieve better understanding of the behavior of metal-semiconductor hybrid nanoparticles.

  12. Application of Genomic In Situ Hybridization in Horticultural Science

    Directory of Open Access Journals (Sweden)

    Fahad Ramzan

    2017-01-01

    Full Text Available Molecular cytogenetic techniques, such as in situ hybridization methods, are admirable tools to analyze the genomic structure and function, chromosome constituents, recombination patterns, alien gene introgression, genome evolution, aneuploidy, and polyploidy and also genome constitution visualization and chromosome discrimination from different genomes in allopolyploids of various horticultural crops. Using GISH advancement as multicolor detection is a significant approach to analyze the small and numerous chromosomes in fruit species, for example, Diospyros hybrids. This analytical technique has proved to be the most exact and effective way for hybrid status confirmation and helps remarkably to distinguish donor parental genomes in hybrids such as Clivia, Rhododendron, and Lycoris ornamental hybrids. The genome characterization facilitates in hybrid selection having potential desirable characteristics during the early hybridization breeding, as this technique expedites to detect introgressed sequence chromosomes. This review study epitomizes applications and advancements of genomic in situ hybridization (GISH techniques in horticultural plants.

  13. Optically controlled redshift switching effects in hybrid fishscale metamaterials

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2018-05-01

    Full Text Available We numerically demonstrate optically controlled THz response in a hybrid fishscale metamaterial with embedded photoconductive silicon at oblique incidence of TE wave. The oblique incidence allows excitation of Fano-type trapped mode resonance in a 2-fold rotational symmetric metamaterial. The hybrid fishscale metamaterial exhibits an optically controlled redshift switching effect in the THz range. The switching effect is dominated by the conductivity of the silicon instead of mechanically adjusting angles of incidence. The tuning frequency range is up to 0.3THz with a large modulation depth and high transmission in the “ON” state. The fishscale metamaterial-based switching has been experimentally verified by its microwave counterpart integrated by variable resistors. Our work provides an alternative route to realize tunable Fano-type response in metamaterials and is of importance to active manipulation, sensing and switching of THz waves in practical applications.

  14. Global hybrids from the semiclassical atom theory satisfying the local density linear response.

    Science.gov (United States)

    Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

    2015-01-13

    We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

  15. Functionalized Graphene–Polyoxometalate Nanodots Assembly as “Organic–Inorganic” Hybrid Supercapacitors and Insights into Electrode/Electrolyte Interfacial Processes

    Directory of Open Access Journals (Sweden)

    Sanju Gupta

    2017-07-01

    Full Text Available The stable high-performance electrochemical electrodes consisting of supercapacitive reduced graphene oxide (rGO nanosheets decorated with pseudocapacitive polyoxometalates (phosphomolybdate acid-H3PMo12O40 (POM and phosphotungstic acid-H3PW12O40 (POW nanodots/nanoclusters are hydrothermally synthesized. The interactions between rGO and POM (and POW components create emergent “organic–inorganic” hybrids with desirable physicochemical properties (specific surface area, mechanical strength, diffusion, facile electron and ion transport enabled by molecularly bridged (covalently and electrostatically tailored interfaces for electrical energy storage. The synergistic hybridization between two electrochemical energy storage mechanisms, electrochemical double-layer from rGO and redox activity (faradaic of nanoscale POM (and POW nanodots, and the superior operating voltage due to high overpotential yielded converge yielding a significantly improved electrochemical performance. They include increase in specific capacitance from 70 F·g−1 for rGO to 350 F·g−1 for hybrid material with aqueous electrolyte (0.4 M sodium sulfate, higher current carrying capacity (>10 A·g−1 and excellent retention (94% resulting higher specific energy and specific power density. We performed scanning electrochemical microscopy to gain insights into physicochemical processes and quantitatively determine associated parameters (diffusion coefficient (D and heterogeneous electron transfer rate (kET at electrode/electrolyte interface besides mapping electrochemical (reactivity and electro-active site distribution. The experimental findings are attributed to: (1 mesoporous network and topologically multiplexed conductive pathways; (2 higher density of graphene edge plane sites; and (3 localized pockets of re-hybridized orbital engineered modulated band structure provided by polyoxometalates anchored chemically on functionalized graphene nanosheets, contribute toward

  16. Highly polarization sensitive photodetectors based on quasi-1D titanium trisulfide (TiS3)

    Science.gov (United States)

    Liu, Sijie; Xiao, Wenbo; Zhong, Mianzeng; Pan, Longfei; Wang, Xiaoting; Deng, Hui-Xiong; Liu, Jian; Li, Jingbo; Wei, Zhongming

    2018-05-01

    Photodetectors with high polarization sensitivity are in great demand in advanced optical communication. Here, we demonstrate that photodetectors based on titanium trisulfide (TiS3) are extremely sensitive to polarized light (from visible to the infrared), due to its reduced in-plane structural symmetry. By density functional theory calculation, TiS3 has a direct bandgap of 1.13 eV. The highest photoresponsivity reaches 2500 A W-1. What is more, in-plane optical selection caused by strong anisotropy leads to the photoresponsivity ratio for different directions of polarization that can reach 4:1. The angle-dependent photocurrents of TiS3 clearly display strong linear dichroism. Moreover, the Raman peak at 370 cm-1 is also very sensitive to the polarization direction. The theoretical optical absorption of TiS3 is calculated by using the HSE06 hybrid functional method, in qualitative agreement with the observed experimental photoresponsivity.

  17. A primary exploration to quasi-two-dimensional rare-earth ferromagnetic particles: holmium-doped MoS2 sheet as room-temperature magnetic semiconductor

    Science.gov (United States)

    Chen, Xi; Lin, Zheng-Zhe

    2018-05-01

    Recently, two-dimensional materials and nanoparticles with robust ferromagnetism are even of great interest to explore basic physics in nanoscale spintronics. More importantly, room-temperature magnetic semiconducting materials with high Curie temperature is essential for developing next-generation spintronic and quantum computing devices. Here, we develop a theoretical model on the basis of density functional theory calculations and the Ruderman-Kittel-Kasuya-Yoshida theory to predict the thermal stability of two-dimensional magnetic materials. Compared with other rare-earth (dysprosium (Dy) and erbium (Er)) and 3 d (copper (Cu)) impurities, holmium-doped (Ho-doped) single-layer 1H-MoS2 is proposed as promising semiconductor with robust magnetism. The calculations at the level of hybrid HSE06 functional predict a Curie temperature much higher than room temperature. Ho-doped MoS2 sheet possesses fully spin-polarized valence and conduction bands, which is a prerequisite for flexible spintronic applications.

  18. Band structure of germanium carbides for direct bandgap silicon photonics

    Energy Technology Data Exchange (ETDEWEB)

    Stephenson, C. A., E-mail: cstephe3@nd.edu; Stillwell, R. A.; Wistey, M. A. [Department of Electrical Engineering, University of Notre Dame, Notre Dame, Indiana 46556 (United States); O' Brien, W. A. [Rigetti Quantum Computing, 775 Heinz Avenue, Berkeley, California 94710 (United States); Penninger, M. W. [Honeywell UOP, Des Plaines, Illinois 60016 (United States); Schneider, W. F. [Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Gillett-Kunnath, M. [Department of Chemistry, Syracuse University, Syracuse, New York 13244 (United States); Zajicek, J. [Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Yu, K. M. [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong (China); Kudrawiec, R. [Institute of Physics, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland)

    2016-08-07

    Compact optical interconnects require efficient lasers and modulators compatible with silicon. Ab initio modeling of Ge{sub 1−x}C{sub x} (x = 0.78%) using density functional theory with HSE06 hybrid functionals predicts a splitting of the conduction band at Γ and a strongly direct bandgap, consistent with band anticrossing. Photoreflectance of Ge{sub 0.998}C{sub 0.002} shows a bandgap reduction supporting these results. Growth of Ge{sub 0.998}C{sub 0.002} using tetrakis(germyl)methane as the C source shows no signs of C-C bonds, C clusters, or extended defects, suggesting highly substitutional incorporation of C. Optical gain and modulation are predicted to rival III–V materials due to a larger electron population in the direct valley, reduced intervalley scattering, suppressed Auger recombination, and increased overlap integral for a stronger fundamental optical transition.

  19. A hybrid choice model with a nonlinear utility function and bounded distribution for latent variables : application to purchase intention decisions of electric cars

    NARCIS (Netherlands)

    Kim, J.; Rasouli, S.; Timmermans, H.J.P.

    2016-01-01

    The hybrid choice model (HCM) provides a powerful framework to account for heterogeneity across decision-makers in terms of different underlying latent attitudes. Typically, effects of the latent attitudes have been represented assuming linear utility functions. In contributing to the further

  20. A New Triangular Hybrid Displacement Function Element for Static and Free Vibration Analyses of Mindlin-Reissner Plate

    Directory of Open Access Journals (Sweden)

    Jun-Bin Huang

    Full Text Available Abstract A new 3-node triangular hybrid displacement function Mindlin-Reissner plate element is developed. Firstly, the modified variational functional of complementary energy for Mindlin-Reissner plate, which is eventually expressed by a so-called displacement function F, is proposed. Secondly, the locking-free formulae of Timoshenko’s beam theory are chosen as the deflection, rotation, and shear strain along each element boundary. Thirdly, seven fundamental analytical solutions of the displacement function F are selected as the trial functions for the assumed resultant fields, so that the assumed resultant fields satisfy all governing equations in advance. Finally, the element stiffness matrix of the new element, denoted by HDF-P3-7β, is derived from the modified principle of complementary energy. Together with the diagonal inertia matrix of the 3-node triangular isoparametric element, the proposed element is also successfully generalized to the free vibration problems. Numerical results show that the proposed element exhibits overall remarkable performance in all benchmark problems, especially in the free vibration analyses.

  1. Hybrid bulk heterojunction solar cells based on poly(3-hexylthiophene) and ZnO nanoparticles modified by side-chain functional polythiophenes

    International Nuclear Information System (INIS)

    Li, Fan; Du, Yanhui; Chen, Yiwang

    2012-01-01

    We report the investigation of the hybrid bulk heterojunction solar cells based on the blend of poly(3-hexylthiophene) (P3HT) and ZnO nanoparticles modified by side-chain thiol functional poly(3-thiophenehexanethiol) (P3HT-SH). Grafting of P3HT-SH onto ZnO nanoparticles can promote the dispersion of ZnO nanoparticles within P3HT matrix and facilitate electron injection process into ZnO nanoparticles, resulting in a more efficient photoinduced charge transfer than that in simple physical mixture of P3HT and non-modified ZnO nanoparticles (P3HT/ZnO). Furthermore, the performance of hybrid photovoltaic device based on P3HT/P3HT-SH-modified ZnO blend exhibits an improved device efficiency compared with P3HT/ZnO even before thermal treatment. After being annealed at 80 °C, the P3HT/P3HT-SH-modified ZnO device shows the power conversion efficiency as high as 0.68%, with the short-circuit current density of 1.89 mA/cm 2 , the open-circuit voltage of 0.599 V and a fill factor of 60.5% under AM 1.5 G illumination with 100 mW/cm 2 light intensity. - Highlights: ► Hybrid solar cells based on poly(3-hexylthiophene) and modified ZnO nanoparticles ► ZnO nanoparticles modified by side-chain functional polythiophenes ► Uniform dispersion and intimate contact between polymers and nanoparticles ► Efficient charge transfer leading to the improvement of device efficiency

  2. Bio-inspired Hybrid Carbon Nanotube Muscles

    Science.gov (United States)

    Kim, Tae Hyeob; Kwon, Cheong Hoon; Lee, Changsun; An, Jieun; Phuong, Tam Thi Thanh; Park, Sun Hwa; Lima, Márcio D.; Baughman, Ray H.; Kang, Tong Mook; Kim, Seon Jeong

    2016-05-01

    There has been continuous progress in the development for biomedical engineering systems of hybrid muscle generated by combining skeletal muscle and artificial structure. The main factor affecting the actuation performance of hybrid muscle relies on the compatibility between living cells and their muscle scaffolds during cell culture. Here, we developed a hybrid muscle powered by C2C12 skeletal muscle cells based on the functionalized multi-walled carbon nanotubes (MWCNT) sheets coated with poly(3,4-ethylenedioxythiophene) (PEDOT) to achieve biomimetic actuation. This hydrophilic hybrid muscle is physically durable in solution and responds to electric field stimulation with flexible movement. Furthermore, the biomimetic actuation when controlled by electric field stimulation results in movement similar to that of the hornworm by patterned cell culture method. The contraction and relaxation behavior of the PEDOT/MWCNT-based hybrid muscle is similar to that of the single myotube movement, but has faster relaxation kinetics because of the shape-maintenance properties of the freestanding PEDOT/MWCNT sheets in solution. Our development provides the potential possibility for substantial innovation in the next generation of cell-based biohybrid microsystems.

  3. A hybrid monolithic column based on boronate-functionalized graphene oxide nanosheets for online specific enrichment of glycoproteins.

    Science.gov (United States)

    Zhou, Chanyuan; Chen, Xiaoman; Du, Zhuo; Li, Gongke; Xiao, Xiaohua; Cai, Zongwei

    2017-05-19

    A hybrid monolithic column based on aminophenylboronic acid (APBA)-functionalized graphene oxide (GO) has been developed and used for selective enrichment of glycoproteins. The APBA/GO composites were homogeneously incorporated into a polymer monolithic column with the help of oligomer matrix and followed by in situ polymerization. The effect of dispersion of APBA/GO composites in the polymerization mixture on the performance of the monolithic column was explored in detail. The presence of graphene oxide not only enlarged the BET surface area from 6.3m 2 /g to 169.4m 2 /g, but also provided abundant boronic acid moieties for glycoprotein extraction, which improved the enrichment selectivity and efficiency for glycoproteins. The APBA/GO hybrid monolithic column was incorporated into a sequential injection system, which facilitated online extraction of proteins. Combining the superior properties of extraordinary surface area of GO and the affinity interaction of APBA to glycoproteins, the APBA/GO hybrid monolithic column showed higher enrichment factors for glycoproteins than other proteins without cis-diol-containing groups. Also, under comparable or even shorter processing time and without the addition of any organic solvent, it showed higher binding capacity toward glycoproteins compared with the conventional boronate affinity monolithic column. The practical applicability of this system was demonstrated by processing of egg white samples for extraction of ovalbumin and ovotransferrin, and satisfactory results were obtained by assay with SDS-PAGE. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. A novel scalable and low latency hybrid data center network architecture based on flow controlled fast optical switches

    NARCIS (Netherlands)

    Yan, Fulong; Guelbenzu, Gonzalo; Calabretta, Nicola

    2018-01-01

    We present a novel hybrid DCN based on flow-controlled fast optical switches. Results show packet loss < 1.4E-5 and latency < 2.4μs for 100,000 servers (0.3 load). Costs and power consumptions are also compared with current technologies.

  5. Hybridization thermodynamics of DNA bound to gold nanoparticles

    International Nuclear Information System (INIS)

    Lang, Brian

    2010-01-01

    Isothermal Titration Calorimetry (ITC) was used to study the thermodynamics of hybridization on DNA-functionalized colloidal gold nanoparticles. When compared to the thermodynamics of hybridization of DNA that is free in solution, the differences in the values of the Gibbs free energy of reaction, Δ r G o , the enthalpy, Δ r H o , and entropy, Δ r S o , were small. The change in Δ r G o between the free and bound states was always positive but with statistical significance outside the 95% confidence interval, implying the free DNA is slightly more stable than when in the bound state. Additionally, ITC was also able to reveal information about the binding stoichiometry of the hybridization reactions on the DNA-functionalized gold nanoparticles, and indicates that there is a significant fraction of the DNA on gold nanoparticle surface that is unavailable for DNA hybridization. Furthermore, the fraction of available DNA is dependent on the spacer group on the DNA that is used to span the gold surface from that to the probe DNA.

  6. Whole-Body Magnetic Resonance Angiography at 3 Tesla Using a Hybrid Protocol in Patients with Peripheral Arterial Disease

    International Nuclear Information System (INIS)

    Nielsen, Yousef W.; Eiberg, Jonas P.; Logager, Vibeke B.; Schroeder, Torben V.; Just, Sven; Thomsen, Henrik S.

    2009-01-01

    The purpose of this study was to determine the diagnostic performance of 3T whole-body magnetic resonance angiography (WB-MRA) using a hybrid protocol in comparison with a standard protocol in patients with peripheral arterial disease (PAD). In 26 consecutive patients with PAD two different protocols were used for WB-MRA: a standard sequential protocol (n = 13) and a hybrid protocol (n = 13). WB-MRA was performed using a gradient echo sequence, body coil for signal reception, and gadoterate meglumine as contrast agent (0.3 mmol/kg body weight). Two blinded observers evaluated all WB-MRA examinations with regard to presence of stenoses, as well as diagnostic quality and degree of venous contamination in each of the four stations used in WB-MRA. Digital subtraction angiography served as the method of reference. Sensitivity for detecting significant arterial disease (luminal narrowing ≥ 50%) using standard-protocol WB-MRA for the two observers was 0.63 (95%CI: 0.51-0.73) and 0.66 (0.58-0.78). Specificities were 0.94 (0.91-0.97) and 0.96 (0.92-0.98), respectively. In the hybrid protocol WB-MRA sensitivities were 0.75 (0.64-0.84) and 0.70 (0.58-0.8), respectively. Specificities were 0.93 (0.88-0.96) and 0.95 (0.91-0.97). Interobserver agreement was good using both the standard and the hybrid protocol, with κ = 0.62 (0.44-0.67) and κ = 0.70 (0.59-0.79), respectively. WB-MRA quality scores were significantly higher in the lower leg using the hybrid protocol compared to standard protocol (p = 0.003 and p = 0.03, observers 1 and 2). Distal venous contamination scores were significantly lower with the hybrid protocol (p = 0.02 and p = 0.01, observers 1 and 2). In conclusion, hybrid-protocol WB-MRA shows a better diagnostic performance than standard protocol WB-MRA at 3 T in patients with PAD.

  7. Nucleon polarizabilities from deuteron Compton scattering within a Green's function hybrid approach

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrandt, R.P.; Hemmert, T.R. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Griesshammer, H.W. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Universitaet Erlangen-Nuernberg, Institut fuer Theoretische Physik III, Naturwissenschaftliche Fakultaet I, Erlangen (Germany); The George Washington University, Center for Nuclear Studies, Department of Physics, Washington DC (United States)

    2010-10-15

    We examine elastic Compton scattering from the deuteron for photon energies ranging from zero to 100MeV, using state-of-the-art deuteron wave functions and NN potentials. Nucleon-nucleon rescattering between emission and absorption of the two photons is treated by Green's functions in order to ensure gauge invariance and the correct Thomson limit. With this Green's function hybrid approach, we fulfill the low-energy theorem of deuteron Compton scattering and there is no significant dependence on the deuteron wave function used. Concerning the nucleon structure, we use the chiral effective field theory with explicit {delta} (1232) degrees of freedom within the small-scale expansion up to leading-one-loop order. Agreement with available data is good at all energies. Our 2-parameter fit to all elastic {gamma} d data leads to values for the static isoscalar dipole polarizabilities which are in excellent agreement with the isoscalar Baldin sum rule. Taking this value as additional input, we find {alpha}{sub E}{sup s} = (11.3{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and {beta}{sub M}{sup s} = (3.2{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and conclude by comparison to the proton numbers that neutron and proton polarizabilities are the same within rather small errors. (orig.)

  8. Nanoscale Organic−Inorganic Hybrid Lubricants

    KAUST Repository

    Kim, Daniel; Archer, Lynden A.

    2011-01-01

    Silica (SiO2) nanoparticles densely grafted with amphiphilic organic chains are used to create a family of organic-inorganic hybrid lubricants. Short sulfonate-functionalized alkylaryl chains covalently tethered to the particles form a dense corona

  9. The investigation of the design of hybrid operating room

    International Nuclear Information System (INIS)

    Jiang Weihao; Li Jun

    2011-01-01

    Objective: To investigate the design of the interventional operating room that can meet the needs of modern DSA operation, and the overall arrangement of the hybrid operating room should be reasonable, practical and perspective. Methods: The experience and understanding obtained from the designing and planning of the new Building of Radiology and Surgery in authors' hospital were summarized. In order to meet the requirements of aseptic surgical practices and a full-featured hybrid operating room the following factors should be carefully and synthetically taken into account: the room size, the functional sub-areas, the operational procedures, the aseptic specification, etc. Results: The sufficient verification and scientific design were the important link for building a hybrid operating room. It could provide the surgeons and interventional physicians with more alternative operating methods and it could represent the development trend of medical technology. Conclusion: When planning and designing a new DSA operating room, various factors related to the interventional procedures, such as the room size, the functional sub-areas, the operational procedures and the aseptic specification, should be carefully and synthetically taken into account. The standard of aseptic procedure must be strictly complied with and the various functional sub-areas need to be rationally distributed. The design of hybrid operating room, which joins the functions of both open surgery and interventional management together, should be scientific, practical and perspective. (authors)

  10. Hybrid mesons with auxiliary fields

    International Nuclear Information System (INIS)

    Buisseret, F.; Mathieu, V.

    2006-01-01

    Hybrid mesons are exotic mesons in which the color field is not in the ground state. Their understanding deserves interest from a theoretical point of view, because it is intimately related to nonperturbative aspects of QCD. Moreover, it seems that some recently detected particles, such as the π 1 (1600) and the Y(4260), are serious hybrid candidates. In this work, we investigate the description of such exotic hadrons by applying the auxiliary fields technique (also known as the einbein field method) to the widely used spinless Salpeter Hamiltonian with appropriate linear confinement. Instead of the usual numerical resolution, this technique allows to find simplified analytical mass spectra and wave functions of the Hamiltonian, which still lead to reliable qualitative predictions. We analyse and compare two different descriptions of hybrid mesons, namely a two-body q system with an excited flux tube, or a three-body qg system. We also compute the masses of the 1 -+ hybrids. Our results are shown to be in satisfactory agreement with lattice QCD and other effective models. (orig.)

  11. Optimizing the specificity of nucleic acid hybridization.

    Science.gov (United States)

    Zhang, David Yu; Chen, Sherry Xi; Yin, Peng

    2012-01-22

    The specific hybridization of complementary sequences is an essential property of nucleic acids, enabling diverse biological and biotechnological reactions and functions. However, the specificity of nucleic acid hybridization is compromised for long strands, except near the melting temperature. Here, we analytically derived the thermodynamic properties of a hybridization probe that would enable near-optimal single-base discrimination and perform robustly across diverse temperature, salt and concentration conditions. We rationally designed 'toehold exchange' probes that approximate these properties, and comprehensively tested them against five different DNA targets and 55 spurious analogues with energetically representative single-base changes (replacements, deletions and insertions). These probes produced discrimination factors between 3 and 100+ (median, 26). Without retuning, our probes function robustly from 10 °C to 37 °C, from 1 mM Mg(2+) to 47 mM Mg(2+), and with nucleic acid concentrations from 1 nM to 5 µM. Experiments with RNA also showed effective single-base change discrimination.

  12. An EEG/EOG-based hybrid brain-neural computer interaction (BNCI) system to control an exoskeleton for the paralyzed hand.

    Science.gov (United States)

    Soekadar, Surjo R; Witkowski, Matthias; Vitiello, Nicola; Birbaumer, Niels

    2015-06-01

    The loss of hand function can result in severe physical and psychosocial impairment. Thus, compensation of a lost hand function using assistive robotics that can be operated in daily life is very desirable. However, versatile, intuitive, and reliable control of assistive robotics is still an unsolved challenge. Here, we introduce a novel brain/neural-computer interaction (BNCI) system that integrates electroencephalography (EEG) and electrooculography (EOG) to improve control of assistive robotics in daily life environments. To evaluate the applicability and performance of this hybrid approach, five healthy volunteers (HV) (four men, average age 26.5 ± 3.8 years) and a 34-year-old patient with complete finger paralysis due to a brachial plexus injury (BPI) used EEG (condition 1) and EEG/EOG (condition 2) to control grasping motions of a hand exoskeleton. All participants were able to control the BNCI system (BNCI control performance HV: 70.24 ± 16.71%, BPI: 65.93 ± 24.27%), but inclusion of EOG significantly improved performance across all participants (HV: 80.65 ± 11.28, BPI: 76.03 ± 18.32%). This suggests that hybrid BNCI systems can achieve substantially better control over assistive devices, e.g., a hand exoskeleton, than systems using brain signals alone and thus may increase applicability of brain-controlled assistive devices in daily life environments.

  13. Functional stability of endothelial cells on a novel hybrid scaffold for vascular tissue engineering

    Energy Technology Data Exchange (ETDEWEB)

    Pankajakshan, Divya; Krishnan, Lissy K [Thrombosis Research Unit, Biomedical Technology Wing, Sree Chitra Tirunal Institute for Medical Sciences and Technology, Poojapura, Trivandrum 695 012 (India); Krishnan V, Kalliyana, E-mail: lissykk@sctimst.ac.i [Division of Polymer Technology, Biomedical Technology Wing, Sree Chitra Tirunal Institute for Medical Sciences and Technology, Poojapura, Trivandrum 695 012 (India)

    2010-12-15

    Porous and pliable conduits made of biodegradable polymeric scaffolds offer great potential for the development of blood vessel substitutes but they generally lack signals for cell proliferation, survival and maintenance of a normal phenotype. In this study we have prepared and evaluated porous poly({epsilon}-caprolactone) (PCL) integrated with fibrin composite (FC) to get a biomimetic hybrid scaffold (FC PCL) with the biological properties of fibrin, fibronectin (FN), gelatin, growth factors and glycosaminoglycans. Reduced platelet adhesion on a human umbilical vein endothelial cell-seeded hybrid scaffold as compared to bare PCL or FC PCL was observed, which suggests the non-thrombogenic nature of the tissue-engineered scaffold. Analysis of real-time polymerase chain reaction (RT-PCR) after 5 days of endothelial cell (EC) culture on a hybrid scaffold indicated that the prothrombotic von Willebrand factor and plasminogen activator inhibitor (PAI) were quiescent and stable. Meanwhile, dynamic expressions of tissue plasminogen activator (tPA) and endothelial nitric oxide synthase indicated the desired cell phenotype on the scaffold. On the hybrid scaffold, shear stress could induce enhanced nitric oxide release, which implicates vaso-responsiveness of EC grown on the tissue-engineered construct. Significant upregulation of mRNA for extracellular matrix (ECM) proteins, collagen IV and elastin, in EC was detected by RT-PCR after growing them on the hybrid scaffold and FC-coated tissue culture polystyrene (FC TCPS) but not on FN-coated TCPS. The results indicate that the FC PCL hybrid scaffold can accomplish a remodeled ECM and non-thrombogenic EC phenotype, and can be further investigated as a scaffold for cardiovascular tissue engineering. (communication)

  14. Functional stability of endothelial cells on a novel hybrid scaffold for vascular tissue engineering

    International Nuclear Information System (INIS)

    Pankajakshan, Divya; Krishnan, Lissy K; Krishnan V, Kalliyana

    2010-01-01

    Porous and pliable conduits made of biodegradable polymeric scaffolds offer great potential for the development of blood vessel substitutes but they generally lack signals for cell proliferation, survival and maintenance of a normal phenotype. In this study we have prepared and evaluated porous poly(ε-caprolactone) (PCL) integrated with fibrin composite (FC) to get a biomimetic hybrid scaffold (FC PCL) with the biological properties of fibrin, fibronectin (FN), gelatin, growth factors and glycosaminoglycans. Reduced platelet adhesion on a human umbilical vein endothelial cell-seeded hybrid scaffold as compared to bare PCL or FC PCL was observed, which suggests the non-thrombogenic nature of the tissue-engineered scaffold. Analysis of real-time polymerase chain reaction (RT-PCR) after 5 days of endothelial cell (EC) culture on a hybrid scaffold indicated that the prothrombotic von Willebrand factor and plasminogen activator inhibitor (PAI) were quiescent and stable. Meanwhile, dynamic expressions of tissue plasminogen activator (tPA) and endothelial nitric oxide synthase indicated the desired cell phenotype on the scaffold. On the hybrid scaffold, shear stress could induce enhanced nitric oxide release, which implicates vaso-responsiveness of EC grown on the tissue-engineered construct. Significant upregulation of mRNA for extracellular matrix (ECM) proteins, collagen IV and elastin, in EC was detected by RT-PCR after growing them on the hybrid scaffold and FC-coated tissue culture polystyrene (FC TCPS) but not on FN-coated TCPS. The results indicate that the FC PCL hybrid scaffold can accomplish a remodeled ECM and non-thrombogenic EC phenotype, and can be further investigated as a scaffold for cardiovascular tissue engineering. (communication)

  15. ON THE STABILIZATION OF THE LINEAR HYBRID SYSTEM STRUCTURE

    Directory of Open Access Journals (Sweden)

    Kirillov

    2014-11-01

    Full Text Available The linear control hybrid system, consisting of a fi- nite set of subsystems (modes having different dimensions, is considered. The moments of reset time are determined by some complementary function – evolutionary time. This function satisfies the special complementary ordinary differential equation. The mode stabilization problem is solved for some class of piecewise linear controls. The method of stabilization relies on the set of invariant planes, the existence of which is due to the special form of the hybrid system.

  16. Hybrid aluminium matrix composite AWJ turning using olivine and Barton garnet

    Czech Academy of Sciences Publication Activity Database

    Nag, A.; Ščučka, Jiří; Hlaváček, Petr; Klichová, Dagmar; Srivastava, A. K.; Hloch, Sergej; Dixit, A. R.; Foldyna, Josef; Zeleňák, Michal

    2017-01-01

    Roč. 92, September 2017 (2017), s. 1-8 ISSN 0268-3768 R&D Projects: GA MŠk ED2.1.00/03.0082; GA MŠk(CZ) LO1406 Institutional support: RVO:68145535 Keywords : abrasive water jet turning * abrasive mass flow rate * abrasivegrain * hybrid metalmatrixcomposite * surface topography Subject RIV: JQ - Machines ; Tools OBOR OECD: Mechanical engineering Impact factor: 2.209, year: 2016 https://link.springer.com/content/pdf/10.1007%2Fs00170-017-1036-0.pdf

  17. Nonsurgical treatment of hemifacial microsomia by therapeutic ultrasound and hybrid functional appliance

    Directory of Open Access Journals (Sweden)

    Tarek El-Bialy

    2010-03-01

    Full Text Available Tarek El-Bialy1, Ali Hasan2, Ahmad Janadas3, Tarik Albaghdadi41Division of Orthodontics, Department of Dentistry, University of Alberta, Edmonton, Alberta, Canada; 2Division of Orthodontics, Department of Preventive Dental Sciences, Faculty of Dentistry; 3Division of Oral and Maxillofacial Surgery, Department of Oral and Maxillofacial Surgery, Faculty of Dentistry; 4Division of Radiology, Faculty of Medicine, King Abdul Aziz University, Jeddah, Saudi ArabiaAim: Conventional treatment of patients with hemifacial microsomia involves orthognathic surgery and/or distraction osteogenesis of the mandible. Previous reports showed that low-intensity pulsed ultrasound (LIPUS enhances mandibular growth in growing rabbits and monkeys. In monkeys, LIPUS enhanced mandibular growth when combined with functional jaw orthopedic appliances. The purpose of this pilot study was to investigate if LIPUS could enhance mandibular growth in children with hemifacial microsomia.Methods: Five children (age range 3–11 years with hemifacial microsomia were treated with hybrid jaw orthopedic functional appliances and treatment of the affected mandibular condyle by LIPUS for 20 minutes per day.Results: The results showed that after one year of treatment, significant improvement of the underdeveloped side of patients’ faces and mandibles was recognized both clinically and radiographically.Discussion: Although improvement took a longer time than did a surgical approach, optimizing this technique may achieve better results in a shorter treatment time. A randomized controlled clinical trial to investigate the effect of optimized LIPUS application or functional appliances in the treatment of hemifacial microsomia is warranted.Keywords: hemifacial microsomia, LIPUS, non-surgical treatment, children

  18. Photoconductivity enhancement and charge transport properties in ruthenium-containing block copolymer/carbon nanotube hybrids.

    Science.gov (United States)

    Lo, Kin Cheung; Hau, King In; Chan, Wai Kin

    2018-04-05

    Functional polymer/carbon nanotube (CNT) hybrid materials can serve as a good model for light harvesting systems based on CNTs. This paper presents the synthesis of block copolymer/CNT hybrids and the characterization of their photocurrent responses by both experimental and computational approaches. A series of functional diblock copolymers was synthesized by reversible addition-fragmentation chain transfer polymerizations for the dispersion and functionalization of CNTs. The block copolymers contain photosensitizing ruthenium complexes and modified pyrene-based anchoring units. The photocurrent responses of the polymer/CNT hybrids were measured by photoconductive atomic force microscopy (PCAFM), from which the experimental data were analyzed by vigorous statistical models. The difference in photocurrent response among different hybrids was correlated to the conformations of the hybrids, which were elucidated by molecular dynamics simulations, and the electronic properties of polymers. The photoresponse of the block copolymer/CNT hybrids can be enhanced by introducing an electron-accepting block between the photosensitizing block and the CNT. We have demonstrated that the application of a rigorous statistical methodology can unravel the charge transport properties of these hybrid materials and provide general guidelines for the design of molecular light harvesting systems.

  19. Fourth Annual Report of the Independent Monitoring Group for A Vision for Change - the Report of the Expert Group on Mental Health Policy - June 2010

    OpenAIRE

    Department of Health (Ireland)

    2010-01-01

      Click here to download PDF 222KB Please scroll down for related documents   Related Documents: HSE National and Regional Progress Reports HSE – Key Deliverables 2009 – Report PDF 55KB HSE – National Report PDF 363KB HSE – Regional Report – Dublin Mid Leinster PDF 82KB HSE – Regional Report – Dublin North East PDF 89KB HSE – Regional Report – West PDF 91KB HSE – Regional Report -South PDF 152KB ...

  20. Dose-dependent acute effects of recombinant human TSH (rhTSH) on thyroid size and function. Comparison of 0.1, 0.3 and 0.9 mg of rhTSH

    DEFF Research Database (Denmark)

    Fast, Søren; Nielsen, Viveque Egsgaard; Bonnema, Steen Joop

    2009-01-01

    Context: Recombinant human TSH (rhTSH) is used to augment the effect of radioiodine therapy for nontoxic multinodular goitre. Reports of acute thyroid swelling and hyperthyroidism warrant safety studies evaluating whether these side-effects are dose-dependent. Objective: To determine the effects...... on thyroid size and function of various doses of rhTSH. Design: In nine healthy male volunteers the effect of placebo, 0.1, 0.3 and 0.9 mg of rhTSH was examined in a paired design including four consecutive study rounds. Main outcome measures: Were evaluated at baseline, 24h, 48h, 96h, 7 days and 28 days...... after rhTSH and included: Thyroid volume (TV) estimation by planimetric ultrasound, and thyroid function by serum TSH, freeT3, freeT4 and Tg levels. Results: Following placebo or 0.1 mg rhTSH the TV did not change significantly from baseline at any time. At 24 and 48 hours after administration of 0.3 mg...

  1. The RETRAN-03 computer code

    International Nuclear Information System (INIS)

    Paulsen, M.P.; McFadden, J.H.; Peterson, C.E.; McClure, J.A.; Gose, G.C.; Jensen, P.J.

    1991-01-01

    The RETRAN-03 code development effort is designed to overcome the major theoretical and practical limitations associated with the RETRAN-02 computer code. The major objectives of the development program are to extend the range of analyses that can be performed with RETRAN, to make the code more dependable and faster running, and to have a more transportable code. The first two objectives are accomplished by developing new models and adding other models to the RETRAN-02 base code. The major model additions for RETRAN-03 are as follows: implicit solution methods for the steady-state and transient forms of the field equations; additional options for the velocity difference equation; a new steady-state initialization option for computer low-power steam generator initial conditions; models for nonequilibrium thermodynamic conditions; and several special-purpose models. The source code and the environmental library for RETRAN-03 are written in standard FORTRAN 77, which allows the last objective to be fulfilled. Some models in RETRAN-02 have been deleted in RETRAN-03. In this paper the changes between RETRAN-02 and RETRAN-03 are reviewed

  2. Hybrid Effect Evaluation of Steel Fiber and Carbon Fiber on the Performance of the Fiber Reinforced Concrete.

    Science.gov (United States)

    Song, Weimin; Yin, Jian

    2016-08-18

    Fiber reinforcement is an important method to enhance the performance of concrete. In this study, the compressive test and impact test were conducted, and then the hybrid effect between steel fiber (SF) and carbon fiber (CF) was evaluated by employing the hybrid effect index. Compressive toughness and impact toughness of steel fiber reinforced concrete (SFRC), carbon fiber reinforced concrete (CFRC) and hybrid fiber reinforced concrete (HFRC) were explored at steel fiber volume fraction 0.5%, 1%, 1.5% and carbon fiber 0.1%, 0.2%, 0.3%. Results showed that the addition of steel fiber and carbon fiber can increase the compressive strength. SF, CF and the hybridization between them could increase the compressive toughness significantly. The impact test results showed that as the volume of fiber increased, the impact number of the first visible crack and the ultimate failure also increased. The improvement of toughness mainly lay in improving the crack resistance after the first crack. Based on the test results, the positive hybrid effect of steel fiber and carbon fiber existed in hybrid fiber reinforced concrete. The relationship between the compressive toughness and impact toughness was also explored.

  3. Two-Dimensional Tellurene as Excellent Thermoelectric Material

    KAUST Repository

    Sharma, Sitansh

    2018-04-20

    We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10–11 cm–2, for example, a figure of merit of ZTxx = 0.8 is achieved.

  4. Design, analysis and modeling of a novel hybrid powertrain system based on hybridized automated manual transmission

    Science.gov (United States)

    Wu, Guang; Dong, Zuomin

    2017-09-01

    Hybrid electric vehicles are widely accepted as a promising short to mid-term technical solution due to noticeably improved efficiency and lower emissions at competitive costs. In recent years, various hybrid powertrain systems were proposed and implemented based on different types of conventional transmission. Power-split system, including Toyota Hybrid System and Ford Hybrid System, are well-known examples. However, their relatively low torque capacity, and the drive of alternative and more advanced designs encouraged other innovative hybrid system designs. In this work, a new type of hybrid powertrain system based hybridized automated manual transmission (HAMT) is proposed. By using the concept of torque gap filler (TGF), this new hybrid powertrain type has the potential to overcome issue of torque gap during gearshift. The HAMT design (patent pending) is described in details, from gear layout and design of gear ratios (EV mode and HEV mode) to torque paths at different gears. As an analytical tool, mutli-body model of vehicle equipped with this HAMT was built to analyze powertrain dynamics at various steady and transient modes. A gearshift was decomposed and analyzed based basic modes. Furthermore, a Simulink-SimDriveline hybrid vehicle model was built for the new transmission, driveline and vehicle modular. Control strategy has also been built to harmonically coordinate different powertrain components to realize TGF function. A vehicle launch simulation test has been completed under 30% of accelerator pedal position to reveal details during gearshift. Simulation results showed that this HAMT can eliminate most torque gap that has been persistent issue of traditional AMT, improving both drivability and performance. This work demonstrated a new type of transmission that features high torque capacity, high efficiency and improved drivability.

  5. Hybrid robotic systems for upper limb rehabilitation after stroke: A review.

    Science.gov (United States)

    Resquín, Francisco; Cuesta Gómez, Alicia; Gonzalez-Vargas, Jose; Brunetti, Fernando; Torricelli, Diego; Molina Rueda, Francisco; Cano de la Cuerda, Roberto; Miangolarra, Juan Carlos; Pons, José Luis

    2016-11-01

    In recent years the combined use of functional electrical stimulation (FES) and robotic devices, called hybrid robotic rehabilitation systems, has emerged as a promising approach for rehabilitation of lower and upper limb motor functions. This paper presents a review of the state of the art of current hybrid robotic solutions for upper limb rehabilitation after stroke. For this aim, studies have been selected through a search using web databases: IEEE-Xplore, Scopus and PubMed. A total of 10 different hybrid robotic systems were identified, and they are presented in this paper. Selected systems are critically compared considering their technological components and aspects that form part of the hybrid robotic solution, the proposed control strategies that have been implemented, as well as the current technological challenges in this topic. Additionally, we will present and discuss the corresponding evidences on the effectiveness of these hybrid robotic therapies. The review also discusses the future trends in this field. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

  6. Hybrid Propulsion Demonstration Program 250K Hybrid Motor

    Science.gov (United States)

    Story, George; Zoladz, Tom; Arves, Joe; Kearney, Darren; Abel, Terry; Park, O.

    2003-01-01

    The Hybrid Propulsion Demonstration Program (HPDP) program was formed to mature hybrid propulsion technology to a readiness level sufficient to enable commercialization for various space launch applications. The goal of the HPDP was to develop and test a 250,000 pound vacuum thrust hybrid booster in order to demonstrate hybrid propulsion technology and enable manufacturing of large hybrid boosters for current and future space launch vehicles. The HPDP has successfully conducted four tests of the 250,000 pound thrust hybrid rocket motor at NASA's Stennis Space Center. This paper documents the test series.

  7. Modifications to Langley 0.3-m TCT adaptive wall software for heavy gas test medium, phase 1 studies

    Science.gov (United States)

    Murthy, A. V.

    1992-01-01

    The scheme for two-dimensional wall adaptation with sulfur hexafluoride (SF6) as test gas in the NASA Langley Research Center 0.3-m Transonic Cryogenic Tunnel (0.3-m TCT) is presented. A unified version of the wall adaptation software has been developed to function in a dual gas operation mode (nitrogen or SF6). The feature of ideal gas calculations for nitrogen operation is retained. For SF6 operation, real gas properties have been computed using the departure function technique. Installation of the software on the 0.3-m TCT ModComp-A computer and preliminary validation with nitrogen operation were found to be satisfactory. Further validation and improvements to the software will be undertaken when the 0.3-m TCT is ready for operation with SF6 gas.

  8. Screened coulomb hybrid DFT study on electronic structure and optical properties of anionic and cationic Te-doped anatase TiO2

    KAUST Repository

    Harb, Moussab

    2013-01-01

    The origin of the enhanced visible-light optical absorption in Te-doped bulk anatase TiO2 is investigated in the framework of DFT and DFPT within HSE06 in order to ensure accurate electronic structure and optical transition predictions. Various

  9. Mitochondrial Recombination and Introgression during Speciation by Hybridization.

    Science.gov (United States)

    Leducq, Jean-Baptiste; Henault, Mathieu; Charron, Guillaume; Nielly-Thibault, Lou; Terrat, Yves; Fiumera, Heather L; Shapiro, B Jesse; Landry, Christian R

    2017-08-01

    Genome recombination is a major source of genotypic diversity and contributes to adaptation and speciation following interspecies hybridization. The contribution of recombination in these processes has been thought to be largely limited to the nuclear genome because organelles are mostly uniparentally inherited in animals and plants, which prevents recombination. Unicellular eukaryotes such as budding yeasts do, however, transmit mitochondria biparentally, suggesting that during hybridization, both parents could provide alleles that contribute to mitochondrial functions such as respiration and metabolism in hybrid populations or hybrid species. We examined the dynamics of mitochondrial genome transmission and evolution during speciation by hybridization in the natural budding yeast Saccharomyces paradoxus. Using population-scale mitochondrial genome sequencing in two endemic North American incipient species SpB and SpC and their hybrid species SpC*, we found that both parental species contributed to the hybrid mitochondrial genome through recombination. We support our findings by showing that mitochondrial recombination between parental types is frequent in experimental crosses that recreate the early step of this speciation event. In these artificial hybrids, we observed that mitochondrial genome recombination enhances phenotypic variation among diploid hybrids, suggesting that it could play a role in the phenotypic differentiation of hybrid species. Like the nuclear genome, the mitochondrial genome can, therefore, also play a role in hybrid speciation. © The Author 2017. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  10. Novel brewing yeast hybrids: creation and application.

    Science.gov (United States)

    Krogerus, Kristoffer; Magalhães, Frederico; Vidgren, Virve; Gibson, Brian

    2017-01-01

    The natural interspecies Saccharomyces cerevisiae × Saccharomyces eubayanus hybrid yeast is responsible for global lager beer production and is one of the most important industrial microorganisms. Its success in the lager brewing environment is due to a combination of traits not commonly found in pure yeast species, principally low-temperature tolerance, and maltotriose utilization. Parental transgression is typical of hybrid organisms and has been exploited previously for, e.g., the production of wine yeast with beneficial properties. The parental strain S. eubayanus has only been discovered recently and newly created lager yeast strains have not yet been applied industrially. A number of reports attest to the feasibility of this approach and artificially created hybrids are likely to have a significant impact on the future of lager brewing. De novo S. cerevisiae × S. eubayanus hybrids outperform their parent strains in a number of respects, including, but not restricted to, fermentation rate, sugar utilization, stress tolerance, and aroma formation. Hybrid genome function and stability, as well as different techniques for generating hybrids and their relative merits are discussed. Hybridization not only offers the possibility of generating novel non-GM brewing yeast strains with unique properties, but is expected to aid in unraveling the complex evolutionary history of industrial lager yeast.

  11. The effect of invasive hybrid taxa on the ecological succession of coastal marshes

    Science.gov (United States)

    Hybridization following colonization of invasive species in novel environments frequently results in offspring with improved biological and competitive functions referred to as heterosis or hybrid vigor. However, little is known about the effect of these invasive hybrids on the structuring and funct...

  12. 46 CFR 151.03-19 - Environment.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 5 2010-10-01 2010-10-01 false Environment. 151.03-19 Section 151.03-19 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) CERTAIN BULK DANGEROUS CARGOES BARGES CARRYING BULK LIQUID HAZARDOUS MATERIAL CARGOES Definitions § 151.03-19 Environment. This term refers to the atmosphere...

  13. H2S Sensing by Hybrids Based on Nanocrystalline SnO2 Functionalized with Cu(II Organometallic Complexes: The Role of the Ligand Platform

    Directory of Open Access Journals (Sweden)

    Marina Rumyantseva

    2017-11-01

    Full Text Available This paper deals with the functionalization of nanocrystalline SnO2 with Cu(II complexes with organic ligands, aimed at the improvement of sensor selectivity towards gas molecules. For the synthesis of metalorganic/SnO2 hybrid material complexes of Cu(II with phthalocyanine, porphyrinines, bipyridine and azadithiacrown etherwere used. The analysis of gas sensor properties showed the possibility of increasing the sensitivity and selectivity of hybrid materials in H2S detection due to the electron transfer from SnO2 to an adsorbed organic molecule, which changes during the interaction between H2S and Cu(II ions.

  14. Self-organization of Au–CdSe hybrid nanoflowers at different length scales via bi-functional diamine linkers

    Energy Technology Data Exchange (ETDEWEB)

    AbouZeid, Khaled Mohamed [Virginia Commonwealth University, Department of Chemistry (United States); Mohamed, Mona Bakr [Cairo University, National Institute of Laser Enhanced Science (NILES) (Egypt); El-Shall, M. Samy, E-mail: mselshal@vcu.edu [Virginia Commonwealth University, Department of Chemistry (United States)

    2016-01-15

    This work introduces a series of molecular bridging bi-functional linkers to produce laterally self-assembled nanostructures of the Au–CdSe nanoflowers on different length scales ranging from 10 nm to 100 microns. Assembly of Au nanocrystals within amorphous CdSe rods is found in the early stages of the growth of the Au–CdSe nanoflowers. The Au–CdSe nanoflowers are formed through a one-pot low temperature (150 °C) process where CdSe clusters are adsorbed on the surface of the Au cores, and they then start to form multiple arms and branches resulting in flower-shaped hybrid nanostructures. More complex assembly at a micron length scale can be achieved by means of bi-functional capping agents with appropriate alkyl chain lengths, such as 1,12-diaminododecane.

  15. Hybrid Methods in Designing Sierpinski Gasket Antennas

    Directory of Open Access Journals (Sweden)

    Mudrik Alaydrus

    2010-12-01

    Full Text Available Sierpinki gasket antennas as example of fractal antennas show multiband characteristics. The computer simulation of Sierpinksi gasket monopole with finite ground needs prohibitively large computer memory and more computational time. Hybrid methods consist of surface integral equation method and physical optics or uniform geometrical theory of diffraction should alleviate this computational burdens. The so-called full hybridization of the different methods with modifying the incoming electromagnetic waves in case of hybrid method surface integral equation method and physical optics and modification of the Greens function for hybrid method surface integral equation method and uniform geometrical theory of diffraction plays the central role in the observation. Comparison between results of different methods are given and also measurements of three Sierpinksi gasket antennas. The multiband characteristics of the antennas still can be seen with some reduction and enhancement of resonances.

  16. 19 CFR 212.03 - Proceedings covered.

    Science.gov (United States)

    2010-04-01

    ... 19 Customs Duties 3 2010-04-01 2010-04-01 false Proceedings covered. 212.03 Section 212.03 Customs Duties UNITED STATES INTERNATIONAL TRADE COMMISSION INVESTIGATIONS OF UNFAIR PRACTICES IN IMPORT TRADE IMPLEMENTATION OF THE EQUAL ACCESS TO JUSTICE ACT General Provisions § 212.03 Proceedings covered. (a) The Act...

  17. Heterogeneous Catalysis of Polyoxometalate Based Organic–Inorganic Hybrids

    Directory of Open Access Journals (Sweden)

    Yuanhang Ren

    2015-03-01

    Full Text Available Organic–inorganic hybrid polyoxometalate (POM compounds are a subset of materials with unique structures and physical/chemical properties. The combination of metal-organic coordination complexes with classical POMs not only provides a powerful way to gain multifarious new compounds but also affords a new method to modify and functionalize POMs. In parallel with the many reports on the synthesis and structure of new hybrid POM compounds, the application of these compounds for heterogeneous catalysis has also attracted considerable attention. The hybrid POM compounds show noteworthy catalytic performance in acid, oxidation, and even in asymmetric catalytic reactions. This review summarizes the design and synthesis of organic–inorganic hybrid POM compounds and particularly highlights their recent progress in heterogeneous catalysis.

  18. What controls the hybridization thermodynamics of spherical nucleic acids?

    Science.gov (United States)

    Randeria, Pratik S; Jones, Matthew R; Kohlstedt, Kevin L; Banga, Resham J; Olvera de la Cruz, Monica; Schatz, George C; Mirkin, Chad A

    2015-03-18

    The hybridization of free oligonucleotides to densely packed, oriented arrays of DNA modifying the surfaces of spherical nucleic acid (SNA)-gold nanoparticle conjugates occurs with negative cooperativity; i.e., each binding event destabilizes subsequent binding events. DNA hybridization is thus an ever-changing function of the number of strands already hybridized to the particle. Thermodynamic quantification of this behavior reveals a 3 orders of magnitude decrease in the binding constant for the capture of a free oligonucleotide by an SNA conjugate as the fraction of pre-hybridized strands increases from 0 to ∼30%. Increasing the number of pre-hybridized strands imparts an increasing enthalpic penalty to hybridization that makes binding more difficult, while simultaneously decreasing the entropic penalty to hybridization, which makes binding more favorable. Hybridization of free DNA to an SNA is thus governed by both an electrostatic barrier as the SNA accumulates charge with additional binding events and an effect consistent with allostery, where hybridization at certain sites on an SNA modify the binding affinity at a distal site through conformational changes to the remaining single strands. Leveraging these insights allows for the design of conjugates that hybridize free strands with significantly higher efficiencies, some of which approach 100%.

  19. Hybrid magnetorheological fluid–elastomeric lag dampers for helicopter stability augmentation

    International Nuclear Information System (INIS)

    Hu Wei; Wereley, Norman M

    2008-01-01

    A laboratory demonstration of a hybrid magnetorheological fluid–elastomeric (MRFE) damper is investigated for adjustable or programmable lag mode damping in helicopters, so that damping requirements can be varied as a function of different flight conditions. The laboratory demonstration of this hybrid MRFE lag damper consists of a double lap shear elastomeric damper in parallel with two magnetorheological (MR) flow mode dampers. This is compared to a damper where only elastomeric materials are implemented, i.e., a double lap shear specimen. The relationship between the output force and the quasi-steady harmonic displacement input to a flow mode MR damper is exploited, where the output force can be adjusted as a function of applied magnetic field. Equivalent viscous damping is used to compare the damping characteristics of the hybrid damper to a conventional elastomeric damper under steady-state sinusoidal displacement excitation. To demonstrate feasibility, a hybrid MRFE damper test setup is designed, and single frequency (lag frequency or rotor in-plane bending frequency) and dual frequency (lag frequency and rotor frequency) tests are conducted under different magnetic fields. The hybrid MRFE damper exhibits amplitude-dependent damping behavior. However, with application of a magnetic field, the damping level is controlled to a specific damping level objective as a function of displacement amplitude. Similarly, under dual frequency conditions, damping degradation at the lag frequency, because of lag motion at the rotor frequency, can also be recovered by increasing magnetic field. A time-domain analysis is developed to study the nonlinear dynamic behavior of the hybrid MRFE damper. Using rate-dependent elasto-slides, the amplitude-dependent behavior of the hybrid MRFE damper is accurately reconstructed using both constant and current-dependent (i.e. controllable) parameters. The analysis is physically motivated and can be applied to the elastomer and MR fluid

  20. Functional efficiency comparison between split- and parallel-hybrid using advanced energy flow analysis methods

    Energy Technology Data Exchange (ETDEWEB)

    Guttenberg, Philipp; Lin, Mengyan [Romax Technology, Nottingham (United Kingdom)

    2009-07-01

    The following paper presents a comparative efficiency analysis of the Toyota Prius versus the Honda Insight using advanced Energy Flow Analysis methods. The sample study shows that even very different hybrid concepts like a split- and a parallel-hybrid can be compared in a high level of detail and demonstrates the benefit showing exemplary results. (orig.)

  1. Electrical and optical properties of Si-doped Ga2O3

    Science.gov (United States)

    Li, Yin; Yang, Chuanghua; Wu, Liyuan; Zhang, Ru

    2017-05-01

    The charge densities, band structure, density of states, dielectric functions of Si-doped β-Ga2O3 have been investigated based on the density functional theory (DFT) within the hybrid functional HSE06. The heavy doping makes conduction band split out more bands and further influences the band structure. It decreases the band gap and changes from a direct gap to an indirect gap. After doping, the top of the valence bands is mainly composed by the O-2p states, Si-3p states and Ga-4p states and the bottom of the conduction bands is almost formed by the Si-3s, Si-3p and Ga-4s orbits. The anisotropic optical properties have been investigated by means of the complex dielectric function. After the heavy Si doping, the position of absorption band edges did not change much. The slope of the absorption curve descends and indicates that the absorption became more slow for Si-doped β-Ga2O3 than undoped one due to the indirect gap of Si-doped β-Ga2O3.

  2. 46 CFR 151.03-39 - Ocean.

    Science.gov (United States)

    2010-10-01

    ... HAZARDOUS MATERIAL CARGOES Definitions § 151.03-39 Ocean. A designation for all vessels normally navigating the waters of any ocean or the Gulf of Mexico more than 20 nautical miles offshore. ... 46 Shipping 5 2010-10-01 2010-10-01 false Ocean. 151.03-39 Section 151.03-39 Shipping COAST GUARD...

  3. Hybrid Life Support System Technology Demonstrations

    Science.gov (United States)

    Morrow, R. C.; Wetzel, J. P.; Richter, R. C.

    2018-02-01

    Demonstration of plant-based hybrid life support technologies in deep space will validate the function of these technologies for long duration missions, such as Mars transit, while providing dietary variety to improve habitability.

  4. Multilayered Functional Insulation System (MFIS) for AC Power Transmission in High Voltage Hybrid Electrical Propulsion

    Science.gov (United States)

    Lizcano, Maricela

    2017-01-01

    High voltage hybrid electric propulsion systems are now pushing new technology development efforts for air transportation. A key challenge in hybrid electric aircraft is safe high voltage distribution and transmission of megawatts of power (>20 MW). For the past two years, a multidisciplinary materials research team at NASA Glenn Research Center has investigated the feasibility of distributing high voltage power on future hybrid electric aircraft. This presentation describes the team's approach to addressing this challenge, significant technical findings, and next steps in GRC's materials research effort for MW power distribution on aircraft.

  5. Effect of Cu-doping on structural and electrical properties of Ni0.4-xCu0.3+xMg0.3Fe2O4 ferrites prepared using sol-gel method

    Science.gov (United States)

    Dhaou, Mohamed Houcine

    2018-06-01

    Ni0.4-xCu0.3+xMg0.3Fe2O4 spinel ferrites were prepared by sol-gel technique. X-ray diffraction results indicate that ferrite samples have a cubic spinel-type structure with ? space group. The electrical properties of the studied samples using complex impedance spectroscopy technique have been investigated as a function of frequency at different temperatures. We found that the addition of copper in Ni0.4-xCu0.3+xMg0.3Fe2O4 ferrite system can improve its conductivity. Dielectric properties have been discussed in terms of hopping of charge carriers between Fe2+ and Fe3+ ions. For all samples, frequency dependence of the imaginary part of impedance (Z") shows the existence of relaxation phenomenon. The appropriate equivalent circuit configuration for modeling the Nyquist plots of impedance is of the type of (Rg + Rgb//Cgb).

  6. Using Protein Dimers to Maximize the Protein Hybridization Efficiency with Multisite DNA Origami Scaffolds.

    Directory of Open Access Journals (Sweden)

    Vikash Verma

    Full Text Available DNA origami provides a versatile platform for conducting 'architecture-function' analysis to determine how the nanoscale organization of multiple copies of a protein component within a multi-protein machine affects its overall function. Such analysis requires that the copy number of protein molecules bound to the origami scaffold exactly matches the desired number, and that it is uniform over an entire scaffold population. This requirement is challenging to satisfy for origami scaffolds with many protein hybridization sites, because it requires the successful completion of multiple, independent hybridization reactions. Here, we show that a cleavable dimerization domain on the hybridizing protein can be used to multiplex hybridization reactions on an origami scaffold. This strategy yields nearly 100% hybridization efficiency on a 6-site scaffold even when using low protein concentration and short incubation time. It can also be developed further to enable reliable patterning of a large number of molecules on DNA origami for architecture-function analysis.

  7. Anatase TiO{sub 2} nanowires functionalized by organic sensitizers for solar cells: A screened Coulomb hybrid density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Ünal, Hatice; Mete, Ersen, E-mail: emete@balikesir.edu.tr [Deparment of Physics, Balikesir University, Balikesir 10145 (Turkey); Gunceler, Deniz [Deparment of Physics, Cornell University, Ithaca, New York 14853 (United States); Gülseren, Oğuz [Department of Physics, Bilkent University, Ankara 06800 (Turkey); Ellialtioğlu, Şinasi [Basic Sciences, TED University, Ankara 06420 (Turkey)

    2015-11-21

    The adsorption of two different organic molecules cyanidin glucoside (C{sub 21}O{sub 11}H{sub 20}) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional theory calculations. The electronic structures and optical spectra of resulting dye–nanowire combined systems show distinct features for these types of photochromophores. The lowest unoccupied molecular orbital of the natural dye cyanidin glucoside is located below the conduction band of the semiconductor while, in the case of TA-St-CA, it resonates with the states inside the conduction band. The wide-bandgap anatase nanowires can be functionalized for solar cells through electron-hole generation and subsequent charge injection by these dye sensitizers. The intermolecular charge transfer character of Donor-π-Acceptor type dye TA-St-CA is substantially modified by its adsorption on TiO{sub 2} surfaces. Cyanidin glucoside exhibits relatively stronger anchoring on the nanowires through its hydroxyl groups. The atomic structures of dye–nanowire systems re-optimized with the inclusion of nonlinear solvation effects showed that the binding strengths of both dyes remain moderate even in ionic solutions.

  8. Structural, electronic and optical properties of silver delafossite oxides: A first-principles study with hybrid functional

    International Nuclear Information System (INIS)

    Kumar, Mukesh; Persson, Clas

    2013-01-01

    Ternary delafossite compounds are potential materials for optoelectronic devices. Employing a first-principles method, we calculate the structural, electronic, and optical properties of the silver based compounds AgMO 2 (M=Al, Ga or In), which crystallize in delafossite structure. Our calculations show that these AgMO 2 oxides have indirect band gaps and the gap energies are in the region of 1.6–3.0 eV whereas, the lowest direct band gap energies are estimated in the range of 2.6–4.3 eV. Furthermore, we find that AgMO 2 compounds exhibit a strong anisotropy for the dielectric function and absorption spectra. The absorption onset for these compounds occurs well above the band gap energies. Overall, we show that the hybrid functional improves the lattice parameters and band gap energies and the calculated values are in good agreement with the experimental values

  9. On The Physico-Mechanics, Thermal and Microstructure Properties of Hybrid Composite Epoxy-Geopolymer for Geothermal Pipe Application

    Directory of Open Access Journals (Sweden)

    Firawati Ira

    2017-01-01

    Full Text Available The objective of this study is to determine the effect of epoxy resin on the physico-mechanics, thermal and microstructure properties of geopolymers hybrid composites for geothermal pipe application. Hybrid composite epoxy-geopolymers pipes were produced through alkali activation method of class-C fly ash and epoxy resin. The mass of epoxy-resin was varied relative to the mass of fly ash namely 0% (SPG01, 5% (SPG02, 10% (SPG03, 15% (SPG04, and 20% (SPG05. The resulting materials were stored in open air for 28 days before conducting any measurements. The densities of the product composites were measured before and after the samples immersed in boiling water for 3 hours. The mechanical strength of the resulting geothermal pipes was measured by using splitting tensile measurement. The thermal properties of the pipes were measured by means of thermal conductivity measurement, differential scanning calorimetry (DSC and fire resistance measurements. The chemical resistance was measured by immersing the samples into 1M H2SO4 solution for 4 days. The microstructure properties of the resulting materials were examined by using x-ray diffraction (XRD and Scanning Electron Microscopy-Energy Dispersive Spectroscopy (SEM-EDS. The results of this study showed that hybrid composite epoxy-geopolymers SPG02 and SPG03 are suitable to be applied as geothermal pipes.

  10. Piezoelectric touch-sensitive flexible hybrid energy harvesting nanoarchitectures

    International Nuclear Information System (INIS)

    Choi, Dukhyun; Kim, Eok Su; Kim, Tae Sang; Lee, Sang Yoon; Choi, Jae-Young; Kim, Jong Min; Lee, Keun Young; Lee, Kang Hyuck; Kim, Sang-Woo

    2010-01-01

    In this work, we report a flexible hybrid nanoarchitecture that can be utilized as both an energy harvester and a touch sensor on a single platform without any cross-talk problems. Based on the electron transport and piezoelectric properties of a zinc oxide (ZnO) nanostructured thin film, a hybrid cell was designed and the total thickness was below 500 nm on a plastic substrate. Piezoelectric touch signals were demonstrated under independent and simultaneous operations with respect to photo-induced charges. Different levels of piezoelectric output signals from different magnitudes of touching pressures suggest new user-interface functions from our hybrid cell. From a signal controller, the decoupled performance of a hybrid cell as an energy harvester and a touch sensor was confirmed. Our hybrid approach does not require additional assembly processes for such multiplex systems of an energy harvester and a touch sensor since we utilize the coupled material properties of ZnO and output signal processing. Furthermore, the hybrid cell can provide a multi-type energy harvester by both solar and mechanical touching energies.

  11. Uncertain Quality Function Deployment Using a Hybrid Group Decision Making Model

    Directory of Open Access Journals (Sweden)

    Ze-Ling Wang

    2016-11-01

    Full Text Available Quality function deployment (QFD is a widely used quality system tool for translating customer requirements (CRs into the engineering design requirements (DRs of products or services. The conventional QFD analysis, however, has been criticized as having some limitations such as in the assessment of relationships between CRs and DRs, the determination of CR weights and the prioritization of DRs. This paper aims to develop a new hybrid group decision-making model based on hesitant 2-tuple linguistic term sets and an extended QUALIFLEX (qualitative flexible multiple criteria method approach for handling QFD problems with incomplete weight information. First, hesitant linguistic term sets are combined with interval 2-tuple linguistic variables to express various uncertainties in the assessment information of QFD team members. Borrowing the idea of grey relational analysis (GRA, a multiple objective optimization model is constructed to determine the relative weights of CRs. Then, an extended QUALIFLEX approach with an inclusion comparison method is suggested to determine the ranking of the DRs identified in QFD. Finally, an analysis of a market segment selection problem is conducted to demonstrate and validate the proposed QFD approach.

  12. Analisis Bahaya Fisik: Hubungan Tingkat Pencahayaan dan Keluhan Mata Pekerja pada Area Perkantoran Health, Safety, and Environmental (HSE PT. Pertamina RU VI Balongan

    Directory of Open Access Journals (Sweden)

    Dina Rahmayanti

    2016-04-01

    Full Text Available The eyes are part of the body that must be protected workers safety and health. Sufficient light is one of the most important aspects that determine the health of the eye, excellent lighting intensity affects the eyes. This study was performed at PT Pertamina RU VI Balongan, based on observation in the work area, it is necessary to evaluate the intensity of light and eye strain workers in a unit of PT. Pertamina Refinery Unit VI Balongan.Be collected from primary and secondary data and processing in the form of statistical testing using Microsoft Excel and SPSS Software 2.0. Tests conducted on four types of questionnaires and data variables intensity lighting in the office area of HSE unit RU VI Balongan.There are 12 rooms which have the following illumination standard (under 300 lux. Based on a statistical test between the variable quality of the lighting of the eye complaints get results there are two variables that have a relationship. In addition, all respondents had complaints of eye fatigue that varies with the highest percentage of 80% with complaints of eye feel sleepy and 63% of workers feel pain in the neck or shoulder.

  13. An analysis of calcium carbonate/polymer hybrid crystals applying contrast variation SANS

    International Nuclear Information System (INIS)

    Endo, Hitoshi; Schwahn, Dietmar; Coelfen, Helmut

    2004-01-01

    The geometry of calcium carbonate (CaCO 3 )/polymer hybrid crystals was investigated by means of the contrast variation small angle neutron scattering. Our sophisticated contrast variation method led to decomposition of the measured scattering intensities into partial scattering functions of each component. These decomposed partial scattering functions gave detailed information on each component in the hybrid particle. Especially, on the basis of the Babinet principle (or incompressibility hypothesis), the comparison of the cross terms led to the relationships of each scattering amplitude. In this way, we could determine the geometry of the hybrid crystals in detail

  14. An analysis of calcium carbonate/polymer hybrid crystals applying contrast variation SANS

    Energy Technology Data Exchange (ETDEWEB)

    Endo, Hitoshi; Schwahn, Dietmar; Coelfen, Helmut

    2004-07-15

    The geometry of calcium carbonate (CaCO{sub 3})/polymer hybrid crystals was investigated by means of the contrast variation small angle neutron scattering. Our sophisticated contrast variation method led to decomposition of the measured scattering intensities into partial scattering functions of each component. These decomposed partial scattering functions gave detailed information on each component in the hybrid particle. Especially, on the basis of the Babinet principle (or incompressibility hypothesis), the comparison of the cross terms led to the relationships of each scattering amplitude. In this way, we could determine the geometry of the hybrid crystals in detail.

  15. Multi-machine transport analysis of hybrid discharges from the ITPA profile database

    International Nuclear Information System (INIS)

    Artaud, J.F.; Bourdelle, C.; Joffrin, E.; Kinsey, J.; Tala, T.J.J.; Fujita, T.; Sakamoto, Y.; Na, Y.S.; Sips, A.C.C.; Na, Y.S.; Parail, V.V.

    2005-01-01

    Current diffusion, heat transport modelling, and linear gyrokinetic stability analysis have been carried out on a set of 7 hybrid discharges from AUG, DIII-D, JET and JT-60U, in order to gain better understanding of the physics underlying this promising candidate scenario for ITER. Within this dataset, the GLF23 model has a higher accuracy than the Weiland model in predicting the temperature profiles in the region 0.3 N on extended duration. (authors)

  16. Hybrid Warfare Studies and Russia’s Example in Crimea

    Directory of Open Access Journals (Sweden)

    Mehmet Seyfettin EROL

    2015-12-01

    Full Text Available Although Hybrid Warfare is an old concept, theoretical studies in the western countries mainly began in the post-Col War era, focusing on asymmetrical threats against conventional superiority of western countries such as USA or Israel. September 11th attacks and 2006 Israel-Lebanon war played important roles for the evolution of hybrid warfare theories. However, there has not any consensus among scholars on a exact or unique definition of hybrid warfare. Hybrid warfare became one of the main security issues for the West and especially for NATO after the Russia-Ukraine crisis. Russian military strategies, called “hybrid warfare” by the western countries, resulted in the successful annexation of Crimea and, caused a serious security problem for the West resulting important structural and functional changes for the military system of NATO. Russian activities, which have been based on surprise, ambiguity and deniability, presented a unique example for hybrid warfare studies.

  17. Hybrid circuit prototypes for the CMS Tracker upgrade front-end electronics

    International Nuclear Information System (INIS)

    Blanchot, G; Honma, A; Kovacs, M; Braga, D; Raymond, M

    2013-01-01

    New high-density interconnect hybrid circuits are under development for the CMS tracker modules at the HL-LHC. These hybrids will provide module connectivity between flip-chip front-end ASICs, strip sensors and a service board for the data transmission and powering. Rigid organic-based substrate prototypes and also a flexible hybrid design have been built, containing up to eight front-end flip chip ASICs. A description of the function of the hybrid circuit in the tracker, the first prototype designs, results of some electrical and mechanical properties from the prototypes, and examples of the integration of the hybrids into detector modules are presented

  18. variability of in vitro and phenological behaviours of cocoa hybrids

    African Journals Online (AJOL)

    ACSS

    analyse the variability of the in vitro and phenological behaviours of 6 cocoa ... The 4 aforementioned hybrids could be used to produce cocoa aroma, ... hybrids using a multivariate approach. .... 3 clusters and variables was assessed through ... function, and (iv) analysis of the representation quality. Thus, the number of ...

  19. Vegetative and adaptive traits predict different outcomes for restoration using hybrids

    Directory of Open Access Journals (Sweden)

    Philip Crystal

    2016-11-01

    Full Text Available Abstract – Hybridization has been implicated as a driver of speciation, extinction, and invasiveness, but can also provide resistant breeding stock following epidemics. However, evaluating the appropriateness of hybrids for use in restoration programs is difficult. Past the F1 generation, the proportion of a progenitor’s genome can vary widely, as can the combinations of parental genomes. Detailed genetic analysis can reveal this information, but cannot expose phenotypic alterations due to heterosis, transgressive traits, or changes in metabolism or development. In addition, because evolution is often driven by extreme individuals, decisions based on phenotypic averages of hybrid classes may have unintended results. We demonstrate a strategy to evaluate hybrids for use in restoration by visualizing hybrid phenotypes across selected groups of traits relative to both progenitor species. Specifically, we used discriminant analysis to differentiate among butternut (Juglans cinerea L., black walnut (J. nigra L., and Japanese walnut (J. ailantifolia Carr. var. cordiformis using vegetative characters and then with functional adaptive traits associated with seedling performance. When projected onto the progenitor trait space, naturally occurring hybrids (J. ×bixbyi Rehd. between butternut and Japanese walnut showed introgression towards Japanese walnut at vegetative characters but exhibited a hybrid swarm at functional traits. Both results indicate that hybrids have morphological and ecological phenotypes that distinguish them from butternut, demonstrating a lack of ecological equivalency that should not be carried into restoration breeding efforts. Despite these discrepancies, some hybrids were projected into the space occupied by butternut seedlings’ 95% confidence ellipse, signifying that some hybrids were similar at the measured traits. Determining how to consistently identify these individuals is imperative for future breeding and species

  20. Hybrid cell adhesive material for instant dielectrophoretic cell trapping and long-term cell function assessment.

    Science.gov (United States)

    Reyes, Darwin R; Hong, Jennifer S; Elliott, John T; Gaitan, Michael

    2011-08-16

    Dielectrophoresis (DEP) for cell manipulation has focused, for the most part, on approaches for separation/enrichment of cells of interest. Advancements in cell positioning and immobilization onto substrates for cell culture, either as single cells or as cell aggregates, has benefited from the intensified research efforts in DEP (electrokinetic) manipulation. However, there has yet to be a DEP approach that provides the conditions for cell manipulation while promoting cell function processes such as cell differentiation. Here we present the first demonstration of a system that combines DEP with a hybrid cell adhesive material (hCAM) to allow for cell entrapment and cell function, as demonstrated by cell differentiation into neuronlike cells (NLCs). The hCAM, comprised of polyelectrolytes and fibronectin, was engineered to function as an instantaneous cell adhesive surface after DEP manipulation and to support long-term cell function (cell proliferation, induction, and differentiation). Pluripotent P19 mouse embryonal carcinoma cells flowing within a microchannel were attracted to the DEP electrode surface and remained adhered onto the hCAM coating under a fluid flow field after the DEP forces were removed. Cells remained viable after DEP manipulation for up to 8 d, during which time the P19 cells were induced to differentiate into NLCs. This approach could have further applications in areas such as cell-cell communication, three-dimensional cell aggregates to create cell microenvironments, and cell cocultures.

  1. Fluid Petri Nets and hybrid model-checking: a comparative case study

    International Nuclear Information System (INIS)

    Gribaudo, M.; Horvath, A.; Bobbio, A.; Tronci, E.; Ciancamerla, E.; Minichino, M.

    2003-01-01

    The modeling and analysis of hybrid systems is a recent and challenging research area which is actually dominated by two main lines: a functional analysis based on the description of the system in terms of discrete state (hybrid) automata (whose goal is to ascertain conformity and reachability properties), and a stochastic analysis (whose aim is to provide performance and dependability measures). This paper investigates a unifying view between formal methods and stochastic methods by proposing an analysis methodology of hybrid systems based on Fluid Petri Nets (FPNs). FPNs can be analyzed directly using appropriate tools. Our paper shows that the same FPN model can be fed to different functional analyzers for model checking. In order to extensively explore the capability of the technique, we have converted the original FPN into languages for discrete as well as hybrid as well as stochastic model checkers. In this way, a first comparison among the modeling power of well known tools can be carried out. Our approach is illustrated by means of a 'real world' hybrid system: the temperature control system of a co-generative plant

  2. Observations of non-linear plasmon damping in dense plasmas

    Science.gov (United States)

    Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

    2018-05-01

    We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

  3. Origin of Reversible Photoinduced Phase Separation in Hybrid Perovskites

    Science.gov (United States)

    Bischak, Connor G.; Hetherington, Craig L.; Wu, Hao; Aloni, Shaul; Ogletree, D. Frank; Limmer, David T.; Ginsberg, Naomi S.

    2017-02-01

    Nonequilibrium processes occurring in functional materials can significantly impact device efficiencies and are often difficult to characterize due to the broad range of length and time scales involved. In particular, mixed halide hybrid perovskites are promising for optoelectronics, yet the halides reversibly phase separate when photo-excited, significantly altering device performance. By combining nanoscale imaging and multiscale modeling, we elucidate the mechanism underlying this phenomenon, demonstrating that local strain induced by photo-generated polarons promotes halide phase separation and leads to nucleation of light-stabilized iodide-rich clusters. This effect relies on the unique electromechanical properties of hybrid materials, characteristic of neither their organic nor inorganic constituents alone. Exploiting photo-induced phase separation and other nonequilibrium phenomena in hybrid materials, generally, could enable new opportunities for expanding the functional applications in sensing, photoswitching, optical memory, and energy storage.

  4. Potential of hybrid functionalized meso-porous materials for the separation and immobilization of radionuclides

    International Nuclear Information System (INIS)

    Luca, V.

    2013-01-01

    Functionalized meso-porous materials are a class of hybrid organic-inorganic material in which a meso-porous metal oxide framework is functionalized with multifunctional organic molecules. These molecules may contain one or more anchor groups that form strong bonds to the pore surfaces of the metal oxide framework and free functional groups that can impart and or modify the functionality of the material such as for binding metal ions in solution. Such materials have been extensively studied over the past decade and are of particular interest in absorption applications because of the tremendous versatility in choosing the composition and architecture of the metal oxide framework and the nature of the functional organic molecule as well as the efficient mass transfer that can occur through a well-designed hierarchically porous network. A sorbent for nuclear applications would have to be highly selective for particular radio nuclides, it would need to be hydrolytically and radiolytically stable, and it would have to possess reasonable capacity and fast kinetics. The sorbent would also have to be available in a form suitable for use in a column. Finally, it would also be desirable if once saturated with radio nuclides, the sorbent could be recycled or converted directly into a ceramic or glass waste form suitable for direct repository disposal or even converted directly into a material that could be used as a transmutation target. Such a cradle-to- grave strategy could have many benefits in so far as process efficiency and the generation of secondary wastes are concerned.This paper will provide an overview of work done on all of the above mentioned aspects of the development of functionalized meso-porous adsorbent materials for the selective separation of lanthanides and actinides and discuss the prospects for future implementation of a cradle-to-grave strategy with such materials. (author)

  5. Corn stover fractions as a function of hybrid, maturity, site and year

    Energy Technology Data Exchange (ETDEWEB)

    Lizotte, P.L. [Laval Univ., Quebec City, PQ (Canada). Dept. des sols et de genie agroalimentaire; Savoie, P. [Agriculture and Agri-Food Canada, Quebec City, PQ (Canada); Lefsrud, M. [McGill Univ., Macdonald College, Ste-Anne-de-Bellevue, PQ (Canada). Dept. of Biosystems Engineering

    2010-07-01

    Corn stover is usually left on the ground following corn harvest so that it can be incorporated into the soil as organic matter and to protect against erosion. Part of the corn stover is oxidized in the atmosphere. Corn stover represents between 40 and 50 per cent of the dry matter (DM) contained in the aerial biomass of corn plants. Recent studies have shown that half of the corn stover could be harvested sustainably on low-sloping land under no-till practice. In Quebec, where 400,000 ha of corn are planted each year, corn stover could provide one million t DM of currently neglected biomass. Various hybrids of corn were monitored from early September to late November at 4 different sites during 2007, 2008 and 2009. Whole plants cut at 100 mm above the ground were collected weekly and separated into 7 fractions, notably the grain, the cob, the husk, the stalk below the ear, the stalk above the ear, the leaves below the ear and the leaves above the ear. In 2007, corn ears on average, were at 0.96 m above the ground at a site with low crop heat units (CHU). Hybrids grown in a warmer site were taller and their ears were 1.21 m above the ground. The DM partitioned in 7 components was 54 per cent grain, 14 per cent bottom stalk, 6 per cent top stalk, 5 per cent bottom leaves, 7 per cent top leaves, 5 per cent husk and 9 per cent cob. The total mass of fibre during harvest decreased from 8.9 to 6.6 t DM/ha for a low CHU hybrid and from 9.3 to 8.3 t DM/ha for a high CHU hybrid. Grain yield increased in 2008 from 3.8 to 7.6 t DM/ha over a 12-week period.

  6. Innovative hybrid biological reactors using membranes

    International Nuclear Information System (INIS)

    Diez, R.; Esteban-Garcia, A. L.; Florio, L. de; Rodriguez-Hernandez, L.; Tejero, I.

    2011-01-01

    In this paper we present two lines of research on hybrid reactors including the use of membranes, although with different functions: RBPM, biofilm reactors and membranes filtration RBSOM, supported biofilm reactors and oxygen membranes. (Author) 14 refs.

  7. Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

    DEFF Research Database (Denmark)

    Verma, Ashok K.; Modak, P.; Sharma, Surinder M.

    2013-01-01

    First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties......-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order...

  8. Surface characterization, in vitro and in vivo biocompatibility of Mg-0.3Sr-0.3Ca for temporary cardiovascular implant

    Energy Technology Data Exchange (ETDEWEB)

    Bornapour, M., E-mail: mandana.bornapour@mail.mcgill.ca [Light Metals and Advanced Magnesium Materials, Mining and Materials Engineering, McGill University, Montreal, Qc, H3A 0C5 (Canada); Biointerface Lab, Mining and Materials Engineering, McGill University, Montreal, Qc H3A 0C5 (Canada); Mahjoubi, H. [Biointerface Lab, Mining and Materials Engineering, McGill University, Montreal, Qc H3A 0C5 (Canada); Vali, H. [Department of Anatomy and Cell Biology, McGill University, Montreal, Qc, H3A 0C7 (Canada); Shum-Tim, D. [Department of Cardiac Surgery and Surgical Research, McGill University, Montreal, Qc H3G 1A1 (Canada); Cerruti, M. [Biointerface Lab, Mining and Materials Engineering, McGill University, Montreal, Qc H3A 0C5 (Canada); Pekguleryuz, M. [Light Metals and Advanced Magnesium Materials, Mining and Materials Engineering, McGill University, Montreal, Qc, H3A 0C5 (Canada)

    2016-10-01

    Magnesium-based alloys are attractive candidate materials for medical applications. Our earlier work showed that the ternary Mg-0.3Sr-0.3Ca alloy exhibits slower degradation rates than both binary Mg-Sr and Mg-Ca alloys. The ternary alloy immersed in simulated body fluid (SBF) forms a compact surface layer of corrosion products that we hypothesized to be a Sr-substituted hydroxyapatite (HA). The main objectives of the current work are to understand the bio-degradation mechanism of Mg-0.3Sr-0.3Ca, to identify the exact nature of its protective layer and to evaluate the in vitro and in vivo biocompatibility of the alloy for cardiovascular applications. To better simulate the physiological environment, the alloy was immersed in SBF which was daily refreshed. Raman spectroscopy and X-Ray photoelectron spectroscopy (XPS) confirmed the formation of a thin, Sr-substituted HA layer at the interface between the alloy and the corrosion products. In vitro biocompatibility evaluated via indirect cytotoxicity assays using HUVECs showed no toxicity effect and ions extracted from Mg-0.3Sr-0.3Ca in fact increased the viability of HUVECs after one week. In vivo tests were performed by implanting a tubular Mg-0.3Sr-0.3Ca stent along with a WE43 control stent into the right and left femoral artery of a dog. Post implantation and histological analyses showed no thrombosis in the artery with Mg-0.3Sr-0.3Ca stent after 5 weeks of implantation while the artery implanted with WE43 stent was extensively occluded and thrombosed. Microscopic observation of the Mg-0.3Sr-0.3Ca implant-tissue interface confirmed the in situ formation of Sr-substituted HA on the surface during in vivo test. These results show that the interfacial layer protects the surface of the Mg-0.3Sr-0.3Ca alloy both in vitro and in vivo, and is the key factor in the bio-corrosion resistance of the alloy. - Highlights: • The surface active elements of Sr and Ca alter the corrosion of Mg alloy in SBF • Sr

  9. Surface characterization, in vitro and in vivo biocompatibility of Mg-0.3Sr-0.3Ca for temporary cardiovascular implant

    International Nuclear Information System (INIS)

    Bornapour, M.; Mahjoubi, H.; Vali, H.; Shum-Tim, D.; Cerruti, M.; Pekguleryuz, M.

    2016-01-01

    Magnesium-based alloys are attractive candidate materials for medical applications. Our earlier work showed that the ternary Mg-0.3Sr-0.3Ca alloy exhibits slower degradation rates than both binary Mg-Sr and Mg-Ca alloys. The ternary alloy immersed in simulated body fluid (SBF) forms a compact surface layer of corrosion products that we hypothesized to be a Sr-substituted hydroxyapatite (HA). The main objectives of the current work are to understand the bio-degradation mechanism of Mg-0.3Sr-0.3Ca, to identify the exact nature of its protective layer and to evaluate the in vitro and in vivo biocompatibility of the alloy for cardiovascular applications. To better simulate the physiological environment, the alloy was immersed in SBF which was daily refreshed. Raman spectroscopy and X-Ray photoelectron spectroscopy (XPS) confirmed the formation of a thin, Sr-substituted HA layer at the interface between the alloy and the corrosion products. In vitro biocompatibility evaluated via indirect cytotoxicity assays using HUVECs showed no toxicity effect and ions extracted from Mg-0.3Sr-0.3Ca in fact increased the viability of HUVECs after one week. In vivo tests were performed by implanting a tubular Mg-0.3Sr-0.3Ca stent along with a WE43 control stent into the right and left femoral artery of a dog. Post implantation and histological analyses showed no thrombosis in the artery with Mg-0.3Sr-0.3Ca stent after 5 weeks of implantation while the artery implanted with WE43 stent was extensively occluded and thrombosed. Microscopic observation of the Mg-0.3Sr-0.3Ca implant-tissue interface confirmed the in situ formation of Sr-substituted HA on the surface during in vivo test. These results show that the interfacial layer protects the surface of the Mg-0.3Sr-0.3Ca alloy both in vitro and in vivo, and is the key factor in the bio-corrosion resistance of the alloy. - Highlights: • The surface active elements of Sr and Ca alter the corrosion of Mg alloy in SBF • Sr

  10. Dietary selenium and nutritional plane alter specific aspects of maternal endocrine status during pregnancy and lactation.

    Science.gov (United States)

    Lemley, C O; Meyer, A M; Neville, T L; Hallford, D M; Camacho, L E; Maddock-Carlin, K R; Wilmoth, T A; Wilson, M E; Perry, G A; Redmer, D A; Reynolds, L P; Caton, J S; Vonnahme, K A

    2014-01-01

    Objectives were to examine effects of selenium (Se) supply and maternal nutritional plane during gestation on placental size at term and maternal endocrine profiles throughout gestation and early lactation. Ewe lambs (n = 84) were allocated to treatments that included Se supply of adequate Se (ASe; 11.5 μg/kg BW) or high Se (HSe; 77 μg/kg BW) initiated at breeding and nutritional plane of 60% (RES), 100% (CON), or 140% (EXC) of requirements beginning on day 40 of gestation. At parturition, lambs were removed from their dams, and ewes were transitioned to a common diet that met requirements of lactation. Blood samples were taken from a subset of ewes (n = 42) throughout gestation, during parturition, and throughout lactation to determine hormone concentrations. Cotyledon number was reduced (P = 0.03) in RES and EXC ewes compared with CON ewes. Placental delivery time tended (P = 0.08) to be shorter in HSe ewes than in ASe ewes, whereas placental delivery time was longer (P = 0.02) in RES ewes than in CON and EXC ewes. During gestation, maternal progesterone, estradiol-17β, and GH were increased (P nutritional plane. During the parturient process, HSe ewes tended to have greater (P = 0.06) concentrations of estradiol-17β than ASe ewes. Three hours after parturition a surge of GH was observed in ASe-RES ewes that was muted in HSe-RES ewes and not apparent in other ewes. Growth hormone area under the curve during the parturient process was increased (P < 0.05) in ASe-RES vs HSe-RES ewes. Ewes that were overfed during gestation had reduced (P < 0.05) estradiol-17β but greater IGF-I, triiodothyronine, and thyroxine (P < 0.05) compared with RES ewes. Even though ewes were transitioned to a common diet after parturition, endocrine status continued to be affected into lactation. Moreover, it appears that gestational diet may partially affect lactational performance through altered endocrine status. Copyright © 2014 Elsevier Inc. All rights reserved.

  11. GUNSCHIP/GUNPUC03

    Data.gov (United States)

    Social Security Administration — GUNSCHIP and GUNPUC03 are general utility programs that read and retrieve NUMIDENT data. Many Social Security Administration on-line applications use these utilities...

  12. Oxygen defects in amorphous Al{sub 2}O{sub 3}: A hybrid functional study

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Zhendong, E-mail: zhendong.guo@epfl.ch; Ambrosio, Francesco; Pasquarello, Alfredo [Chaire de Simulation à l' Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

    2016-08-08

    The electronic properties of the oxygen vacancy and interstitial in amorphous Al{sub 2}O{sub 3} are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al{sub 2}O{sub 3}, due to structural rearrangements which assimilate the defect structure and cause a delocalization of the associated defect levels. The imbalance of oxygen leads to a nonstoichiometric compound in which the oxygen occurs in the form of O{sup 2–} ions. Intrinsic oxygen defects are found to be unable to trap excess electrons. For low Fermi energies, the formation of peroxy linkages is found to be favored leading to the capture of holes. The relative +2/0 defect levels occur at 2.5 eV from the valence band.

  13. Synthesis of hybrid cellulose nanocomposite bonded with dopamine SiO2/TiO2 and its antimicrobial activity

    Science.gov (United States)

    Ramesh, Sivalingam; Kim, Gwang-Hoon; Kim, Jaehwan; Kim, Joo-Hyung

    2015-04-01

    Organic-inorganic hybrid material based cellulose was synthesized by the sol-gel approach. The explosion of activity in this area in the past decade has made tremendous progress in industry or academic both fundamental understanding of sol-gel process and applications of new functionalized hybrid materials. In this present research work, we focused on cellulose-dopamine functionalized SiO2/TiO2 hybrid nanocomposite by sol-gel process. The cellulose-dopamine hybrid nanocomposite was synthesized via γ-aminopropyltriethoxysilane (γ-APTES) coupling agent by in-situ sol-gel process. The chemical structure of cellulose-amine functionalized dopamine bonding to cellulose structure with covalent cross linking hybrids was confirmed by FTIR spectral analysis. The morphological analysis of cellulose-dopamine nanoSiO2/TiO2 hybrid nanocomposite materials was characterized by XRD, SEM and TEM. From this different analysis results indicate that the optical transparency, thermal stability, control morphology of cellulose-dopamine-SiO2/TiO2 hybrid nanocomposite. Furthermore cellulose-dopamine-SiO2/TiO2 hybrid nanocomposite was tested against pathogenic bacteria for antimicrobial activity.

  14. Study on hybrid multi-objective optimization algorithm for inverse treatment planning of radiation therapy

    International Nuclear Information System (INIS)

    Li Guoli; Song Gang; Wu Yican

    2007-01-01

    Inverse treatment planning for radiation therapy is a multi-objective optimization process. The hybrid multi-objective optimization algorithm is studied by combining the simulated annealing(SA) and genetic algorithm(GA). Test functions are used to analyze the efficiency of algorithms. The hybrid multi-objective optimization SA algorithm, which displacement is based on the evolutionary strategy of GA: crossover and mutation, is implemented in inverse planning of external beam radiation therapy by using two kinds of objective functions, namely the average dose distribution based and the hybrid dose-volume constraints based objective functions. The test calculations demonstrate that excellent converge speed can be achieved. (authors)

  15. 40 CFR 191.03 - Standards.

    Science.gov (United States)

    2010-07-01

    ...) Management and storage of spent nuclear fuel or high-level or transuranic radioactive wastes at all... and storage of spent nuclear fuel or high-level or transuranic radioactive wastes at all facilities... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Standards. 191.03 Section 191.03...

  16. Covercrete with hybrid functions - A novel approach to durable reinforced concrete structures

    Energy Technology Data Exchange (ETDEWEB)

    Tang, L.; Zhang, E.Q. [Chalmers University of Technology, SE-412 96 Gothenburg (Sweden); Fu, Y. [KTH Royal Institute of Technology, SE-106 91 Stockholm (Sweden); Schouenborg, B.; Lindqvist, J.E. [CBI Swedish Cement and Concrete Research Institute, c/o SP, Box 857, SE-501 15 Boraas (Sweden)

    2012-12-15

    Due to the corrosion of steel in reinforced concrete structures, the concrete with low water-cement ratio (w/c), high cement content, and large cover thickness is conventionally used for prolonging the passivation period of steel. Obviously, this conventional approach to durable concrete structures is at the sacrifice of more CO{sub 2} emission and natural resources through consuming higher amount of cement and more constituent materials, which is against sustainability. By placing an economically affordable conductive mesh made of carbon fiber or conductive polymer fiber in the near surface zone of concrete acting as anode we can build up a cathodic prevention system with intermittent low current density supplied by, e.g., the solar cells. In such a way, the aggressive negative ions such as Cl{sup -}, CO{sub 3}{sup 2-}, and SO{sub 4}{sup 2-} can be stopped near the cathodic (steel) zone. Thus the reinforcement steel is prevented from corrosion even in the concrete with relatively high w/c and small cover thickness. This conductive mesh functions not only as electrode, but also as surface reinforcement to prevent concrete surface from cracking. Therefore, this new type of covercrete has hybrid functions. This paper presents the theoretical analysis of feasibility of this approach and discusses the potential durability problems and possible solutions to the potential problems. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Inhibitory effect of 1,2,4-triazole-ciprofloxacin hybrids on Haemophilus parainfluenzae and Haemophilus influenzae biofilm formation in vitro under stationary conditions.

    Science.gov (United States)

    Kosikowska, Urszula; Andrzejczuk, Sylwia; Plech, Tomasz; Malm, Anna

    2016-10-01

    Haemophilus parainfluenzae and Haemophilus influenzae, upper respiratory tract microbiota representatives, are able to colonize natural and artificial surfaces as biofilm. The aim of the present study was to assay the effect of ten 1,2,4-triazole-ciprofloxacin hybrids on planktonic or biofilm-forming haemophili cells in vitro under stationary conditions on the basis of MICs (minimal inhibitory concentrations) and MBICs (minimal biofilm inhibitory concentrations). In addition, anti-adhesive properties of these compounds were examined. The reference strains of H. parainfluenzae and H. influenzae were included. The broth microdilution microtiter plate (MTP) method with twofold dilution of the compounds, or ciprofloxacin (reference agent) in 96-well polystyrene microplates, was used. The optical density (OD) reading was made spectrophotometrically at a wavelength of 570 nm (OD570) both to measure bacterial growth and to detect biofilm-forming cells under the same conditions with 0.1% crystal violet. The following values of parameters were estimated for 1,2,4-triazole-ciprofloxacin hybrids - MIC = 0.03-15.63 mg/L, MBIC = 0.03-15.63 mg/L, MBIC/MIC = 0.125-8, depending on the compound, and for ciprofloxacin - MIC = 0.03-0.06 mg/L, MBIC = 0.03-0.12 mg/L, MBIC/MIC = 1-2. The observed strong anti-adhesive properties (95-100% inhibition) of the tested compounds were reversible during long-term incubation at subinhibitory concentrations. Thus, 1,2,4-triazole-ciprofloxacin hybrids may be considered as starting compounds for designing improved agents not only against planktonic but also against biofilm-forming Haemophilus spp. cells. Copyright © 2016 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

  18. Lower hybrid heating associated with mode conversion on the Wisconsin toroidal octupole

    International Nuclear Information System (INIS)

    Owens, T.L.; Scharer, J.E.

    1980-09-01

    Wave heating experiments and wave propagation measurements in the lower hybrid range of frequencies are described. A T antenna launches up to 40 kW of wave power at 140 MHz with better than 95% coupling efficiency. Ion temperature increases of ΔT/sub i/ = 37 eV are measured with ΔT/sub parallel//T/sub io/ = 12. Ion heating is strongly localized near the lower hybrid turning point for a peak value of (k/sub parallel//ω)(KT/sub i//m/sub e/)/sup 1/2/ approx. = 0.3 corresponding to an upshifted k/sub parallel/ spectrum. Wavelength measurements indicate that the upshift in k/sub parallel/ occurs in the interior of the plasma. Other wave measurements show the existence of a large amplitude weakly damped fast wave component in addition to the slow wave

  19. Surface characterization, in vitro and in vivo biocompatibility of Mg-0.3Sr-0.3Ca for temporary cardiovascular implant.

    Science.gov (United States)

    Bornapour, M; Mahjoubi, H; Vali, H; Shum-Tim, D; Cerruti, M; Pekguleryuz, M

    2016-10-01

    Magnesium-based alloys are attractive candidate materials for medical applications. Our earlier work showed that the ternary Mg-0.3Sr-0.3Ca alloy exhibits slower degradation rates than both binary Mg-Sr and Mg-Ca alloys. The ternary alloy immersed in simulated body fluid (SBF) forms a compact surface layer of corrosion products that we hypothesized to be a Sr-substituted hydroxyapatite (HA). The main objectives of the current work are to understand the bio-degradation mechanism of Mg-0.3Sr-0.3Ca, to identify the exact nature of its protective layer and to evaluate the in vitro and in vivo biocompatibility of the alloy for cardiovascular applications. To better simulate the physiological environment, the alloy was immersed in SBF which was daily refreshed. Raman spectroscopy and X-Ray photoelectron spectroscopy (XPS) confirmed the formation of a thin, Sr-substituted HA layer at the interface between the alloy and the corrosion products. In vitro biocompatibility evaluated via indirect cytotoxicity assays using HUVECs showed no toxicity effect and ions extracted from Mg-0.3Sr-0.3Ca in fact increased the viability of HUVECs after one week. In vivo tests were performed by implanting a tubular Mg-0.3Sr-0.3Ca stent along with a WE43 control stent into the right and left femoral artery of a dog. Post implantation and histological analyses showed no thrombosis in the artery with Mg-0.3Sr-0.3Ca stent after 5weeks of implantation while the artery implanted with WE43 stent was extensively occluded and thrombosed. Microscopic observation of the Mg-0.3Sr-0.3Ca implant-tissue interface confirmed the in situ formation of Sr-substituted HA on the surface during in vivo test. These results show that the interfacial layer protects the surface of the Mg-0.3Sr-0.3Ca alloy both in vitro and in vivo, and is the key factor in the bio-corrosion resistance of the alloy. Copyright © 2016 Elsevier B.V. All rights reserved.

  20. Design of novel hybrid organic-inorganic nanostructured biomaterials for immunoassay applications

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, G [Department of Microbiology, Institute of Biological Sciences, Federal University of Minas Gerais, PO Box 486, 31270.901, Belo Horizonte, MG (Brazil); Barbosa-Stancioli, E F [Department of Microbiology, Institute of Biological Sciences, Federal University of Minas Gerais, PO Box 486, 31270.901, Belo Horizonte, MG (Brazil); Piscitelli Mansur, A A [Department of Metallurgical and Materials Engineering, Biomaterials and Tissue Engineering Laboratory, Federal University of Minas Gerais, Belo Horizonte, MG (Brazil); Vasconcelos, W L [Department of Metallurgical and Materials Engineering, Biomaterials and Tissue Engineering Laboratory, Federal University of Minas Gerais, Belo Horizonte, MG (Brazil); Mansur, H S [Department of Metallurgical and Materials Engineering, Biomaterials and Tissue Engineering Laboratory, Federal University of Minas Gerais, Belo Horizonte, MG (Brazil)

    2006-12-01

    The purpose of this study was to develop novel hybrid organic-inorganic materials based on poly(vinyl alcohol) (PVA) polymer chemically crosslinked network to be tested as solid support on bovine herpesvirus immunoassay. Hybrids were synthesized by reacting PVA with three different alkoxysilanes modifying chemical groups: tetraethoxysilane (TEOS), 3-mercaptopropyltrimethoxysilane (MPTMS) and 3-glycidoxypropyltrimethoxysilane (GPTMS). PVA-derived hybrids were also modified by chemically crosslinking with glutaraldehyde (GA) during the synthesis reaction. In order to investigate the structure in the nanometer-scale, PVA-derived hybrids were characterized by using small-angle x-ray scattering synchrotron radiation (SAXS) and x-ray diffraction (XRD). PVA hybrids' chemical functionalities and their interaction with herpesviruses were also characterized by Fourier transform infrared spectroscopy (FTIR). The bioactivity assays were tested through enzyme linked immunosorbent assay (ELISA). SAXS results have indicated nano-ordered disperse domains for PVA hybrids with different x-ray scattering patterns for PVA polymer and PVA-derived hybrids. FTIR spectra have shown major vibration bands associated with organic-inorganic chemical groups present in the PVA, PVA-derived by silane modifier and PVA chemically crosslinked by GA. The immunoassay results have shown that PVA hybrids with chemically functionalized structures regulated to some extent the specific bioimmobilization of herpesvirus onto solid phase. We think that it is due to the overall balance of forces associated with van der Waals interaction, hydrophilic and hydrophobic forces and steric hindrance acting at the surface. PVA and PVA-derived hybrid materials were successfully produced with GA crosslinking in a nanometer-scale network. Also, such a PVA-based material could be advantageously used in immunoassays with enhanced specificity for diagnosis.

  1. Design of novel hybrid organic-inorganic nanostructured biomaterials for immunoassay applications

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, G [Department of Microbiology, Institute of Biological Sciences, Federal University of Minas Gerais, PO Box 486, 31270.901, Belo Horizonte, MG (Brazil); Barbosa-Stancioli, E F [Department of Microbiology, Institute of Biological Sciences, Federal University of Minas Gerais, PO Box 486, 31270.901, Belo Horizonte, MG (Brazil); Piscitelli Mansur, A A [Department of Metallurgical and Materials Engineering, Biomaterials and Tissue Engineering Laboratory, Federal University of Minas Gerais, Belo Horizonte, MG (Brazil); Vasconcelos, W L [Department of Metallurgical and Materials Engineering, Biomaterials and Tissue Engineering Laboratory, Federal University of Minas Gerais, Belo Horizonte, MG (Brazil); Mansur, H S [Department of Metallurgical and Materials Engineering, Biomaterials and Tissue Engineering Laboratory, Federal University of Minas Gerais, Belo Horizonte, MG (Brazil)

    2006-12-01

    The purpose of this study was to develop novel hybrid organic-inorganic materials based on poly(vinyl alcohol) (PVA) polymer chemically crosslinked network to be tested as solid support on bovine herpesvirus immunoassay. Hybrids were synthesized by reacting PVA with three different alkoxysilanes modifying chemical groups: tetraethoxysilane (TEOS), 3-mercaptopropyltrimethoxysilane (MPTMS) and 3-glycidoxypropyltrimethoxysilane (GPTMS). PVA-derived hybrids were also modified by chemically crosslinking with glutaraldehyde (GA) during the synthesis reaction. In order to investigate the structure in the nanometer-scale, PVA-derived hybrids were characterized by using small-angle x-ray scattering synchrotron radiation (SAXS) and x-ray diffraction (XRD). PVA hybrids' chemical functionalities and their interaction with herpesviruses were also characterized by Fourier transform infrared spectroscopy (FTIR). The bioactivity assays were tested through enzyme linked immunosorbent assay (ELISA). SAXS results have indicated nano-ordered disperse domains for PVA hybrids with different x-ray scattering patterns for PVA polymer and PVA-derived hybrids. FTIR spectra have shown major vibration bands associated with organic-inorganic chemical groups present in the PVA, PVA-derived by silane modifier and PVA chemically crosslinked by GA. The immunoassay results have shown that PVA hybrids with chemically functionalized structures regulated to some extent the specific bioimmobilization of herpesvirus onto solid phase. We think that it is due to the overall balance of forces associated with van der Waals interaction, hydrophilic and hydrophobic forces and steric hindrance acting at the surface. PVA and PVA-derived hybrid materials were successfully produced with GA crosslinking in a nanometer-scale network. Also, such a PVA-based material could be advantageously used in immunoassays with enhanced specificity for diagnosis.

  2. Lower hybrid current drive in shaped tokamaks

    International Nuclear Information System (INIS)

    Kesner, J.

    1993-01-01

    A time dependent lower hybrid current drive tokamak simulation code has been developed. This code combines the BALDUR tokamak simulation code and the Bonoli/Englade lower hybrid current drive code and permits the study of the interaction of lower hybrid current drive with neutral beam heating in shaped cross-section plasmas. The code is time dependent and includes the beam driven and bootstrap currents in addition to the current driven by the lower hybrid system. Examples of simulations are shown for the PBX-M experiment which include the effect of cross section shaping on current drive, ballooning mode stabilization by current profile control and sawtooth stabilization. A critical question in current drive calculations is the radial transport of the energetic electrons. The authors have developed a response function technique to calculate radial transport in the presence of an electric field. The consequences of the combined influences of radial diffusion and electric field acceleration are discussed

  3. 36 CFR 902.03 - Definitions.

    Science.gov (United States)

    2010-07-01

    ... Avenue Development Corporation Act of 1972, Pub. L. 92-578, 86 Stat. 1266 (40 U.S.C. 871 et seq.), as... 902.03 Parks, Forests, and Public Property PENNSYLVANIA AVENUE DEVELOPMENT CORPORATION FREEDOM OF INFORMATION ACT Applicability and Policy § 902.03 Definitions. As used in this part— (a) Act means section 552...

  4. Marine Fish Hybridization

    KAUST Repository

    He, Song

    2017-04-01

    Natural hybridization is reproduction (without artificial influence) between two or more species/populations which are distinguishable from each other by heritable characters. Natural hybridizations among marine fishes were highly underappreciated due to limited research effort; it seems that this phenomenon occurs more often than is commonly recognized. As hybridization plays an important role in biodiversity processes in the marine environment, detecting hybridization events and investigating hybridization is important to understand and protect biodiversity. The first chapter sets the framework for this disseration study. The Cohesion Species Concept was selected as the working definition of a species for this study as it can handle marine fish hybridization events. The concept does not require restrictive species boundaries. A general history and background of natural hybridization in marine fishes is reviewed during in chapter as well. Four marine fish hybridization cases were examed and documented in Chapters 2 to 5. In each case study, at least one diagnostic nuclear marker, screened from among ~14 candidate markers, was found to discriminate the putative hybridizing parent species. To further investigate genetic evidence to support the hybrid status for each hybrid offspring in each case, haploweb analysis on diagnostic markers (nuclear and/or mitochondrial) and the DAPC/PCA analysis on microsatellite data were used. By combining the genetic evidences, morphological traits, and ecological observations together, the potential reasons that triggered each hybridization events and the potential genetic/ecology effects could be discussed. In the last chapter, sequences from 82 pairs of hybridizing parents species (for which COI barcoding sequences were available either on GenBank or in our lab) were collected. By comparing the COI fragment p-distance between each hybridizing parent species, some general questions about marine fish hybridization were discussed: Is

  5. Exponential lag function projective synchronization of memristor-based multidirectional associative memory neural networks via hybrid control

    Science.gov (United States)

    Yuan, Manman; Wang, Weiping; Luo, Xiong; Li, Lixiang; Kurths, Jürgen; Wang, Xiao

    2018-03-01

    This paper is concerned with the exponential lag function projective synchronization of memristive multidirectional associative memory neural networks (MMAMNNs). First, we propose a new model of MMAMNNs with mixed time-varying delays. In the proposed approach, the mixed delays include time-varying discrete delays and distributed time delays. Second, we design two kinds of hybrid controllers. Traditional control methods lack the capability of reflecting variable synaptic weights. In this paper, the controllers are carefully designed to confirm the process of different types of synchronization in the MMAMNNs. Third, sufficient criteria guaranteeing the synchronization of system are derived based on the derive-response concept. Finally, the effectiveness of the proposed mechanism is validated with numerical experiments.

  6. Hybrid materials of SBA-16 functionalized by rare earth (Eu3+, Tb3+) complexes of modified β-diketone (TTA and DBM): Covalently bonding assembly and photophysical properties

    International Nuclear Information System (INIS)

    Li Yajuan; Yan Bing; Li Ying

    2010-01-01

    Novel mesoporous SBA-16 type of hybrids TTA-S16 and DBM-S16 were synthesized by co-condensation of modified β-diketone (TTA-Si and DBM-Si, DBM=1,3-diphenyl-1,3- propanepione, TTA=2-thenoyltrifluoroacetone) and tetraethoxysilane (TEOS) in the presence of Pluronic F127 as template, which were confirmed by FTIR, XRD, 29 Si CP-MAS NMR, and N 2 adsorption measurements. Novel organic-inorganic mesoporous luminescent hybrid containing RE 3+ (Eu 3+ , Tb 3+ ) complexes covalently attached to the functionalized ordered mesoporous SBA-16 (TTA-S16 and DBM-S16), which were designated as bpy-RE-TTA-S16 and bpy-RE-DBM-S16, were obtained by sol-gel process. The luminescence properties of these resulting materials were characterized in detail, and the results reveal that mesoporous hybrid material bpy-Eu-TTA-S16 present stronger luminescent intensities, longer lifetimes, and higher luminescent quantum efficiencies than the corresponding DBM-containing materials bpy-Eu-DBM-S16, while bpy-Tb-DBM-S16 exhibit the stronger characteristic emission of Tb 3+ and longer lifetime than the corresponding TTA-containing materials bpy-Tb-TTA-S16. - Graphical abstract: Novel organic-inorganic mesoporous luminescent hybrids containing RE 3+ complex covalently attached to the β-diketone-functionalized ordered mesoporous SBA-16, which were designated as bpy-RE-TTA-S16 and bpy-RE-DBM-S16, were obtained by sol-gel process.

  7. 46 CFR 151.03-38 - Nondestructive testing.

    Science.gov (United States)

    2010-10-01

    ... CARRYING BULK LIQUID HAZARDOUS MATERIAL CARGOES Definitions § 151.03-38 Nondestructive testing. Nondestructive testing includes ultrasonic examination, liquid penetrant examination, magnetic particle... 46 Shipping 5 2010-10-01 2010-10-01 false Nondestructive testing. 151.03-38 Section 151.03-38...

  8. Dicty_cDB: FC-AI03 [Dicty_cDB

    Lifescience Database Archive (English)

    Full Text Available FC (Link to library) FC-AI03 (Link to dictyBase) - - - Contig-U15833-1 FC-AI03P (Li...nk to Original site) FC-AI03F 690 FC-AI03Z 651 FC-AI03P 1341 - - Show FC-AI03 Library FC (Link to library) Clone ID FC-AI...nal site URL http://dictycdb.biol.tsukuba.ac.jp/CSM/FC/FC-AI/FC-AI03Q.Seq.d/ Representative seq. ID FC-AI...03P (Link to Original site) Representative DNA sequence >FC-AI03 (FC-AI03Q) /CSM/FC/FC-AI/FC-AI...li*l*ivtlskv*qswyqvfcslmrftcwi*nv fht*ivhwsqhwhql*flqpivaiv*skapitifnlhmaslwif*ivl*sfvpfhiitmk sfkfspfvpqlki

  9. Hibiscus sabdariffa extract inhibits obesity and fat accumulation, and improves liver steatosis in humans.

    Science.gov (United States)

    Chang, Hong-Chou; Peng, Chiung-Huei; Yeh, Da-Ming; Kao, Erl-Shyh; Wang, Chau-Jong

    2014-04-01

    Obesity is associated with a great diversity of diseases including non-alcoholic fatty liver disease. Our previous report suggested that Hibiscus sabdariffa extracts (HSE) had a metabolic-regulating and liver-protecting potential. In this study, we performed a clinical trial to further confirm the effect of HSE. Subjects with a BMI ≧ 27 and aged 18-65, were randomly divided into control (n = 17) and HSE-treated (n = 19) groups, respectively, for 12 weeks. Our data showed that consumption of HSE reduced body weight, BMI, body fat and the waist-to-hip ratio. Serum free fatty acid (FFA) was lowered by HSE. Anatomic changes revealed that HSE improved the illness of liver steatosis. Ingestion of HSE was well tolerated and there was no adverse effect during the trial. No alteration was found for serum α-amylase and lipase. The clinical effect should mainly be attributed to the polyphenols of HSE, since composition analysis showed that branched chain-amino acids, which is associated with obesity, is not obviously high. In conclusion, consumption of HSE reduced obesity, abdominal fat, serum FFA and improved liver steatosis. HSE could act as an adjuvant for preventing obesity and non-alcoholic fatty liver.

  10. Hybrid density functional study on the mechanism for the enhanced photocatalytic properties of the ultrathin hybrid layered nanocomposite g-C3N4/BiOCl

    Science.gov (United States)

    Yao, Wenzhi; Zhang, Jihua; Wang, Yuanxu; Ren, Fengzhu

    2018-03-01

    To investigate the origin of the high photocatalytic performance of experimentally synthesized g-C3N4/ BiOCl, we studied its geometry structure, electronic structure, and photocatalytic properties by means of hybrid density-functional theory (DFT). The calculated band alignment of g-C3N4 and few-layer BiOCl sheets clearly shows that g-C3N4/ BiOCl is a standard type-II nanocomposite. The density of states, Bader charge, partial charge density, charge density difference, and the effective masses show that electron-hole pair can be effectively separated in the g-C3N4/BiOCl interface. The calculated absorption coefficients indicate an obvious redshift of the absorption edge. The band gap of g-C3N4/BiOCl can be modulated by external electric field, and a semiconductor-semimetal transition is observed. The type-II vdW heterostructure is still maintained during the changes of external electric field. Especially, when the electric field reaches to +0.7 V/Å, the impurity states have been eliminated with the band gap of 2.3 eV. An analysis of optical properties shows that the absorption coefficient in the visible-light region is enhanced considerably as the electric-field strength increases. Our calculation results suggest that the ultrathin hybrid layered g-C3N4/BiOCl nanocomposite may have significant advantages for visible-light photocatalysis.

  11. Reversible electrical-field control of magnetization and anomalous Hall effect in Co/PMN-PT hybrid heterostructures

    Science.gov (United States)

    Wang, J.; Huang, Q. K.; Lu, S. Y.; Tian, Y. F.; Chen, Y. X.; Bai, L. H.; Dai, Y.; Yan, S. S.

    2018-04-01

    Room-temperature reversible electrical-field control of the magnetization and the anomalous Hall effect was reported in hybrid multiferroic heterojunctions based on Co/Pb(Mg1/3Nb2/3)0.7Ti0.3O3 (PMN-PT). We demonstrate herein that electrical-field-induced strain and oxygen-ion migration in ZnO/Co/PMN-PT junctions exert opposing effects on the magnetic properties of the Co sublayer, and the competition between these effects determines the final magnitude of magnetization. This proof-of-concept investigation opens an alternative way to optimize and enhance the electrical-field effect on magnetism through the combination of multiple electrical manipulation mechanisms in hybrid multiferroic devices.

  12. Neighboring genes for DNA-binding proteins rescue male sterility in Drosophila hybrids.

    Science.gov (United States)

    Liénard, Marjorie A; Araripe, Luciana O; Hartl, Daniel L

    2016-07-19

    Crosses between closely related animal species often result in male hybrids that are sterile, and the molecular and functional basis of genetic factors for hybrid male sterility is of great interest. Here, we report a molecular and functional analysis of HMS1, a region of 9.2 kb in chromosome 3 of Drosophila mauritiana, which results in virtually complete hybrid male sterility when homozygous in the genetic background of sibling species Drosophila simulans. The HMS1 region contains two strong candidate genes for the genetic incompatibility, agt and Taf1 Both encode unrelated DNA-binding proteins, agt for an alkyl-cysteine-S-alkyltransferase and Taf1 for a subunit of transcription factor TFIID that serves as a multifunctional transcriptional regulator. The contribution of each gene to hybrid male sterility was assessed by means of germ-line transformation, with constructs containing complete agt and Taf1 genomic sequences as well as various chimeric constructs. Both agt and Taf1 contribute about equally to HMS1 hybrid male sterility. Transgenes containing either locus rescue sterility in about one-half of the males, and among fertile males the number of offspring is in the normal range. This finding suggests compensatory proliferation of the rescued, nondysfunctional germ cells. Results with chimeric transgenes imply that the hybrid incompatibilities result from interactions among nucleotide differences residing along both agt and Taf1 Our results challenge a number of preliminary generalizations about the molecular and functional basis of hybrid male sterility, and strongly reinforce the role of DNA-binding proteins as a class of genes contributing to the maintenance of postzygotic reproductive isolation.

  13. Effect of Maize Hybrid Maturity and Grain Hardness on Fumonisin and Zearalenone Contamination

    Directory of Open Access Journals (Sweden)

    Amedeo Reyneri

    2011-02-01

    Full Text Available The level of resistance in commercial hybrids for Fusarium ear rot is still not in general adequate to prevent unacceptable toxin concentrations in field. The purpose of this experiment was to verify the behaviour of commercial dent maize hybrids for fumonisin and zearalenone contamination and to identify the variety traits that influence the production of these toxins. Field experiments were carried out in 2000, 2001 and 2002 to evaluate the effect of maize hybrid maturity and endosperm hardness on European Corn Borer (ECB incidence, fungal ear rot incidence and severity and on fumonisin B1 and zearalenone contents. Nineteen yellow soft commercial hybrids, from the 500, 600 and 700 FAO maturity groups, were compared in 4 sites in NW Italy. Hybrid were grouped in 3 endosperm hardness categories (hard, intermediate, soft in function of Hard/Soft (H/S endosperm ratio. No effect due to endosperm hardness or hybrid maturity on the ECB infestation or fungal ear rot incidence and severity was observed. Grain hardness significant influenced fumonisin B1 content: hard endosperm hybrids showed 50% lower contamination than soft hybrids. The presence of fumonisin B1 in the grain of different maturity hybrids only resulted to be significantly different in 2001 experiment, with a mean concentration 2 times higher in the later hybrids (FAO rating 700 compared to the medium and medium-late hybrids. The zearalenone content never resulted to be significantly different in function of the endosperm hardness, while, late maturing hybrids, in which grain moisture content decreases slowly below 30%, are more susceptible to zearalenone contamination. This research has highlighted the presence of variety traits that can influence mycotoxin contamination. An accurate choice of hybrid, considering the territorial and cultivation context, could contribute to achieve products, that contain mycotoxins, which do not exceed the maximum international and UE regulation levels.

  14. Nanoscale Organic−Inorganic Hybrid Lubricants

    KAUST Repository

    Kim, Daniel

    2011-03-15

    Silica (SiO2) nanoparticles densely grafted with amphiphilic organic chains are used to create a family of organic-inorganic hybrid lubricants. Short sulfonate-functionalized alkylaryl chains covalently tethered to the particles form a dense corona brush that stabilizes them against aggregation. When these hybrid particles are dispersed in poly-α-olefin (PAO) oligomers, they form homogeneous nanocomposite fluids at both low and high particle loadings. By varying the volume fraction of the SiO2 nanostructures in the PAO nanocomposites, we show that exceptionally stable hybrid lubricants can be created and that their mechanical properties can be tuned to span the spectrum from simple liquids to complex gels. We further show that these hybrid lubricants simultaneously exhibit lower interfacial friction coefficients, enhanced wear and mechanical properties, and superior thermal stability in comparison with either PAO or its nanocomposites created at low nanoparticle loadings. Profilometry and energy dispersive X-ray spectroscopic analysis of the wear track show that the enhanced wear characteristics in PAO-SiO2 composite lubricants originate from two sources: localization of the SiO2 particles into the wear track and extension of the elastohydrodynamic lubrication regime to Sommerfeld numbers more than an order of magnitude larger than for PAO. © 2011 American Chemical Society.

  15. Large-eddy simulation/Reynolds-averaged Navier-Stokes hybrid schemes for high speed flows

    Science.gov (United States)

    Xiao, Xudong

    Three LES/RANS hybrid schemes have been proposed for the prediction of high speed separated flows. Each method couples the k-zeta (Enstrophy) BANS model with an LES subgrid scale one-equation model by using a blending function that is coordinate system independent. Two of these functions are based on turbulence dissipation length scale and grid size, while the third one has no explicit dependence on the grid. To implement the LES/RANS hybrid schemes, a new rescaling-reintroducing method is used to generate time-dependent turbulent inflow conditions. The hybrid schemes have been tested on a Mach 2.88 flow over 25 degree compression-expansion ramp and a Mach 2.79 flow over 20 degree compression ramp. A special computation procedure has been designed to prevent the separation zone from expanding upstream to the recycle-plane. The code is parallelized using Message Passing Interface (MPI) and is optimized for running on IBM-SP3 parallel machine. The scheme was validated first for a flat plate. It was shown that the blending function has to be monotonic to prevent the RANS region from appearing in the LES region. In the 25 deg ramp case, the hybrid schemes provided better agreement with experiment in the recovery region. Grid refinement studies demonstrated the importance of using a grid independent blend function and further improvement with experiment in the recovery region. In the 20 deg ramp case, with a relatively finer grid, the hybrid scheme characterized by grid independent blending function well predicted the flow field in both the separation region and the recovery region. Therefore, with "appropriately" fine grid, current hybrid schemes are promising for the simulation of shock wave/boundary layer interaction problems.

  16. Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional

    Science.gov (United States)

    Mardirossian, Narbe; Head-Gordon, Martin

    2018-06-01

    A meta-generalized gradient approximation, range-separated double hybrid (DH) density functional with VV10 non-local correlation is presented. The final 14-parameter functional form is determined by screening trillions of candidate fits through a combination of best subset selection, forward stepwise selection, and random sample consensus (RANSAC) outlier detection. The MGCDB84 database of 4986 data points is employed in this work, containing a training set of 870 data points, a validation set of 2964 data points, and a test set of 1152 data points. Following an xDH approach, orbitals from the ωB97M-V density functional are used to compute the second-order perturbation theory correction. The resulting functional, ωB97M(2), is benchmarked against a variety of leading double hybrid density functionals, including B2PLYP-D3(BJ), B2GPPLYP-D3(BJ), ωB97X-2(TQZ), XYG3, PTPSS-D3(0), XYGJ-OS, DSD-PBEP86-D3(BJ), and DSD-PBEPBE-D3(BJ). Encouragingly, the overall performance of ωB97M(2) on nearly 5000 data points clearly surpasses that of all of the tested density functionals. As a Rung 5 density functional, ωB97M(2) completes our family of combinatorially optimized functionals, complementing B97M-V on Rung 3, and ωB97X-V and ωB97M-V on Rung 4. The results suggest that ωB97M(2) has the potential to serve as a powerful predictive tool for accurate and efficient electronic structure calculations of main-group chemistry.

  17. Synthesis of Polythiophene–Fullerene Hybrid Additives as Potential Compatibilizers of BHJ Active Layers

    Directory of Open Access Journals (Sweden)

    Sofia Kakogianni

    2016-12-01

    Full Text Available Perfluorophenyl functionalities have been introduced as side chain substituents onto regioregular poly(3-hexyl thiophene (rr-P3HT, under various percentages. These functional groups were then converted to azides which were used to create polymeric hybrid materials with fullerene species, either C60 or C70. The P3HT–fullerene hybrids thus formed were thereafter evaluated as potential compatibilizers of BHJ active layers comprising P3HT and fullerene based acceptors. Therefore, a systematic investigation of the optical and morphological properties of the purified polymer–fullerene hybrid materials was performed, via different complementary techniques. Additionally, P3HT:PC70BM blends containing various percentages of the herein synthesized hybrid material comprising rr-P3HT and C70 were investigated via Transmission Electron Microscopy (TEM in an effort to understand the effect of the hybrids as additives on the morphology and nanophase separation of this typically used active layer blend for OPVs.

  18. Energy Optimization for a Weak Hybrid Power System of an Automobile Exhaust Thermoelectric Generator

    Science.gov (United States)

    Fang, Wei; Quan, Shuhai; Xie, Changjun; Tang, Xinfeng; Ran, Bin; Jiao, Yatian

    2017-11-01

    An integrated starter generator (ISG)-type hybrid electric vehicle (HEV) scheme is proposed based on the automobile exhaust thermoelectric generator (AETEG). An eddy current dynamometer is used to simulate the vehicle's dynamic cycle. A weak ISG hybrid bench test system is constructed to test the 48 V output from the power supply system, which is based on engine exhaust-based heat power generation. The thermoelectric power generation-based system must ultimately be tested when integrated into the ISG weak hybrid mixed power system. The test process is divided into two steps: comprehensive simulation and vehicle-based testing. The system's dynamic process is simulated for both conventional and thermoelectric powers, and the dynamic running process comprises four stages: starting, acceleration, cruising and braking. The quantity of fuel available and battery pack energy, which are used as target vehicle energy functions for comparison with conventional systems, are simplified into a single energy target function, and the battery pack's output current is used as the control variable in the thermoelectric hybrid energy optimization model. The system's optimal battery pack output current function is resolved when its dynamic operating process is considered as part of the hybrid thermoelectric power generation system. In the experiments, the system bench is tested using conventional power and hybrid thermoelectric power for the four dynamic operation stages. The optimal battery pack curve is calculated by functional analysis. In the vehicle, a power control unit is used to control the battery pack's output current and minimize energy consumption. Data analysis shows that the fuel economy of the hybrid power system under European Driving Cycle conditions is improved by 14.7% when compared with conventional systems.

  19. Synthesis, characterization and flocculation activity of novel Fe(OH)3-polyacrylamide hybrid polymer

    International Nuclear Information System (INIS)

    Wang Huilong; Cui Jinyan; Jiang Wenfeng

    2011-01-01

    Highlights: → The preparation of a novel Fe(OH) 3 -PAM hybrid polymer flocculant is achieved via free radical solution polymerization. → Flocculation of kaolin suspensions using this novel Fe(OH) 3 -PAM hybrid polymer flocculant is revealed in this study. → The statistical model was first applied for calculating the thermodynamic parameters for the kaolin flocculating process. - Abstract: A novel Fe(OH) 3 -polyacrylamide inorganic-organic hybrid polymer (FHPAM) was synthesized via free radical solution polymerization initiated by a redox initiation system ((NH 4 ) 2 S 2 O 8 -NaHSO 3 ) in an aqueous medium. Reaction parameters influencing the intrinsic viscosity and the yield of the hybrid polymer, such as initiator concentration, monomer mass fraction, temperature and reaction time were investigated and optimized. The results show that the maximum intrinsic viscosity and up to 94% yields of the hybrid polymer can be achieved using initiator concentration of 0.3% with acrylamide monomer mass fraction of 20% under solution polymerization at 40 deg. C for 7 h. The physicochemical properties of this hybrid flocculant were characterized with TEM, FTIR spectra, TGA, and conductivity. It was found that a chemical bond exists between Fe(OH) 3 colloid and polyacrylamide chains in the FHPAM. The application of the hybrid polymer for the treatment of 2.5 g L -1 kaolin suspension indicates that it had an excellent flocculation capacity and its flocculation efficiency was much better than that of commercial available polyacrylamide (PAM) and polymeric ferric sulfate (PFS). The optimal conditions for the flocculation treatment of kaolin suspension were the FHPAM dosage of 40 mg L -1 at pH 7.0. The thermodynamic parameters for the flocculation process were calculated based on a statistical model. Interpretation of the results was given.

  20. 46 CFR 151.03-21 - Filling density.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 5 2010-10-01 2010-10-01 false Filling density. 151.03-21 Section 151.03-21 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) CERTAIN BULK DANGEROUS CARGOES BARGES CARRYING BULK LIQUID HAZARDOUS MATERIAL CARGOES Definitions § 151.03-21 Filling density. The ratio, expressed as...

  1. Mathematical Modeling of Hybrid Electrical Engineering Systems

    Directory of Open Access Journals (Sweden)

    A. A. Lobaty

    2016-01-01

    Full Text Available A large class of systems that have found application in various industries and households, electrified transportation facilities and energy sector has been classified as electrical engineering systems. Their characteristic feature is a combination of continuous and discontinuous modes of operation, which is reflected in the appearance of a relatively new term “hybrid systems”. A wide class of hybrid systems is pulsed DC converters operating in a pulse width modulation, which are non-linear systems with variable structure. Using various methods for linearization it is possible to obtain linear mathematical models that rather accurately simulate behavior of such systems. However, the presence in the mathematical models of exponential nonlinearities creates considerable difficulties in the implementation of digital hardware. The solution can be found while using an approximation of exponential functions by polynomials of the first order, that, however, violates the rigor accordance of the analytical model with characteristics of a real object. There are two practical approaches to synthesize algorithms for control of hybrid systems. The first approach is based on the representation of the whole system by a discrete model which is described by difference equations that makes it possible to synthesize discrete algorithms. The second approach is based on description of the system by differential equations. The equations describe synthesis of continuous algorithms and their further implementation in a digital computer included in the control loop system. The paper considers modeling of a hybrid electrical engineering system using differential equations. Neglecting the pulse duration, it has been proposed to describe behavior of vector components in phase coordinates of the hybrid system by stochastic differential equations containing generally non-linear differentiable random functions. A stochastic vector-matrix equation describing dynamics of the

  2. Intuitionistic hybrid logic

    DEFF Research Database (Denmark)

    Braüner, Torben

    2011-01-01

    Intuitionistic hybrid logic is hybrid modal logic over an intuitionistic logic basis instead of a classical logical basis. In this short paper we introduce intuitionistic hybrid logic and we give a survey of work in the area.......Intuitionistic hybrid logic is hybrid modal logic over an intuitionistic logic basis instead of a classical logical basis. In this short paper we introduce intuitionistic hybrid logic and we give a survey of work in the area....

  3. Calculating the optical properties of defects and surfaces in wide band gap materials

    Science.gov (United States)

    Deák, Peter

    2018-04-01

    The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

  4. Applications of in situ hybridization to plant-improvement

    International Nuclear Information System (INIS)

    Abbasi, F.M.

    2004-01-01

    In situ hybridization is a powerful method for characteristic alien addition and substitution lines. RFLP analysis can identify the presence of a particular individual chromosome, but whether they are as a pair or as a single chromosome cannot be determined. In situ hybridization has become established as an essential method in cell and molecular biology. It is able to link DNA sequences with their organization and physical position. The rate of technology-development in the field of in situ hybridization has been rapid: radioactive probes are now rarely used, while labeling methods, fluorochromes, chromosomes and tissue-preparation methods, microscope and imaging technology have all useful in functional genomics and localization of transgenes on the chromosomes. (author)

  5. Studying the varied shapes of gold clusters by an elegant optimization algorithm that hybridizes the density functional tight-binding theory and the density functional theory

    Science.gov (United States)

    Yen, Tsung-Wen; Lim, Thong-Leng; Yoon, Tiem-Leong; Lai, S. K.

    2017-11-01

    We combined a new parametrized density functional tight-binding (DFTB) theory (Fihey et al. 2015) with an unbiased modified basin hopping (MBH) optimization algorithm (Yen and Lai 2015) and applied it to calculate the lowest energy structures of Au clusters. From the calculated topologies and their conformational changes, we find that this DFTB/MBH method is a necessary procedure for a systematic study of the structural development of Au clusters but is somewhat insufficient for a quantitative study. As a result, we propose an extended hybridized algorithm. This improved algorithm proceeds in two steps. In the first step, the DFTB theory is employed to calculate the total energy of the cluster and this step (through running DFTB/MBH optimization for given Monte-Carlo steps) is meant to efficiently bring the Au cluster near to the region of the lowest energy minimum since the cluster as a whole has explicitly considered the interactions of valence electrons with ions, albeit semi-quantitatively. Then, in the second succeeding step, the energy-minimum searching process will continue with a skilledly replacement of the energy function calculated by the DFTB theory in the first step by one calculated in the full density functional theory (DFT). In these subsequent calculations, we couple the DFT energy also with the MBH strategy and proceed with the DFT/MBH optimization until the lowest energy value is found. We checked that this extended hybridized algorithm successfully predicts the twisted pyramidal structure for the Au40 cluster and correctly confirms also the linear shape of C8 which our previous DFTB/MBH method failed to do so. Perhaps more remarkable is the topological growth of Aun: it changes from a planar (n =3-11) → an oblate-like cage (n =12-15) → a hollow-shape cage (n =16-18) and finally a pyramidal-like cage (n =19, 20). These varied forms of the cluster's shapes are consistent with those reported in the literature.

  6. 46 CFR 148.03-7 - During transport.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 5 2010-10-01 2010-10-01 false During transport. 148.03-7 Section 148.03-7 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) DANGEROUS CARGOES CARRIAGE OF SOLID HAZARDOUS MATERIALS IN BULK Minimum Transportation Requirements § 148.03-7 During transport. During the transport of a...

  7. 46 CFR 4.03-7 - Chemical test.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 1 2010-10-01 2010-10-01 false Chemical test. 4.03-7 Section 4.03-7 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY PROCEDURES APPLICABLE TO THE PUBLIC MARINE CASUALTIES AND INVESTIGATIONS Definitions § 4.03-7 Chemical test. The term chemical test means a scientifically recognized test...

  8. 46 CFR 26.03-10 - Signaling light.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 1 2010-10-01 2010-10-01 false Signaling light. 26.03-10 Section 26.03-10 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY UNINSPECTED VESSELS OPERATIONS Special Operating Requirements § 26.03-10 Signaling light. All vessels of over 150 gross tons, when engaged on an international...

  9. Hybrid imaging: Instrumentation and Data Processing

    Science.gov (United States)

    Cal-Gonzalez, Jacobo; Rausch, Ivo; Shiyam Sundar, Lalith K.; Lassen, Martin L.; Muzik, Otto; Moser, Ewald; Papp, Laszlo; Beyer, Thomas

    2018-05-01

    State-of-the-art patient management frequently requires the use of non-invasive imaging methods to assess the anatomy, function or molecular-biological conditions of patients or study subjects. Such imaging methods can be singular, providing either anatomical or molecular information, or they can be combined, thus, providing "anato-metabolic" information. Hybrid imaging denotes image acquisitions on systems that physically combine complementary imaging modalities for an improved diagnostic accuracy and confidence as well as for increased patient comfort. The physical combination of formerly independent imaging modalities was driven by leading innovators in the field of clinical research and benefited from technological advances that permitted the operation of PET and MR in close physical proximity, for example. This review covers milestones of the development of various hybrid imaging systems for use in clinical practice and small-animal research. Special attention is given to technological advances that helped the adoption of hybrid imaging, as well as to introducing methodological concepts that benefit from the availability of complementary anatomical and biological information, such as new types of image reconstruction and data correction schemes. The ultimate goal of hybrid imaging is to provide useful, complementary and quantitative information during patient work-up. Hybrid imaging also opens the door to multi-parametric assessment of diseases, which will help us better understand the causes of various diseases that currently contribute to a large fraction of healthcare costs.

  10. Block copolymer-nanoparticle hybrid self-assembly

    KAUST Repository

    Hoheisel, Tobias N.; Hur, Kahyun; Wiesner, Ulrich B.

    2015-01-01

    © 2014 Published by Elsevier Ltd. Polymer-inorganic hybrid materials provide exciting opportunities as they may display favorable properties from both constituents that are desired in applications including catalysis and energy conversion and storage. For the preparation of hybrid materials with well-defined morphologies, block copolymer-directed nanoparticle hybrids present a particularly promising approach. As will be described in this review, once the fundamental characteristics for successful nanostructure formation at or close to the thermodynamic equilibrium of these nanocomposites are identified, the approach can be generalized to various materials classes. In addition to the discussion of recent materials developments based on the use of AB diblock copolymers as well as ABC triblock terpolymers, this review will therefore emphasize progress in the fundamental understanding of the underlying formation mechanisms of such hybrid materials. To this end, critical experiments for, as well as theoretical progress in the description of these nanostructured block copolymer-based hybrid materials will be discussed. Rather than providing a comprehensive overview, the review will emphasize work by the Wiesner group at Cornell University, US, on block copolymer-directed nanoparticle assemblies as well as their use in first potential application areas. The results provide powerful design criteria for wet-chemical synthesis methodologies for the generation of functional nanomaterials for applications ranging from microelectronics to catalysis to energy conversion and storage.

  11. DNA hybridization sensor based on pentacene thin film transistor.

    Science.gov (United States)

    Kim, Jung-Min; Jha, Sandeep Kumar; Chand, Rohit; Lee, Dong-Hoon; Kim, Yong-Sang

    2011-01-15

    A DNA hybridization sensor using pentacene thin film transistors (TFTs) is an excellent candidate for disposable sensor applications due to their low-cost fabrication process and fast detection. We fabricated pentacene TFTs on glass substrate for the sensing of DNA hybridization. The ss-DNA (polyA/polyT) or ds-DNA (polyA/polyT hybrid) were immobilized directly on the surface of the pentacene, producing a dramatic change in the electrical properties of the devices. The electrical characteristics of devices were studied as a function of DNA immobilization, single-stranded vs. double-stranded DNA, DNA length and concentration. The TFT device was further tested for detection of λ-phage genomic DNA using probe hybridization. Based on these results, we propose that a "label-free" detection technique for DNA hybridization is possible through direct measurement of electrical properties of DNA-immobilized pentacene TFTs. Copyright © 2010 Elsevier B.V. All rights reserved.

  12. Split-gene system for hybrid wheat seed production.

    Science.gov (United States)

    Kempe, Katja; Rubtsova, Myroslava; Gils, Mario

    2014-06-24

    Hybrid wheat plants are superior in yield and growth characteristics compared with their homozygous parents. The commercial production of wheat hybrids is difficult because of the inbreeding nature of wheat and the lack of a practical fertility control that enforces outcrossing. We describe a hybrid wheat system that relies on the expression of a phytotoxic barnase and provides for male sterility. The barnase coding information is divided and distributed at two loci that are located on allelic positions of the host chromosome and are therefore "linked in repulsion." Functional complementation of the loci is achieved through coexpression of the barnase fragments and intein-mediated ligation of the barnase protein fragments. This system allows for growth and maintenance of male-sterile female crossing partners, whereas the hybrids are fertile. The technology does not require fertility restorers and is based solely on the genetic modification of the female crossing partner.

  13. Genomic networks of hybrid sterility.

    Science.gov (United States)

    Turner, Leslie M; White, Michael A; Tautz, Diethard; Payseur, Bret A

    2014-02-01

    Hybrid dysfunction, a common feature of reproductive barriers between species, is often caused by negative epistasis between loci ("Dobzhansky-Muller incompatibilities"). The nature and complexity of hybrid incompatibilities remain poorly understood because identifying interacting loci that affect complex phenotypes is difficult. With subspecies in the early stages of speciation, an array of genetic tools, and detailed knowledge of reproductive biology, house mice (Mus musculus) provide a model system for dissecting hybrid incompatibilities. Male hybrids between M. musculus subspecies often show reduced fertility. Previous studies identified loci and several X chromosome-autosome interactions that contribute to sterility. To characterize the genetic basis of hybrid sterility in detail, we used a systems genetics approach, integrating mapping of gene expression traits with sterility phenotypes and QTL. We measured genome-wide testis expression in 305 male F2s from a cross between wild-derived inbred strains of M. musculus musculus and M. m. domesticus. We identified several thousand cis- and trans-acting QTL contributing to expression variation (eQTL). Many trans eQTL cluster into eleven 'hotspots,' seven of which co-localize with QTL for sterility phenotypes identified in the cross. The number and clustering of trans eQTL-but not cis eQTL-were substantially lower when mapping was restricted to a 'fertile' subset of mice, providing evidence that trans eQTL hotspots are related to sterility. Functional annotation of transcripts with eQTL provides insights into the biological processes disrupted by sterility loci and guides prioritization of candidate genes. Using a conditional mapping approach, we identified eQTL dependent on interactions between loci, revealing a complex system of epistasis. Our results illuminate established patterns, including the role of the X chromosome in hybrid sterility. The integrated mapping approach we employed is applicable in a broad

  14. Energy confinement in JT-60 lower hybrid current driven plasmas

    International Nuclear Information System (INIS)

    Ushigusa, K.; Imai, T.; Naito, O.; Ikeda, Y.; Tsuji, S.; Uehara, K.

    1990-01-01

    The energy confinement in high power lower hybrid current driven (LHCD) plasmas has been studied in the JT-60 tokamak. At a plasma current of 1 MA, the diamagnetically estimated energy confinement time in LHCD plasmas has almost the same value as the confinement time in ohmically heated plasmas at n-bar e ∼ 1.0x10 19 m -3 . The confinement time of high power LHCD plasmas (P LH E varies as to P LH α n e β I p 0 with α + β ∼ -0.3. (author). Letter-to-the-editor. 12 refs, 5 figs

  15. When do ego threats lead to self-regulation failure? Negative consequences of defensive high self-esteem.

    Science.gov (United States)

    Lambird, Kathleen Hoffman; Mann, Traci

    2006-09-01

    High self-esteem (HSE) is increasingly recognized as heterogeneous. By measuring subtypes of HSE, the present research reevaluates the finding that HSE individuals show poor self-regulation following ego threat (Baumeister, Heatherton, & Tice, 1993). In Experiment 1, participants with HSE showed poor self-regulation after ego threat only if they also were defensive (high in self-presentation bias). In Experiment 2, two measures--self-presentation bias and implicit self-esteem--were used to subtype HSE individuals as defensive. Both operationalizations of defensive HSE predicted poor self-regulation after ego threat. The results indicate that (a) only defensive HSE individuals are prone to self-regulation failure following ego threat and (b) measures of self-presentation bias and implicit self-esteem can both be used to detect defensiveness.

  16. Tuning TiO2 nanoparticle morphology in graphene-TiO2 hybrids by graphene surface modification

    Science.gov (United States)

    Sordello, Fabrizio; Zeb, Gul; Hu, Kaiwen; Calza, Paola; Minero, Claudio; Szkopek, Thomas; Cerruti, Marta

    2014-05-01

    We report the hydrothermal synthesis of graphene (GNP)-TiO2 nanoparticle (NP) hybrids using COOH and NH2 functionalized GNP as a shape controller. Anatase was the only TiO2 crystalline phase nucleated on the functionalized GNP, whereas traces of rutile were detected on unfunctionalized GNP. X-Ray Photoelectron spectroscopy (XPS) showed C-Ti bonds on all hybrids, thus confirming heterogeneous nucleation. GNP functionalization induced the nucleation of TiO2 NPs with specific shapes and crystalline facets exposed. COOH functionalization directed the synthesis of anatase truncated bipyramids, bonded to graphene sheets via the {101} facets, while NH2 functionalization induced the formation of belted truncated bipyramids, bonded to graphene via the {100} facets. Belted truncated bipyramids formed on unfunctionalized GNP too, however the NPs were more irregular and rounded. These effects were ascribed to pH variations in the proximity of the functionalized GNP sheets, due to the high density of COOH or NH2 groups. Because of the different reactivity of anatase {100} and {101} crystalline facets, we hypothesize that the hybrid materials will behave differently as photocatalysts, and that the COOH-GNP-TiO2 hybrids will be better photocatalysts for water splitting and H2 production.We report the hydrothermal synthesis of graphene (GNP)-TiO2 nanoparticle (NP) hybrids using COOH and NH2 functionalized GNP as a shape controller. Anatase was the only TiO2 crystalline phase nucleated on the functionalized GNP, whereas traces of rutile were detected on unfunctionalized GNP. X-Ray Photoelectron spectroscopy (XPS) showed C-Ti bonds on all hybrids, thus confirming heterogeneous nucleation. GNP functionalization induced the nucleation of TiO2 NPs with specific shapes and crystalline facets exposed. COOH functionalization directed the synthesis of anatase truncated bipyramids, bonded to graphene sheets via the {101} facets, while NH2 functionalization induced the formation of belted

  17. Energy Efficiency Comparison between Hydraulic Hybrid and Hybrid Electric Vehicles

    Directory of Open Access Journals (Sweden)

    Jia-Shiun Chen

    2015-05-01

    Full Text Available Conventional vehicles tend to consume considerable amounts of fuel, which generates exhaust gases and environmental pollution during intermittent driving cycles. Therefore, prospective vehicle designs favor improved exhaust emissions and energy consumption without compromising vehicle performance. Although pure electric vehicles feature high performance and low pollution characteristics, their limitations are their short driving range and high battery costs. Hybrid electric vehicles (HEVs are comparatively environmentally friendly and energy efficient, but cost substantially more compared with conventional vehicles. Hydraulic hybrid vehicles (HHVs are mainly operated using engines, or using alternate combinations of engine and hydraulic power sources while vehicles accelerate. When the hydraulic system accumulator is depleted, the conventional engine reengages; concurrently, brake-regenerated power is recycled and reused by employing hydraulic motor–pump modules in circulation patterns to conserve fuel and recycle brake energy. This study adopted MATLAB Simulink to construct complete HHV and HEV models for backward simulations. New European Driving Cycles were used to determine the changes in fuel economy. The output of power components and the state-of-charge of energy could be retrieved. Varying power component models, energy storage component models, and series or parallel configurations were combined into seven different vehicle configurations: the conventional manual transmission vehicle, series hybrid electric vehicle, series hydraulic hybrid vehicle, parallel hybrid electric vehicle, parallel hydraulic hybrid vehicle, purely electric vehicle, and hydraulic-electric hybrid vehicle. The simulation results show that fuel consumption was 21.80% lower in the series hydraulic hybrid vehicle compared to the series hybrid electric vehicle; additionally, fuel consumption was 3.80% lower in the parallel hybrid electric vehicle compared to the

  18. Quinoline-Based Hybrid Compounds with Antimalarial Activity

    Directory of Open Access Journals (Sweden)

    Xhamla Nqoro

    2017-12-01

    Full Text Available The application of quinoline-based compounds for the treatment of malaria infections is hampered by drug resistance. Drug resistance has led to the combination of quinolines with other classes of antimalarials resulting in enhanced therapeutic outcomes. However, the combination of antimalarials is limited by drug-drug interactions. In order to overcome the aforementioned factors, several researchers have reported hybrid compounds prepared by reacting quinoline-based compounds with other compounds via selected functionalities. This review will focus on the currently reported quinoline-based hybrid compounds and their preclinical studies.

  19. Measurement of 197Au(tau,xnyp) excitation functions for 15 MeV <= Esub(tau) <= 135 MeV and analysis in the framework of the hybrid model

    International Nuclear Information System (INIS)

    Bousshid, O.

    1981-01-01

    The (tau,xnyp)-reactions on 197 Au were measured. The 3 He incident energy was between 15 MeV and 135 MeV. The experiments were carried out using the stacked-foils technique. Cross sections were determind from the activity of the residual nuclei. The (tau,xn)-excitation functions were measured for 2 = 70 MeV as well as x >= 7 were measured for the first time. Further the (tau,pxn)- and (tau,2pxn)-excitation functions, which were not known so far, have now been measured. The analysis within the framework of the hybrid model for precompound-nuclear-reactions followed by an evaporation cascade, resulted in the best agreement between experimental data and theoretical model calculation using an initial exciton number nsub(o) = 5 (1n+3p+1h). The region of validity of the hybrid model for complex projectiles is discussed. (orig.) [de

  20. Hybridized electromagnetic-triboelectric nanogenerator for scavenging air-flow energy to sustainably power temperature sensors.

    Science.gov (United States)

    Wang, Xue; Wang, Shuhua; Yang, Ya; Wang, Zhong Lin

    2015-04-28

    We report a hybridized nanogenerator with dimensions of 6.7 cm × 4.5 cm × 2 cm and a weight of 42.3 g that consists of two triboelectric nanogenerators (TENGs) and two electromagnetic generators (EMGs) for scavenging air-flow energy. Under an air-flow speed of about 18 m/s, the hybridized nanogenerator can deliver largest output powers of 3.5 mW for one TENG (in correspondence of power per unit mass/volume: 8.8 mW/g and 14.6 kW/m(3)) at a loading resistance of 3 MΩ and 1.8 mW for one EMG (in correspondence of power per unit mass/volume: 0.3 mW/g and 0.4 kW/m(3)) at a loading resistance of 2 kΩ, respectively. The hybridized nanogenerator can be utilized to charge a capacitor of 3300 μF to sustainably power four temperature sensors for realizing self-powered temperature sensor networks. Moreover, a wireless temperature sensor driven by a hybridized nanogenerator charged Li-ion battery can work well to send the temperature data to a receiver/computer at a distance of 1.5 m. This work takes a significant step toward air-flow energy harvesting and its potential applications in self-powered wireless sensor networks.