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Sample records for hybrid exchange-correlation functional

  1. 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.

  2. Effect of exchange correlation potential on dispersion properties of lower hybrid wave in degenerate plasma

    Science.gov (United States)

    Rimza, Tripti; Sharma, Prerana

    2017-05-01

    The dispersion properties of lower hybrid wave are studied in electron-iondegenerate plasma with exchange effect in non-relativistic regime. It is found that the combined effect of Bohm potential and exchange correlation potential significantly modifies the dispersion properties of lower hybrid wave. The graphical results explicitly show the influence of degeneracy pressure, Bohm force and exchange correlation potential on the frequency of the lower hybrid mode. Present work should be of relevance for the dense astrophysical environments like white dwarfs and for laboratory experiments.

  3. Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

    International Nuclear Information System (INIS)

    Zhou, Yongxi; Ernzerhof, Matthias; Bahmann, Hilke

    2015-01-01

    Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials

  4. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    Science.gov (United States)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  5. Patching the Exchange-Correlation Potential in Density Functional Theory.

    Science.gov (United States)

    Huang, Chen

    2016-05-10

    A method for directly patching exchange-correlation (XC) potentials in materials is derived. The electron density of a system is partitioned into subsystem densities by dividing its Kohn-Sham (KS) potential among the subsystems. Inside each subsystem, its projected KS potential is required to become the total system's KS potential. This requirement, together with the nearsightedness principle of electronic matters, ensures that the electronic structures inside subsystems can be good approximations to the total system's electronic structure. The nearsightedness principle also ensures that subsystem densities could be well localized in their regions, making it possible to use high-level methods to invert the XC potentials for subsystem densities. Two XC patching methods are developed. In the local XC patching method, the total system's XC potential is improved in the cluster region. We show that the coupling between a cluster and its environment is important for achieving a fast convergence of the electronic structure in the cluster region. In the global XC patching method, we discuss how to patch the subsystem XC potentials to construct the XC potential in the total system, aiming to scale up high-level quantum mechanics simulations of materials. Proof-of-principle examples are given.

  6. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

    Science.gov (United States)

    Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

    2015-04-21

    We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

  7. Development and testing of new exchange correlation functionals

    DEFF Research Database (Denmark)

    Lundgård, Keld Troen

    , selectivity or similar of current chemical processes, or to make new technologies economical feasible. Kohn-Sham density functional theory (KS-DFT) has proven to be a powerful theory to find trends in current catalytic materials, which can empower a more informed search for better alternatives. KS-DFT relies...

  8. Approximate self-consistent potentials for density-functional-theory exchange-correlation functionals

    International Nuclear Information System (INIS)

    Cafiero, Mauricio; Gonzalez, Carlos

    2005-01-01

    We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials

  9. Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

    Science.gov (United States)

    Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

    2018-03-13

    Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

  10. Towards a Density Functional Theory Exchange-Correlation Functional able to describe localization/delocalization

    Science.gov (United States)

    Mattsson, Ann E.; Wills, John M.

    2013-03-01

    The inability to computationally describe the physics governing the properties of actinides and their alloys is the poster child of failure of existing Density Functional Theory exchange-correlation functionals. The intricate competition between localization and delocalization of the electrons, present in these materials, exposes the limitations of functionals only designed to properly describe one or the other situation. We will discuss the manifestation of this competition in real materials and propositions on how to construct a functional able to accurately describe properties of these materials. I addition we will discuss both the importance of using the Dirac equation to describe the relativistic effects in these materials, and the connection to the physics of transition metal oxides. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  11. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

    DEFF Research Database (Denmark)

    Wellendorff, Jess; Lundgård, Keld Troen; Møgelhøj, Andreas

    2012-01-01

    A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding the overfit......A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding...... the energetics of intramolecular and intermolecular, bulk solid, and surface chemical bonding, and the developed optimization method explicitly handles making the compromise based on the directions in model space favored by different materials properties. The approach is applied to designing the Bayesian error...... sets validates the applicability of BEEF-vdW to studies in chemistry and condensed matter physics. Applications of the approximation and its Bayesian ensemble error estimate to two intricate surface science problems support this....

  12. Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

    International Nuclear Information System (INIS)

    Eich, F. G.; Hellgren, Maria

    2014-01-01

    We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative

  13. Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory.

    Science.gov (United States)

    Eich, F G; Hellgren, Maria

    2014-12-14

    We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.

  14. 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.

  15. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

    KAUST Repository

    Anua, N. Najwa

    2013-08-20

    Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.

  16. Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

    Science.gov (United States)

    Otero-de-la-Roza, A; DiLabio, Gino A; Johnson, Erin R

    2016-07-12

    In this article, we develop an understanding of how errors from exchange-correlation functionals affect the modeling of noncovalent interactions in dispersion-corrected density-functional theory. Computed CCSD(T) reference binding energies for a collection of small-molecule clusters are decomposed via a molecular many-body expansion and are used to benchmark density-functional approximations, including the effect of semilocal approximation, exact-exchange admixture, and range separation. Three sources of error are identified. Repulsion error arises from the choice of semilocal functional approximation. This error affects intermolecular repulsions and is present in all n-body exchange-repulsion energies with a sign that alternates with the order n of the interaction. Delocalization error is independent of the choice of semilocal functional but does depend on the exact exchange fraction. Delocalization error misrepresents the induction energies, leading to overbinding in all induction n-body terms, and underestimates the electrostatic contribution to the 2-body energies. Deformation error affects only monomer relaxation (deformation) energies and behaves similarly to bond-dissociation energy errors. Delocalization and deformation errors affect systems with significant intermolecular orbital interactions (e.g., hydrogen- and halogen-bonded systems), whereas repulsion error is ubiquitous. Many-body errors from the underlying exchange-correlation functional greatly exceed in general the magnitude of the many-body dispersion energy term. A functional built to accurately model noncovalent interactions must contain a dispersion correction, semilocal exchange, and correlation components that minimize the repulsion error independently and must also incorporate exact exchange in such a way that delocalization error is absent.

  17. libvdwxc: a library for exchange-correlation functionals in the vdW-DF family

    Science.gov (United States)

    Hjorth Larsen, Ask; Kuisma, Mikael; Löfgren, Joakim; Pouillon, Yann; Erhart, Paul; Hyldgaard, Per

    2017-09-01

    We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange-correlation functionals. libvdwxc is written in C and provides an efficient implementation of the vdW-DF method and can be interfaced with various general-purpose DFT codes. Currently, the Gpaw and Octopus codes implement interfaces to libvdwxc. The present implementation emphasizes scalability and parallel performance, and thereby enables ab initio calculations of nanometer-scale complexes. The numerical accuracy is benchmarked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles ({{Au}}144{({{SC}}11{{NH}}25)}60) up to 9696 atoms.

  18. Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

    Science.gov (United States)

    Verma, Prakash; Bartlett, Rodney J

    2014-05-14

    This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

  19. 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.

  20. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

    Science.gov (United States)

    Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

    2007-11-01

    The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

  1. Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

    Science.gov (United States)

    Mejia-Rodriguez, Daniel; Trickey, S. B.

    2017-11-01

    We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual generalized Kohn-Sham treatment of mGGAs). A KEDF that has been rather successful in solid simulations proves to be inadequate for deorbitalization, but we produce other forms which, with parametrization to Kohn-Sham results (not experimental data) on a small training set, yield rather good results on standard molecular test sets when used to deorbitalize the meta-GGA made very simple, Tao-Perdew-Staroverov-Scuseria, and strongly constrained and appropriately normed functionals. We also study the difference between high-fidelity and best-performing deorbitalizations and discuss possible implications for use in ab initio molecular dynamics simulations of complicated condensed phase systems.

  2. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

    Science.gov (United States)

    Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

    2015-09-08

    We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

  3. Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium

    Science.gov (United States)

    Han, Jeong-Hwan; Oda, Takuji

    2018-04-01

    The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

  4. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    Energy Technology Data Exchange (ETDEWEB)

    Betzinger, Markus

    2011-12-14

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  5. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    International Nuclear Information System (INIS)

    Betzinger, Markus

    2011-01-01

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  6. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

    Science.gov (United States)

    Vikramaditya, Talapunur; Lin, Shiang-Tai

    2017-06-05

    Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  7. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

    Science.gov (United States)

    Santra, Biswajit; Klimes, Jirí; Tkatchenko, Alexandre; Alfè, Dario; Slater, Ben; Michaelides, Angelos; Car, Roberto; Scheffler, Matthias

    2013-10-21

    Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water.

  8. Density functional study of photoabsorption in metallic clusters using an exchange-correlation potential with correct long-range behaviour

    Energy Technology Data Exchange (ETDEWEB)

    Torres, M.B. [Dpto. de Matematicas y Computacion, Universidad de Burgos, Burgos (Spain); Balbas, L.C. [Dpto. de Fisica Teorica, Universidad de Valladolid, Valladolid (Spain)

    2002-06-17

    The atomic exchange-correlation (xc) potential with the correct -1/r asymptotic behaviour constructed by Parr and Ghosh (Parr R G and Ghosh S K 1995 Phys. Rev. A 51 3564) is adapted here to study, within time density functional theory, the linear response to external fields of (i) neutral and charged sodium clusters, and (ii) doped clusters of the type Na{sub n}Pb (n=4, 6, 16). The resulting photoabsorption cross sections are compared to experimental results, when available, and to results from previous calculations using local and non-local xc functionals. The calculated static polarizabilities and plasmon frequencies are closer to the experimental values than previous results. (author)

  9. Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases.

    Science.gov (United States)

    Bircher, Martin P; Rothlisberger, Ursula

    2018-06-12

    Linear-response time-dependent density functional theory (LR-TD-DFT) has become a valuable tool in the calculation of excited states of molecules of various sizes. However, standard generalized-gradient approximation and hybrid exchange-correlation (xc) functionals often fail to correctly predict charge-transfer (CT) excitations with low orbital overlap, thus limiting the scope of the method. The Coulomb-attenuation method (CAM) in the form of the CAM-B3LYP functional has been shown to reliably remedy this problem in many CT systems, making accurate predictions possible. However, in spite of a rather consistent performance across different orbital overlap regimes, some pitfalls remain. Here, we present a fully flexible and adaptable implementation of the CAM for Γ-point calculations within the plane-wave pseudopotential molecular dynamics package CPMD and explore how customized xc functionals can improve the optical spectra of some notorious cases. We find that results obtained using plane waves agree well with those from all-electron calculations employing atom-centered bases, and that it is possible to construct a new Coulomb-attenuated xc functional based on simple considerations. We show that such a functional is able to outperform CAM-B3LYP in some cases, while retaining similar accuracy in systems where CAM-B3LYP performs well.

  10. A density functional theory study of the influence of exchange-correlation functionals on the properties of FeAs.

    Science.gov (United States)

    Griffin, Sinéad M; Spaldin, Nicola A

    2017-06-01

    We use density functional theory within the local density approximation (LDA), LDA  +  U, generalised gradient approximation (GGA), GGA  +  U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the MnP structure, is of current interest for potential spintronic applications as well as being the parent compound for the pnictide superconductors. We compare the calculated structural, magnetic and electronic properties obtained using the different functionals to each other and to experiment, and investigate the origin of a recently reported magnetic spiral. Our results indicate the appropriateness or otherwise of the various functionals for describing FeAs and the related Fe-pnictide superconductors.

  11. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

    KAUST Repository

    Anua, N. Najwa; Ahmed, Rashid; Shaari, Amiruddin; Saeed, Mohammad Alam; Ul Haq, Bakhtiar; Goumri-Said, Souraya

    2013-01-01

    our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice

  12. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

    Science.gov (United States)

    Yu, Haoyu S; He, Xiao; Truhlar, Donald G

    2016-03-08

    Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

  13. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT)

    International Nuclear Information System (INIS)

    Lee, Sang Uck

    2013-01-01

    The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry

  14. Development of gradient-corrected exchange-correlation functionals in the density functional theory; Developpement de fonctionnelles corrigees du gradient en theorie de la fonctionnelle de la densite

    Energy Technology Data Exchange (ETDEWEB)

    Lembarki, A.

    1994-12-01

    In this work, we have developed some gradient-corrected exchange-correlation functionals. This study is in keeping with the density functional theory (DFT) formalism. In the first part of this memory, a description of Hartree-Fock (HF), post-HF and density functional theories is given. The second part is devoted the study the different approximations of DFT exchange-correlation functionals which have been proposed in the last years. In particular, we have underlined the approximations used for the construction of these functionals. The third part of this memory consists in the development of new gradient-corrected functionals. In this study, we have established a new relation between exchange energy, correlation energy and kinetic energy. We have deduced two new possible forms of exchange or correlation functionals, respectively. In the fourth part, we have studied the exchange potential, for which the actual formulation does not satisfy some theoretical conditions, such as the asymptotic behavior -1/r. Our contribution lies in the development of an exchange potential with a correct asymptotic -1/r behavior for large values of r. In this chapter, we have proposed a model which permits the obtention of the exchange energy from the exchange potential, using the virial theorem. The fifth part of this memory is devoted the application of these different functionals to simple systems (H{sub 2}O, CO, N{sub 2}O, H{sub 3}{sup +} and H{sub 5}{sup +}) in order to characterize the performance of DFT calculations in regards to those obtained with post-HF methods. (author). 215 refs., 8 figs., 28 tabs.

  15. Calculation of strained BaTiO3 with different exchange correlation functionals examined with criterion by Ginzburg-Landau theory, uncovering expressions by crystallographic parameters

    Science.gov (United States)

    Watanabe, Yukio

    2018-05-01

    In the calculations of tetragonal BaTiO3, some exchange-correlation (XC) energy functionals such as local density approximation (LDA) have shown good agreement with experiments at room temperature (RT), e.g., spontaneous polarization (PS), and superiority compared with other XC functionals. This is due to the error compensation of the RT effect and, hence, will be ineffective in the heavily strained case such as domain boundaries. Here, ferroelectrics under large strain at RT are approximated as those at 0 K because the strain effect surpasses the RT effects. To find effective XC energy functionals for strained BaTiO3, we propose a new comparison, i.e., a criterion. This criterion is the properties at 0 K given by the Ginzburg-Landau (GL) theory because GL theory is a thermodynamic description of experiments working under the same symmetry-constraints as ab initio calculations. With this criterion, we examine LDA, generalized gradient approximations (GGA), meta-GGA, meta-GGA + local correlation potential (U), and hybrid functionals, which reveals the high accuracy of some XC functionals superior to XC functionals that have been regarded as accurate. This result is examined directly by the calculations of homogenously strained tetragonal BaTiO3, confirming the validity of the new criterion. In addition, the data points of theoretical PS vs. certain crystallographic parameters calculated with different XC functionals are found to lie on a single curve, despite their wide variations. Regarding these theoretical data points as corresponding to the experimental results, analytical expressions of the local PS using crystallographic parameters are uncovered. These expressions show the primary origin of BaTiO3 ferroelectricity as oxygen displacements. Elastic compliance and electrostrictive coefficients are estimated. For the comparison of strained results, we show that the effective critical temperature TC under strain 1000 K from an approximate method combining ab initio

  16. Assessing exchange-correlation functionals for elasticity and thermodynamics of α -ZrW2O8 : A density functional perturbation theory study

    Science.gov (United States)

    Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; Gordon, Margaret E.; Bryan, Charles R.

    2018-04-01

    Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ∼ 2 % with PBEsol and ∼ 6 % with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be CP0 = 192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

  17. Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

    NARCIS (Netherlands)

    van Faassen, M; de Boeij, PL; van Leeuwen, R; Berger, JA; Snijders, JG

    2003-01-01

    We provide a successful approach towards the solution of the longstanding problem of the large overestimation of the static polarizability of conjugated oligomers obtained using the local density approximation within density-functional theory. The local approximation is unable to describe the highly

  18. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

    International Nuclear Information System (INIS)

    Al-Hamdani, Yasmine S.; Michaelides, Angelos; Alfè, Dario; Lilienfeld, O. Anatole von

    2014-01-01

    Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B 3 N 3 H 6 ) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy

  19. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  20. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?

    Science.gov (United States)

    Nemykin, Victor N; Hadt, Ryan G; Belosludov, Rodion V; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2007-12-20

    A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV-vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree-Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO)-->eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV-vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n-->pi* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n-->pi* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n

  1. Effects of side-chain and electron exchange correlation on the band structure of perylene diimide liquid crystals: a density functional study.

    Science.gov (United States)

    Arantes, J T; Lima, M P; Fazzio, A; Xiang, H; Wei, Su-Huai; Dalpian, G M

    2009-04-23

    The structural and electronic properties of perylene diimide liquid crystal PPEEB are studied using ab initio methods based on the density functional theory (DFT). Using available experimental crystallographic data as a guide, we propose a detailed structural model for the packing of solid PPEEB. We find that due to the localized nature of the band edge wave function, theoretical approaches beyond the standard method, such as hybrid functional (PBE0), are required to correctly characterize the band structure of this material. Moreover, unlike previous assumptions, we observe the formation of hydrogen bonds between the side chains of different molecules, which leads to a dispersion of the energy levels. This result indicates that the side chains of the molecular crystal not only are responsible for its structural conformation but also can be used for tuning the electronic and optical properties of these materials.

  2. 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

  3. 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...

  4. 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.

  5. 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

  6. Quantum dust magnetosonic waves with spin and exchange correlation effects

    Energy Technology Data Exchange (ETDEWEB)

    Maroof, R.; Qamar, A. [Department of Physics, University of Peshawar, Peshawar 25000 (Pakistan); Mushtaq, A. [Department of Physics, Abdul Wali Khan University, Mardan 23200 (Pakistan); National Center for Physics, Shahdra Valley Road, Islamabad 44000 (Pakistan)

    2016-01-15

    Dust magnetosonic waves are studied in degenerate dusty plasmas with spin and exchange correlation effects. Using the fluid equations of magnetoplasma with quantum corrections due to the Bohm potential, temperature degeneracy, spin magnetization energy, and exchange correlation, a generalized dispersion relation is derived. Spin effects are incorporated via spin force and macroscopic spin magnetization current. The exchange-correlation potentials are used, based on the adiabatic local-density approximation, and can be described as a function of the electron density. For three different values of angle, the dispersion relation is reduced to three different modes under the low frequency magnetohydrodynamic assumptions. It is found that the effects of quantum corrections in the presence of dust concentration significantly modify the dispersive properties of these modes. The results are useful for understanding numerous collective phenomena in quantum plasmas, such as those in compact astrophysical objects (e.g., the cores of white dwarf stars and giant planets) and in plasma-assisted nanotechnology (e.g., quantum diodes, quantum free-electron lasers, etc.)

  7. Quantum dust magnetosonic waves with spin and exchange correlation effects

    Science.gov (United States)

    Maroof, R.; Mushtaq, A.; Qamar, A.

    2016-01-01

    Dust magnetosonic waves are studied in degenerate dusty plasmas with spin and exchange correlation effects. Using the fluid equations of magnetoplasma with quantum corrections due to the Bohm potential, temperature degeneracy, spin magnetization energy, and exchange correlation, a generalized dispersion relation is derived. Spin effects are incorporated via spin force and macroscopic spin magnetization current. The exchange-correlation potentials are used, based on the adiabatic local-density approximation, and can be described as a function of the electron density. For three different values of angle, the dispersion relation is reduced to three different modes under the low frequency magnetohydrodynamic assumptions. It is found that the effects of quantum corrections in the presence of dust concentration significantly modify the dispersive properties of these modes. The results are useful for understanding numerous collective phenomena in quantum plasmas, such as those in compact astrophysical objects (e.g., the cores of white dwarf stars and giant planets) and in plasma-assisted nanotechnology (e.g., quantum diodes, quantum free-electron lasers, etc.).

  8. Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

    International Nuclear Information System (INIS)

    Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

    2003-01-01

    We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse

  9. Exact time-dependent exchange-correlation potentials for strong-field electron dynamics

    International Nuclear Information System (INIS)

    Lein, Manfred; Kuemmel, Stephan

    2005-01-01

    By solving the time-dependent Schroedinger equation and inverting the time-dependent Kohn-Sham scheme we obtain the exact time-dependent exchange-correlation potential of density-functional theory for the strong-field dynamics of a correlated system. We demonstrate that essential features of the exact exchange-correlation potential can be related to derivative discontinuities in stationary density-functional theory. Incorporating the discontinuity in a time-dependent density-functional calculation greatly improves the description of the ionization process

  10. 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.

  11. 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

  12. 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.

  13. 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 ...

  14. Exact exchange-correlation potentials of singlet two-electron systems

    Science.gov (United States)

    Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

    2017-10-01

    We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

  15. 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

  16. Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.

    Science.gov (United States)

    Kohut, Sviataslau V; Staroverov, Viktor N

    2013-10-28

    The exchange-correlation potential of Kohn-Sham density-functional theory, vXC(r), can be thought of as an electrostatic potential produced by the static charge distribution qXC(r) = -(1∕4π)∇(2)vXC(r). The total exchange-correlation charge, QXC = ∫qXC(r) dr, determines the rate of the asymptotic decay of vXC(r). If QXC ≠ 0, the potential falls off as QXC∕r; if QXC = 0, the decay is faster than coulombic. According to this rule, exchange-correlation potentials derived from standard generalized gradient approximations (GGAs) should have QXC = 0, but accurate numerical calculations give QXC ≠ 0. We resolve this paradox by showing that the charge density qXC(r) associated with every GGA consists of two types of contributions: a continuous distribution and point charges arising from the singularities of vXC(r) at each nucleus. Numerical integration of qXC(r) accounts for the continuous charge but misses the point charges. When the point-charge contributions are included, one obtains the correct QXC value. These findings provide an important caveat for attempts to devise asymptotically correct Kohn-Sham potentials by modeling the distribution qXC(r).

  17. Role of nonlocal exchange correlation in activated adsorption

    DEFF Research Database (Denmark)

    Hammer, Bjørk; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    1993-01-01

    The barrier for dissociative adsorption of H-2 on Al(110) has been calculated within the generalized gradient approximation. A pronounced increase of the barrier height is found compared with what is calculated in the local density approximation (LDA). The apparent LDA underestimation...... of the barrier height is shown to be intimately linked with the LDA underbinding of core electrons and we suggest it to be a general phenomenon not limited to the particular nonlocal exchange-correlation approximation used or the particular system studied....

  18. Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes

    Science.gov (United States)

    Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.

    2017-12-01

    We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.

  19. Plasmon dispersion and dynamic exchange-correlation potential from two-pair excitations in degenerate plasmas

    International Nuclear Information System (INIS)

    Boehm, H.M.; Conti, S.; Tosi, M.P.

    1995-11-01

    Electron energy loss experiments have shown a rapid softening of the bulk plasmon dispersion across the series of the alkali metals. Motivated by these observations, we reconsider the evaluation of the dynamic, long-wavelength exchange-correlation potential f xc (ω) in the electron fluid, which is of interest for applications in time-dependent density functional theory. The value of Re[f xc (ω pl )] at the plasma frequency ω pl determines the exchange-correlation contribution to the leading plasmon dispersion coefficient in the homogeneous electron fluid. Whereas an interpolation scheme originally proposed by Gross and Kohn assumes a monotonic increase of Re[f xc (ω) - f xc (0)] across the plasma frequency, we examine the possibility of strongly non-monotonic behaviour arising from a resonance process between plasmons and two-pair excitations. This process is evaluated with the help of sum rules and selfconsistency requirements with a single-pole approximation of the dielectric function. The cases of a fermion plasma and of a boson plasma are treated in parallel and the reliability of the results for the fermion plasma at low coupling is tested by calculations within a random phase approximation for the dielectric function. In all cases it is found that the resonance process accumulates oscillator strength in the neighbourhood of 2ω pl , thus decreasing the value of Re[f xc (ω pl )] below the static value f xc (0) fixed by the compressibility sum rule. Although this lowering does not suffice to account by itself for the measured plasmon dispersion coefficient in the low-density alkali metals, our results provide useful input for combined band-structure and exchange-correlation calculations. (author). 40 refs, 9 figs, 2 tabs

  20. Elliptically polarized electromagnetic waves in a magnetized quantum electron-positron plasma with effects of exchange-correlation

    Energy Technology Data Exchange (ETDEWEB)

    Shahmansouri, M., E-mail: mshmansouri@gmail.com [Department of Physics, Faculty of Science, Arak University, Arak 38156-8 8349 (Iran, Islamic Republic of); Misra, A. P., E-mail: apmisra@visva-bharati.ac.in, E-mail: apmisra@gmail.com [Department of Mathematics, Siksha Bhavana, Visva-Bharati University, Santiniketan 731 235, West Bengal (India)

    2016-07-15

    The dispersion properties of elliptically polarized electromagnetic waves in a magnetized electron-positron-pair (EP-pair) plasma are studied with the effects of particle dispersion associated with the Bohm potential, the Fermi degenerate pressure, and the exchange-correlation force. Two possible modes of the extraordinary or X wave, modified by these quantum effects, are identified and their propagation characteristics are investigated numerically. It is shown that the upper-hybrid frequency and the cutoff and resonance frequencies are no longer constants but are dispersive due to these quantum effects. It is found that the particle dispersion and the exchange-correlation force can have different dominating roles on each other depending on whether the X waves are of short or long wavelengths (in comparison with the Fermi Debye length). The present investigation should be useful for understanding the collective behaviors of EP plasma oscillations and the propagation of extraordinary waves in magnetized dense EP-pair plasmas.

  1. Kohn–Sham exchange-correlation potentials from second-order reduced density matrices

    Energy Technology Data Exchange (ETDEWEB)

    Cuevas-Saavedra, Rogelio; Staroverov, Viktor N., E-mail: vstarove@uwo.ca [Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7 (Canada); Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada)

    2015-12-28

    We describe a practical algorithm for constructing the Kohn–Sham exchange-correlation potential corresponding to a given second-order reduced density matrix. Unlike conventional Kohn–Sham inversion methods in which such potentials are extracted from ground-state electron densities, the proposed technique delivers unambiguous results in finite basis sets. The approach can also be used to separate approximately the exchange and correlation potentials for a many-electron system for which the reduced density matrix is known. The algorithm is implemented for configuration-interaction wave functions and its performance is illustrated with numerical examples.

  2. Oscillatory wake potential with exchange-correlation in plasmas

    Science.gov (United States)

    Khan, Arroj A.; Zeba, I.; Jamil, M.; Asif, M.

    2017-12-01

    The oscillatory wake potential of a moving test charge is studied in quantum dusty plasmas. The plasma system consisting of electrons, ions and negatively charged dust species is embedded in an ambient magnetic field. The modified equation of dispersion is derived using a Quantum Hydrodynamic Model for magnetized plasmas. The quantum effects are inculcated through Fermi degenerate pressure, the tunneling effect and exchange-correlation effects. The study of oscillatory wake is important to know the existence of silence zones in space and astrophysical objects as well as for crystal formation. The graphical description of the potential depicts the significance of the exchange and correlation effects arising through spin and other variables on the wake potential.

  3. Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

    Science.gov (United States)

    Sharpe, Daniel J; Levy, Mel; Tozer, David J

    2018-02-13

    Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential, which must be approximated. In the present study, density scaling homogeneity considerations are used to facilitate DEKS calculations on a series of atoms and molecules, leading to three nonlocal approximations to the shifted potential. The first two rely on preliminary Kohn-Sham calculations using a standard generalized gradient approximation (GGA) exchange-correlation functional and the results illustrate the benefit of describing the dominant Hartree component of the shift exactly. A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

  4. 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.

  5. 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

  6. Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

    Science.gov (United States)

    Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

    2018-01-01

    LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

  7. Directly patching high-level exchange-correlation potential based on fully determined optimized effective potentials

    Science.gov (United States)

    Huang, Chen; Chi, Yu-Chieh

    2017-12-01

    The key element in Kohn-Sham (KS) density functional theory is the exchange-correlation (XC) potential. We recently proposed the exchange-correlation potential patching (XCPP) method with the aim of directly constructing high-level XC potential in a large system by patching the locally computed, high-level XC potentials throughout the system. In this work, we investigate the patching of the exact exchange (EXX) and the random phase approximation (RPA) correlation potentials. A major challenge of XCPP is that a cluster's XC potential, obtained by solving the optimized effective potential equation, is only determined up to an unknown constant. Without fully determining the clusters' XC potentials, the patched system's XC potential is "uneven" in the real space and may cause non-physical results. Here, we developed a simple method to determine this unknown constant. The performance of XCPP-RPA is investigated on three one-dimensional systems: H20, H10Li8, and the stretching of the H19-H bond. We investigated two definitions of EXX: (i) the definition based on the adiabatic connection and fluctuation dissipation theorem (ACFDT) and (ii) the Hartree-Fock (HF) definition. With ACFDT-type EXX, effective error cancellations were observed between the patched EXX and the patched RPA correlation potentials. Such error cancellations were absent for the HF-type EXX, which was attributed to the fact that for systems with fractional occupation numbers, the integral of the HF-type EXX hole is not -1. The KS spectra and band gaps from XCPP agree reasonably well with the benchmarks as we make the clusters large.

  8. Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory.

    Science.gov (United States)

    Haiduke, Roberto Luiz A; Bartlett, Rodney J

    2018-05-14

    Some of the exact conditions provided by the correlated orbital theory are employed to propose new non-empirical parameterizations for exchange-correlation functionals from Density Functional Theory (DFT). This reparameterization process is based on range-separated functionals with 100% exact exchange for long-range interelectronic interactions. The functionals developed here, CAM-QTP-02 and LC-QTP, show mitigated self-interaction error, correctly predict vertical ionization potentials as the negative of eigenvalues for occupied orbitals, and provide nice excitation energies, even for challenging charge-transfer excited states. Moreover, some improvements are observed for reaction barrier heights with respect to the other functionals belonging to the quantum theory project (QTP) family. Finally, the most important achievement of these new functionals is an excellent description of vertical electron affinities (EAs) of atoms and molecules as the negative of appropriate virtual orbital eigenvalues. In this case, the mean absolute deviations for EAs in molecules are smaller than 0.10 eV, showing that physical interpretation can indeed be ascribed to some unoccupied orbitals from DFT.

  9. Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory

    Science.gov (United States)

    Haiduke, Roberto Luiz A.; Bartlett, Rodney J.

    2018-05-01

    Some of the exact conditions provided by the correlated orbital theory are employed to propose new non-empirical parameterizations for exchange-correlation functionals from Density Functional Theory (DFT). This reparameterization process is based on range-separated functionals with 100% exact exchange for long-range interelectronic interactions. The functionals developed here, CAM-QTP-02 and LC-QTP, show mitigated self-interaction error, correctly predict vertical ionization potentials as the negative of eigenvalues for occupied orbitals, and provide nice excitation energies, even for challenging charge-transfer excited states. Moreover, some improvements are observed for reaction barrier heights with respect to the other functionals belonging to the quantum theory project (QTP) family. Finally, the most important achievement of these new functionals is an excellent description of vertical electron affinities (EAs) of atoms and molecules as the negative of appropriate virtual orbital eigenvalues. In this case, the mean absolute deviations for EAs in molecules are smaller than 0.10 eV, showing that physical interpretation can indeed be ascribed to some unoccupied orbitals from DFT.

  10. 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.

  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. 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.

  13. Importance of finite-temperature exchange correlation for warm dense matter calculations.

    Science.gov (United States)

    Karasiev, Valentin V; Calderín, Lázaro; Trickey, S B

    2016-06-01

    The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.076403] parametrized from restricted path-integral Monte Carlo data on the homogeneous electron gas (HEG) and the conventional Monte Carlo parametrization ground-state LDA XC [Perdew-Zunger (PZ)] functional evaluated with T-dependent densities. Both Kohn-Sham (KS) and orbital-free density-functional theories are used, depending upon computational resource demands. Compared to the PZ functional, the KSDT functional generally lowers the dc electrical conductivity of low-density Al, yielding improved agreement with experiment. The greatest lowering is about 15% for T=15 kK. Correspondingly, the KS band structure of low-density fcc Al from the KSDT functional exhibits a clear increase in interband separation above the Fermi level compared to the PZ bands. In some density-temperature regimes, the deuterium equations of state obtained from the two XC functionals exhibit pressure differences as large as 4% and a 6% range of differences. However, the hydrogen principal Hugoniot is insensitive to the explicit XC T dependence because of cancellation between the energy and pressure-volume work difference terms in the Rankine-Hugoniot equation. Finally, the temperature at which the HEG becomes unstable is T≥7200 K for the T-dependent XC, a result that the ground-state XC underestimates by about 1000 K.

  14. Exact exchange-correlation potential and approximate exchange potential in terms of density matrices

    International Nuclear Information System (INIS)

    Holas, A.; March, N.H.

    1995-01-01

    An exact expression in terms of density matrices (DM) is derived for δF[n]/δn(r), the functional derivative of the Hohenberg-Kohn functional. The derivation starts from the differential form of the virial theorem, obtained here for an electron system with arbitrary interactions, and leads to an expression taking the form of an integral over a path that can be chosen arbitrarily. After applying this approach to the equivalent system of noninteracting electrons (Slater-Kohn-Sham scheme) and combining the corresponding result with the previous one, an exact expression for the exchange-correlation potential v xc (r) is obtained which is analogous in character to that for δF[n]/δn(r), but involving, besides the interacting-system DMs, also the noninteracitng DMs. Equating the former DMs to the latter ones, we reduce the result for the exact v xc (r) to that for an approximate exchange-only potential v x (r). This leads naturally to the Harbola-Sahni exchange-only potential

  15. Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.

    2013-01-01

    is almost quantitatively reproduced in the ZORA and ECP calculations. In addition, the effect of the exchange-correlation functional and one-electron basis set was studied by employing the two generalized gradient approximation (GGA) functionals, BLYP and PBE, as well as their hybrid version B3LYP and PBE0...

  16. 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.

  17. Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations

    Science.gov (United States)

    Grabowski, Ireneusz; Lotrich, Victor

    2005-08-01

    A new approximate non-iterative procedure to obtain accurate correlation and exchange-correlation potentials of Kohn-Sham (KS) density functional theory (DFT) is presented. By carrying out only one step of the correlated optimized effective potential (OEP) iterations following the standard iterative exchange-only OEP, one can recover accurate correlation potentials corresponding to the orbital-dependent second-order many-body perturbation theory [MBPT(2)] energy functional that are hardly discernible from those obtained by the more expensive, fully iterative procedure. This new 'one-step' OEP-MBPT(2) algorithm reflects the non-iterative, perturbative algorithm of standard, canonical MBPT(2) of ab initio wave function theory, while it allows the correlation potentials to readjust and include the majority of the MBPT(2) correlation effect. It is also flexible in the treatment of exchange and the Hartree-Fock orbitals may be used in lieu of the exchange-only OEP orbitals, when the correlation or exchange-correlation potential is of interest.

  18. 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.

  19. A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

    International Nuclear Information System (INIS)

    Schmidt, Tobias; Kümmel, Stephan; Kraisler, Eli; Makmal, Adi; Kronik, Leeor

    2014-01-01

    We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional's parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest

  20. 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

  1. 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.

  2. Quadratic integrand double-hybrid made spin-component-scaled

    Energy Technology Data Exchange (ETDEWEB)

    Brémond, Éric, E-mail: eric.bremond@iit.it; Savarese, Marika [CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa (Italy); Sancho-García, Juan C.; Pérez-Jiménez, Ángel J. [Departamento de Química Física, Universidad de Alicante, E-03080 Alicante (Spain); Adamo, Carlo [CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa (Italy); Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris IRCP, F-75005 Paris (France); Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris (France)

    2016-03-28

    We propose two analytical expressions aiming to rationalize the spin-component-scaled (SCS) and spin-opposite-scaled (SOS) schemes for double-hybrid exchange-correlation density-functionals. Their performances are extensively tested within the framework of the nonempirical quadratic integrand double-hybrid (QIDH) model on energetic properties included into the very large GMTKN30 benchmark database, and on structural properties of semirigid medium-sized organic compounds. The SOS variant is revealed as a less computationally demanding alternative to reach the accuracy of the original QIDH model without losing any theoretical background.

  3. Shear Alfvén Wave with Quantum Exchange-Correlation Effects in Plasmas

    Science.gov (United States)

    Mir, Zahid; Jamil, M.; Rasheed, A.; Asif, M.

    2017-09-01

    The dust shear Alfvén wave is studied in three species dusty quantum plasmas. The quantum effects are incorporated through the Fermi degenerate pressure, tunneling potential, and in particular the exchange-correlation potential. The significance of exchange-correlation potential is pointed out by a graphical description of the dispersion relation, which shows that the exchange potential magnifies the phase speed. The low-frequency shear Alfvén wave is studied while considering many variables. The shear Alfvén wave gains higher phase speed at the range of small angles for the upper end of the wave vector spectrum. The increasing dust charge and the external magnetic field reflect the increasing tendency of phase speed. This study may explain many natural mechanisms associated with long wavelength radiations given in the summary.

  4. Impact of exchange-correlation effects on the IV characteristics of a molecular junction

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer

    2008-01-01

    The role of exchange-correlation effects in nonequilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born and GW approximations) on the Keldysh contour. It is demonst...... of dynamic correlations introduces quasiparticle (QP) scattering which in turn broadens the molecular resonances. The broadening increases strongly with bias and can have a large impact on the calculated IV characteristic....

  5. 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

  6. Prediction of the equilibrium structures and photomagnetic properties of the Prussian blue analogue RbMn[Fe(CN)(6)] by density functional theory

    NARCIS (Netherlands)

    Luzon, Javier; Castro, Miguel; Vertelman, Esther J.M.; Gengler, Régis Y.N.; van Koningsbruggen, Petra J.; Molodtsova, Olga; Knupfer, Martin; Rudolf, Petra; Loosdrecht, Paul H.M. van; Broer, Ria

    2008-01-01

    A periodic density functional theory method using the B3LYP hybrid exchange-correlation potential is applied to the Prussian blue analogue RbMn[Fe(CN)(6)] to evaluate the suitability of the method for studying, and predicting, the photomagnetic behavior of Prussian blue analogues and related

  7. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

    Energy Technology Data Exchange (ETDEWEB)

    Křístková, Anežka; Malkin, Vladimir G. [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Komorovsky, Stanislav; Repisky, Michal [Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø (Norway); Malkina, Olga L., E-mail: olga.malkin@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Department of Inorganic Chemistry, Comenius University, Bratislava (Slovakia)

    2015-03-21

    In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

  8. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

    International Nuclear Information System (INIS)

    Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.

    2015-01-01

    In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method

  9. 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.

  10. The effect of exchange-correlation on change and stability of crystal structure

    International Nuclear Information System (INIS)

    Yazdani, A.; Niazi, M.; Alimardan, V.

    2007-01-01

    Since exchange interaction energy has effect on band structure via polarization of spin of free electron, then can directly effects formation crystal structure. Therefore exchange-correlation is able to have an effect on determination of crystal structure or its change and stability. This energy is subject to fluctuation range of electrons between conduction band and valance band or density of electrons which due to increase the entropy of system, via Gibss Energy .We investigated these factors: 1) Size of ions 2) Density of States 3) Range of inter atomic and pair-potential.

  11. 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.

  12. Maximally localized Wannier functions in LaMnO3 within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites.

    Science.gov (United States)

    Franchini, C; Kováčik, R; Marsman, M; Murthy, S Sathyanarayana; He, J; Ederer, C; Kresse, G

    2012-06-13

    Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e(g) states of the prototypical Jahn-Teller magnetic perovskite LaMnO(3) at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without the additional on-site Hubbard U term, hybrid DFT and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e(g) tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise 'noninteracting' TB parameters and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.

  13. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.

    Science.gov (United States)

    van Aggelen, Helen; Yang, Yang; Yang, Weitao

    2014-05-14

    Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H2, and eliminates delocalization errors in H2(+) and other single-bond systems. It gives surprisingly good non-bonded interaction energies--competitive with the ph-RPA--with the correct R(-6) asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations.

  14. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

    International Nuclear Information System (INIS)

    Aggelen, Helen van; Yang, Yang; Yang, Weitao

    2014-01-01

    Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H 2 , and eliminates delocalization errors in H 2 + and other single-bond systems. It gives surprisingly good non-bonded interaction energies – competitive with the ph-RPA – with the correct R −6 asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations

  15. 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).

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. Magnetism, spin-lattice-orbital coupling and exchange-correlation energy in oxide heterostructures: Nickelate, titanate, and ruthenate

    Science.gov (United States)

    Han, Myung-Joon

    Many interesting physical phenomena and material characteristics in transition-metal oxides (TMO) come out of the intriguing interplay between charge, spin, orbital, and lattice degrees of freedom. In the thin film and/or heterointerface form of TMO, this feature can be controlled and thus be utilized. Simultaneously, however, its detailed characteristic is more difficult to be identified experimentally. For this reason, the first-principles-based approach has been playing an important role in this field of research. In this talk, I will try to give an overview of current status of first-principles methodologies especially for the magnetism in the correlated oxide heterostructures or thin films. Nickelate, titanate, and ruthenate will be taken as representative examples to demonstrate the powerfulness of and the challenges to the current methodologies On the one hand, first-principles calculation provides the useful information, understanding and prediction which can hardly be obtained from other theoretical and experimental techniques. Nickelate-manganite superlattices (LaNiO3/LaMnO3 and LaNiO3/CaMnO3) are taken as examples. In this interface, the charge transfer can induce the ferromagnetism and it can be controlled by changing the stacking sequence and number of layers. The exchange-correlation (XC) functional dependence seems to give only quantitatively different answers in this case. On the other hand, for the other issues such as orbital polarization/order coupled with spin order, the limitation of current methodology can be critical. This point will be discussed with the case of tatinate superlattice (LaTiO3/LaAlO3) . For ruthenates (SrRuO3\\ and Sr2RuO4) , we found that the probably more fundamental issue could be involved. The unusually strong dependence on the XC functional parametrization is found to give a qualitatively different conclusion for the experimentally relevant parameter regions. This work was supported by National Research Foundation of

  9. Spin-Density Functionals from Current-Density Functional Theory and Vice Versa: A Road towards New Approximations

    International Nuclear Information System (INIS)

    Capelle, K.; Gross, E.

    1997-01-01

    It is shown that the exchange-correlation functional of spin-density functional theory is identical, on a certain set of densities, with the exchange-correlation functional of current-density functional theory. This rigorous connection is used to construct new approximations of the exchange-correlation functionals. These include a conceptually new generalized-gradient spin-density functional and a nonlocal current-density functional. copyright 1997 The American Physical Society

  10. 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.

  11. 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.

  12. Mesoporous silica nanotubes hybrid membranes for functional nanofiltration

    International Nuclear Information System (INIS)

    El-Safty, Sherif A; Shahat, Ahmed; Mekawy, Moataz; Nguyen, Hoa; Warkocki, Wojciech; Ohnuma, Masato

    2010-01-01

    The development of nanofiltration systems would greatly assist in the production of well-defined particles and biomolecules with unique properties. We report a direct, simple synthesis of hexagonal silica nanotubes (NTs), which vertically aligned inside anodic alumina membranes (AAM) by means of a direct templating method of microemulsion phases with cationic surfactants. The direct approach was used as soft templates for predicting ordered assemblies of surfactant/silica composites through strong interactions within AAM pockets. Thus, densely packed NTs were successfully formed in the entirety of the AAM channels. These silica NTs were coated with layers of organic moieties to create a powerful technique for the ultrafine filtration. The resulting modified-silica NTs were chemically robust and showed affinity toward the transport of small molecular particles. The rigid silica NTs inside AAM channels had a pore diameter of ≤ 4 nm and were used as ultrafine filtration systems for noble metal nanoparticles (NM NPs) and semiconductor nanocrystals (SC NCs) fabricated with a wide range of sizes (1.0-50 nm) and spherical/pyramidal morphologies. Moreover, the silica NTs hybrid membranes were also found to be suitable for separation of biomolecules such as cytochrome c (CytC). Importantly, this nanofilter design retains high nanofiltration efficiency of NM NPs, SC NCs and biomolecules after a number of reuse cycles. Such retention is crucial in industrial applications.

  13. 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.

  14. 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

  15. Self-Interaction Error in Density Functional Theory: An Appraisal.

    Science.gov (United States)

    Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

    2018-05-03

    Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

  16. 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.

  17. Hydroxyapatite-Functionalized Graphene: A New Hybrid Nanomaterial

    Directory of Open Access Journals (Sweden)

    C. Rodríguez-González

    2014-01-01

    Full Text Available Graphene oxide sheets (GO were functionalized with hydroxyapatite nanoparticles (nHAp through a simple and effective hydrothermal treatment and a novel physicochemical process. Microstructure and crystallinity were investigated by Fourier transform infrared spectroscopy (FT-IR, Raman spectroscopy, X-ray diffraction (XRD, ultraviolet-visible (UV-Vis absorption spectroscopy, and thermogravimetric analysis (TGA. Transmission electron microscopy (TEM and scanning electron microscopy (SEM were performed to characterize the morphology of the functionalized material. The resulting novel materials combine the biocompatibility of the nHAp with the strength and physical properties of the graphene.

  18. A hybrid fuzzy MCDM approach to maintenance Quality Function Deployment

    Directory of Open Access Journals (Sweden)

    Davy George Valavi

    2015-01-01

    Full Text Available Maintenance Quality Function Deployment (MQFD is a model, which enhances the synergic power of Quality Function Deployment (QFD and Total Productive Maintenance (TPM. One of the crucial and important steps during the implementation of MQFD is the determination of the importance or weightages of the critical factors (CF and sub factors (SF. The CFs and SFs have to be compared precisely for the successful implementation of MQFD. The crisp pair-wise comparison in the conventional Analytical Hierarchy Process (AHP may be insufficient to determine the degree of weightage of CFs and SFs where vagueness and uncetainties are associated. In this paper, a modification of AHP based MQFD by incorporating fuzzy operations is proposed, which can improve the accuracy of determination of the weightages. A case study showing the applicability of this method is illustrated in this paper.

  19. Hybrid functional microfibers for textile electronics and biosensors

    Science.gov (United States)

    Nanda Sahoo, Bichitra; Choi, Byungwoo; Seo, Jungmok; Lee, Taeyoon

    2018-01-01

    Fibers are low-cost substrates that are abundantly used in our daily lives. This review highlights recent advances in the fabrication and application of multifunctional fibers to achieve fibers with unique functions for specific applications ranging from textile electronics to biomedical applications. By incorporating various nanomaterials such as carbon nanomaterials, metallic nanomaterials, and hydrogel-based biomaterials, the functions of fibers can be precisely engineered. This review also highlights the performance of the functional fibers and electronic materials incorporated with textiles and demonstrates their practical application in pressure/tensile sensors, chemical/biosensors, and drug delivery. Textile technologies in which fibers containing biological factors and cells are formed and assembled into constructions with biomimetic properties have attracted substantial attention in the field of tissue engineering. We also discuss the current limitations of functional textile-based devices and their prospects for use in various future applications. Project supported by the Priority Research Centers Program (No. 2012-0006689) through the National Research Foundation (NRF) of Korea funded by the Ministry of Education, Science and Technology (MEST) and the R&D program of MOTIE/KEIT [10064081, Development of fiber-based flexible multimodal pressure sensor and algorithm for gesture/posture-recognizable wearable devices]. We gratefully acknowledge partial support from the National Research Foundation of Korea (No. NRF-2017K2A9A2A06013377, NRF-2017M3A7B4049466) and the Yonsei University Future-leading Research Initiative and Implantable artificial electronic skin for an ubiquitous healthcare system of 2016-12-0050. This work is also supported by KIST Project (Nos. 2E26900, 2E27630). Dr. Seo was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (No. 2016R1A6A3A03006491).

  20. Hydroxyapatite-Functionalized Graphene: A New Hybrid Nanomaterial

    OpenAIRE

    Rodríguez-González, C.; Cid-Luna, H. E.; Salas, P.; Castaño, V. M.

    2014-01-01

    Graphene oxide sheets (GO) were functionalized with hydroxyapatite nanoparticles (nHAp) through a simple and effective hydrothermal treatment and a novel physicochemical process. Microstructure and crystallinity were investigated by Fourier transform infrared spectroscopy (FT-IR), Raman spectroscopy, X-ray diffraction (XRD), ultraviolet-visible (UV-Vis) absorption spectroscopy, and thermogravimetric analysis (TGA). Transmission electron microscopy (TEM) and scanning electron microscopy (SEM) ...

  1. A hybrid method for the parallel computation of Green's functions

    International Nuclear Information System (INIS)

    Petersen, Dan Erik; Li Song; Stokbro, Kurt; Sorensen, Hans Henrik B.; Hansen, Per Christian; Skelboe, Stig; Darve, Eric

    2009-01-01

    Quantum transport models for nanodevices using the non-equilibrium Green's function method require the repeated calculation of the block tridiagonal part of the Green's and lesser Green's function matrices. This problem is related to the calculation of the inverse of a sparse matrix. Because of the large number of times this calculation needs to be performed, this is computationally very expensive even on supercomputers. The classical approach is based on recurrence formulas which cannot be efficiently parallelized. This practically prevents the solution of large problems with hundreds of thousands of atoms. We propose new recurrences for a general class of sparse matrices to calculate Green's and lesser Green's function matrices which extend formulas derived by Takahashi and others. We show that these recurrences may lead to a dramatically reduced computational cost because they only require computing a small number of entries of the inverse matrix. Then, we propose a parallelization strategy for block tridiagonal matrices which involves a combination of Schur complement calculations and cyclic reduction. It achieves good scalability even on problems of modest size.

  2. 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.

  3. 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.

  4. 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.

  5. 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}.

  6. A hybrid method for the parallel computation of Green's functions

    DEFF Research Database (Denmark)

    Petersen, Dan Erik; Li, Song; Stokbro, Kurt

    2009-01-01

    of the large number of times this calculation needs to be performed, this is computationally very expensive even on supercomputers. The classical approach is based on recurrence formulas which cannot be efficiently parallelized. This practically prevents the solution of large problems with hundreds...... of thousands of atoms. We propose new recurrences for a general class of sparse matrices to calculate Green's and lesser Green's function matrices which extend formulas derived by Takahashi and others. We show that these recurrences may lead to a dramatically reduced computational cost because they only...... require computing a small number of entries of the inverse matrix. Then. we propose a parallelization strategy for block tridiagonal matrices which involves a combination of Schur complement calculations and cyclic reduction. It achieves good scalability even on problems of modest size....

  7. 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.

  8. 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.

  9. 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.

  10. Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

    DEFF Research Database (Denmark)

    Kelkkanen, Kari André; Lundqvist, Bengt; Nørskov, Jens Kehlet

    2009-01-01

    A recent extensive study has investigated how various exchange-correlation (XC) functionals treat hydrogen bonds in water hexamers and has shown traditional generalized gradient approximation and hybrid functionals used in density-functional (DF) theory to give the wrong dissociation-energy trend...... of low-lying isomers and van der Waals (vdW) dispersion forces to give key contributions to the dissociation energy. The question raised whether functionals that incorporate vdW forces implicitly into the XC functional predict the correct lowest-energy structure for the water hexamer and yield accurate...

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. Electron–hole two-stream instability in a quantum semiconductor plasma with exchange-correlation effects

    International Nuclear Information System (INIS)

    Zeba, I.; Yahia, M.E.; Shukla, P.K.; Moslem, W.M.

    2012-01-01

    The electron–hole two-stream instability in a quantum semiconductor plasma has been studied including electrons and holes quantum recoil effects, exchange-correlation potentials, and degenerate pressures of the plasma species. Typical values of GaAs and GaSb semiconductors are used to estimate the growth rate of the two-stream instability. The effects of electron– and hole–phonon collision, quantum recoil effects, the streaming velocities, and the corresponding threshold on the growth rate are investigated numerically. Considering the phonon susceptibility allows the acoustic mode to exist and the collisional instability arises in combination with drift of the holes. -- Highlights: ► Electron–hole two stream instability in quantum plasmas is presented. ► Typical values of GaAs and GaSb semiconductors are used to estimate the growth rate. ► The streaming velocities and the corresponding threshold on the growth rate are investigated numerically.

  1. 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

  2. Hybrid-DFT  +  V w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide.

    Science.gov (United States)

    Ivády, Viktor; Gali, Adam; Abrikosov, Igor A

    2017-11-15

    Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT  +  V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT  +  V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA  +  U, and therefore allowing for a demonstration of the advantages of the proposed scheme.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Exchange-correlation energy in the orbital occupancy method: electronic structure of organic molecules

    International Nuclear Information System (INIS)

    Oszwaldowski, R; Vazquez, H; Pou, P; Ortega, J; Perez, R; Flores, F

    2003-01-01

    A new DF-LCAO (density functional with local combination of atomic orbitals) method is used to calculate the electronic properties of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA), C 6 H 6 , CH 4 , and CO. The method, called the OO (orbital occupancy) method, is a DF-based theory, which uses the OOs instead of ρ(r) to calculate the exchange and correlation energies. In our calculations, we compare the OO method with the conventional local density approximation approach. Our results show that, using a minimal basis set, we obtain equilibrium bond lengths and binding energies for PTCDA, C 6 H 6 , and CH 4 which are respectively within 6, and 10-15% of the experimental values. We have also calculated the affinity and ionization levels, as well as the optical gap, for benzene and PTCDA and have found that a variant of Koopmans' theorem works well for these molecules. Using this theorem we calculate the Koopmans relaxation energies of the σ- and π-orbitals for PTCDA and have obtained this molecule's density of states which compares well with experimental evidence

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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

  5. 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

  6. 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)...

  7. 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...

  8. 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.

  9. 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.

  10. 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%.

  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. 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.

  13. 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.

  14. 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.

  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. 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.

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. 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.

  2. 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

  3. 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

  4. The Hybrid Aesthetic Functional (HAF) Appliance: A Less Visible Proposal for Functional Orthodontics

    Science.gov (United States)

    2013-01-01

    In modern orthodontics, aesthetics appear to have a decisive influence on orthodontic appliance preferences and acceptability. This paper reports the early application of a newly emerged functional device with enhanced aesthetics in a Class II treatment. Patient perspectives and technical considerations are discussed along with recommendations for further design development. It can be assumed that the use of thermoplastic material-based appliances may meet both the therapeutic and aesthetic demands of young age groups. PMID:23956884

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Molecular excited states from the SCAN functional

    Science.gov (United States)

    Tozer, David J.; Peach, Michael J. G.

    2018-06-01

    The performance of the strongly constrained and appropriately normed (SCAN) meta-generalised gradient approximation exchange-correlation functional is investigated for the calculation of time-dependent density-functional theory molecular excitation energies of local, charge-transfer and Rydberg character, together with the excited ? potential energy curve in H2. The SCAN results frequently resemble those obtained using a global hybrid functional, with either a standard or increased fraction of exact orbital exchange. For local excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginary triplet excitation energies for a number of cases. The Tamm-Dancoff approximation offers a simple approach to improve the situation, but the excitation energies are still significantly underestimated. Understanding the origin of these (near)-triplet instabilities may provide useful insight into future functional development.

  11. 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.)

  12. 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.

  13. 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.

  14. Energy expressions in density-functional theory using line integrals.

    NARCIS (Netherlands)

    van Leeuwen, R.; Baerends, E.J.

    1995-01-01

    In this paper we will address the question of how to obtain energies from functionals when only the functional derivative is given. It is shown that one can obtain explicit expressions for the exchange-correlation energy from approximate exchange-correlation potentials using line integrals along

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. A hybrid algorithm for selecting head-related transfer function based on similarity of anthropometric structures

    Science.gov (United States)

    Zeng, Xiang-Yang; Wang, Shu-Guang; Gao, Li-Ping

    2010-09-01

    As the basic data for virtual auditory technology, head-related transfer function (HRTF) has many applications in the areas of room acoustic modeling, spatial hearing and multimedia. How to individualize HRTF fast and effectively has become an opening problem at present. Based on the similarity and relativity of anthropometric structures, a hybrid HRTF customization algorithm, which has combined the method of principal component analysis (PCA), multiple linear regression (MLR) and database matching (DM), has been presented in this paper. The HRTFs selected by both the best match and the worst match have been applied into obtaining binaurally auralized sounds, which are then used for subjective listening experiments and the results are compared. For the area in the horizontal plane, the localization results have shown that the selection of HRTFs can enhance the localization accuracy and can also abate the problem of front-back confusion.

  20. 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)

  1. 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.

  2. 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

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. 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.

  8. 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)

  9. 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

  10. 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.

  11. 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

  12. 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.

  13. 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

  14. 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.

  15. 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.

  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. 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.

  18. Density functional theory in quantum chemistry

    CERN Document Server

    Tsuneda, Takao

    2014-01-01

    This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

  19. 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

  20. 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.

  1. 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

  2. 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.

  3. Local electric dipole moments for periodic systems via density functional theory embedding.

    Science.gov (United States)

    Luber, Sandra

    2014-12-21

    We describe a novel approach for the calculation of local electric dipole moments for periodic systems. Since the position operator is ill-defined in periodic systems, maximally localized Wannier functions based on the Berry-phase approach are usually employed for the evaluation of local contributions to the total electric dipole moment of the system. We propose an alternative approach: within a subsystem-density functional theory based embedding scheme, subset electric dipole moments are derived without any additional localization procedure, both for hybrid and non-hybrid exchange-correlation functionals. This opens the way to a computationally efficient evaluation of local electric dipole moments in (molecular) periodic systems as well as their rigorous splitting into atomic electric dipole moments. As examples, Infrared spectra of liquid ethylene carbonate and dimethyl carbonate are presented, which are commonly employed as solvents in Lithium ion batteries.

  4. 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.

  5. Hybrid ventilation - functional technology or an ism in architecture?; Hybrid ventilation - funksjonell teknologi eller en isme i arkitekturen?

    Energy Technology Data Exchange (ETDEWEB)

    Amdahl, Leif

    2003-07-01

    Hybrid ventilation is launched in bold full-scale tests at many places in Norway. The article asks if this is nostalgia, like a kind of back-to-nature thinking, or does it mean innovation and sustainability? So far the insight into this type of ventilation is rather modest, and only few of the actors in the sector can be said to master the theory behind it. The author has visited a recently completed building in Levanger and describes his impression. There are three equal ventilation systems in the building, each having its own intake tower and culvert system for air supply to the individual rooms. In spite of the low intake velocity, under special weather circumstances, snow drifts all the way on to the filters. The air supply to the various rooms takes place diffusely as displacement ventilation, but the positions of the inlet valves on the external walls are dangerously close to the working places, which may cause trouble for different furnishing. The supply- and exhaust fans are pressure controlled, which works well. Heat recovery is based on water/glycol and dimensioned for 50 per cent efficiency. As a preliminary conclusion, the author considers the system as one of more ways of achieving a good indoor environment without complaints. But he does not understand why this type of ducts yields cleaner and better air than ordinary steel sheet ducts.

  6. 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.

  7. 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.)

  8. 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

  9. Hybrid image and blood sampling input function for quantification of small animal dynamic PET data

    International Nuclear Information System (INIS)

    Shoghi, Kooresh I.; Welch, Michael J.

    2007-01-01

    We describe and validate a hybrid image and blood sampling (HIBS) method to derive the input function for quantification of microPET mice data. The HIBS algorithm derives the peak of the input function from the image, which is corrected for recovery, while the tail is derived from 5 to 6 optimally placed blood sampling points. A Bezier interpolation algorithm is used to link the rightmost image peak data point to the leftmost blood sampling point. To assess the performance of HIBS, 4 mice underwent 60-min microPET imaging sessions following a 0.40-0.50-mCi bolus administration of 18 FDG. In total, 21 blood samples (blood-sampled plasma time-activity curve, bsPTAC) were obtained throughout the imaging session to compare against the proposed HIBS method. MicroPET images were reconstructed using filtered back projection with a zoom of 2.75 on the heart. Volumetric regions of interest (ROIs) were composed by drawing circular ROIs 3 pixels in diameter on 3-4 transverse planes of the left ventricle. Performance was characterized by kinetic simulations in terms of bias in parameter estimates when bsPTAC and HIBS are used as input functions. The peak of the bsPTAC curve was distorted in comparison to the HIBS-derived curve due to temporal limitations and delay in blood sampling, which affected the rates of bidirectional exchange between plasma and tissue. The results highlight limitations in using bsPTAC. The HIBS method, however, yields consistent results, and thus, is a substitute for bsPTAC

  10. MeMo: a hybrid SQL/XML approach to metabolomic data management for functional genomics

    Directory of Open Access Journals (Sweden)

    Hardy Nigel

    2006-06-01

    Full Text Available Abstract Background The genome sequencing projects have shown our limited knowledge regarding gene function, e.g. S. cerevisiae has 5–6,000 genes of which nearly 1,000 have an uncertain function. Their gross influence on the behaviour of the cell can be observed using large-scale metabolomic studies. The metabolomic data produced need to be structured and annotated in a machine-usable form to facilitate the exploration of the hidden links between the genes and their functions. Description MeMo is a formal model for representing metabolomic data and the associated metadata. Two predominant platforms (SQL and XML are used to encode the model. MeMo has been implemented as a relational database using a hybrid approach combining the advantages of the two technologies. It represents a practical solution for handling the sheer volume and complexity of the metabolomic data effectively and efficiently. The MeMo model and the associated software are available at http://dbkgroup.org/memo/. Conclusion The maturity of relational database technology is used to support efficient data processing. The scalability and self-descriptiveness of XML are used to simplify the relational schema and facilitate the extensibility of the model necessitated by the creation of new experimental techniques. Special consideration is given to data integration issues as part of the systems biology agenda. MeMo has been physically integrated and cross-linked to related metabolomic and genomic databases. Semantic integration with other relevant databases has been supported through ontological annotation. Compatibility with other data formats is supported by automatic conversion.

  11. Polyglycerol-functionalized nanodiamond as a platform for gene delivery: Derivatization, characterization, and hybridization with DNA

    Directory of Open Access Journals (Sweden)

    Li Zhao

    2014-03-01

    Full Text Available A gene vector consisting of nanodiamond, polyglycerol, and basic polypeptide (ND-PG-BPP has been designed, synthesized, and characterized. The ND-PG-BPP was synthesized by PG functionalization of ND through ring-opening polymerization of glycidol on the ND surface, multistep organic transformations (–OH → –OTs (tosylate → –N3 in the PG layer, and click conjugation of the basic polypeptides (Arg8, Lys8 or His8 terminated with propargyl glycine. The ND-PG-BPP exhibited good dispersibility in water (>1.0 mg/mL and positive zeta potential ranging from +14.2 mV to +44.1 mV at neutral pH in Milli-Q water. It was confirmed by gel retardation assay that ND-PG-Arg8 and ND-PG-Lys8 with higher zeta potential hybridized with plasmid DNA (pDNA through electrostatic attraction, making them promising as nonviral vectors for gene delivery.

  12. Polyglycerol-functionalized nanodiamond as a platform for gene delivery: Derivatization, characterization, and hybridization with DNA

    Science.gov (United States)

    Zhao, Li; Nakae, Yuki; Qin, Hongmei; Ito, Tadamasa; Kimura, Takahide; Kojima, Hideto; Chan, Lawrence

    2014-01-01

    Summary A gene vector consisting of nanodiamond, polyglycerol, and basic polypeptide (ND-PG-BPP) has been designed, synthesized, and characterized. The ND-PG-BPP was synthesized by PG functionalization of ND through ring-opening polymerization of glycidol on the ND surface, multistep organic transformations (–OH → –OTs (tosylate) → –N3) in the PG layer, and click conjugation of the basic polypeptides (Arg8, Lys8 or His8) terminated with propargyl glycine. The ND-PG-BPP exhibited good dispersibility in water (>1.0 mg/mL) and positive zeta potential ranging from +14.2 mV to +44.1 mV at neutral pH in Milli-Q water. It was confirmed by gel retardation assay that ND-PG-Arg8 and ND-PG-Lys8 with higher zeta potential hybridized with plasmid DNA (pDNA) through electrostatic attraction, making them promising as nonviral vectors for gene delivery. PMID:24778723

  13. Wave-Particle Interactions Associated with Nongyrotropic Distribution Functions: A Hybrid Simulation Study

    Science.gov (United States)

    Convery, P. D.; Schriver, D.; Ashour-Abdalla, M.; Richard, R. L.

    2002-01-01

    Nongyrotropic plasma distribution functions can be formed in regions of space where guiding center motion breaks down as a result of strongly curved and weak ambient magnetic fields. Such are the conditions near the current sheet in the Earth's middle and distant magnetotail, where observations of nongyrotropic ion distributions have been made. Here a systematic parameter study of nongyrotropic proton distributions using electromagnetic hybrid simulations is made. We model the observed nongyrotropic distributions by removing a number of arc length segments from a cold ring distribution and find significant differences with the results of simulations that initially have a gyrotropic ring distribution. Model nongyrotropic distributions with initially small perpendicular thermalization produce growing fluctuations that diffuse the ions into a stable Maxwellian-like distribution within a few proton gyro periods. The growing waves produced by nongyrotropic distributions are similar to the electromagnetic proton cyclotron waves produced by a gyrotropic proton ring distribution in that they propagate parallel to the background magnetic field and occur at frequencies on the order of the proton gyrofrequency, The maximum energy of the fluctuating magnetic field increases as the initial proton distribution is made more nongyrotropic, that is, more highly bunched in perpendicular velocity space. This increase can be as much as twice the energy produced in the gyrotropic case.

  14. 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.

  15. Tunable fabrication of hierarchical hybrids via the incorporation of poly(dopamine) functional interlayer

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Ting; Zhao, Xin; Zhang, Junxian; Dong, Jie; Zhang, Qinghua, E-mail: qhzhang@dhu.edu.cn

    2016-04-30

    Highlights: • PS/PDA with well-defined core/shell structures was prepared in aqueous solution. • Au NPs were coated on PS/PDA by in-situ reduction and self-assembly approach. • PS/PDA/Au had homogeneous and dense Au coatings with different shape. • Hierarchical spheres exhibited a well-defined core/shell structure maintaining the spherical morphology. - Abstract: Two kinds of ternary hybrids were prepared by anchoring different shapes and loadings of Au nanoparticles (NPs) on poly(dopamine) (PDA) functionalized polystyrene (PS) microspheres with two different strategies, i.e., in situ reduction and self-assembly approach. PDA coatings were firstly introduced to functionalize the hydrophobic PS surface with sufficient amino and hydroxyl groups, which enhanced the interaction between Au NPs and the polymer spheres. Thus, Au NPs could be easily immobilized onto the surface of the PDA/PS microspheres, and the hierarchical composite microspheres exhibited a well-defined core/shell structure without sacrificing the spherical PS morphology. PS/PDA/Au-R and PS/PDA/Au-A microspheres fabricated by in situ reduction and self-assembly approach showed different distinct Au nano-shell morphology with the corresponding optical, catalytic and electrochemical properties. Field emission scanning electron microscopy and transmission electronic microscopy verified these hierarchical structures with the ultrathin PDA film incorporating between the inner PS core and the outer Au NPs shell. X-ray diffraction and X-ray photoelectron spectroscopy confirmed the presence of PDA and Au layer on the surface of the composite particles. These green and facile methods with mild experimental conditions can extend to fabricate other polymer or inorganic substrates coated by various noble metals.

  16. 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.

  17. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

    Energy Technology Data Exchange (ETDEWEB)

    Ambrosio, Francesco, E-mail: Francesco.Ambrosio@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo [Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

    2015-12-28

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band

  18. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

    Science.gov (United States)

    Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

    2015-12-01

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall

  19. Exchange correlation effects on plasmons and on charge-density wave instability in narrow-band quasi-one-dimensional metals

    International Nuclear Information System (INIS)

    Nobile, A.; Tosatti, E.

    1979-05-01

    The coexistence of tight-binding and exchange-correlation effects inside each chain of a model quasi-one-dimensional metal, on both plasmon and charge density wave properties have been studied. The results, while in qualitative agreement with other treatments of the problem at long wavelengths, indicate a strong tendency for plasmons to turn into excitons at larger momenta, and to exhibit an ''excitonic'' charge-density wave instability at k approximately 2ksub(F). The nature of the plasmon branches and of the excitonic charge distortion is examined. Relevance to existing quasi-one-dimensional materials is also discussed. (author)

  20. 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.

  1. 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.

  2. 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.

  3. 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...

  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. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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)

  12. 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)

  13. 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

  14. A functional hybrid memristor crossbar-array/CMOS system for data storage and neuromorphic applications.

    Science.gov (United States)

    Kim, Kuk-Hwan; Gaba, Siddharth; Wheeler, Dana; Cruz-Albrecht, Jose M; Hussain, Tahir; Srinivasa, Narayan; Lu, Wei

    2012-01-11

    Crossbar arrays based on two-terminal resistive switches have been proposed as a leading candidate for future memory and logic applications. Here we demonstrate a high-density, fully operational hybrid crossbar/CMOS system composed of a transistor- and diode-less memristor crossbar array vertically integrated on top of a CMOS chip by taking advantage of the intrinsic nonlinear characteristics of the memristor element. The hybrid crossbar/CMOS system can reliably store complex binary and multilevel 1600 pixel bitmap images using a new programming scheme. © 2011 American Chemical Society

  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. 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.

  17. 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.

  18. Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes

    NARCIS (Netherlands)

    Malet, F.; Mirtschink, A.P.; Cremon, J. C.; Reimann, S. M.; Gori Giorgi, P.

    2013-01-01

    We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to capture the features of the strongly correlated regime without

  19. 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.

  20. 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.

  1. 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.

  2. Functional simulations of power electronics components in series-hybrid machinery for the needs of OEM

    Energy Technology Data Exchange (ETDEWEB)

    Liukkonen, M.; Hentunen, A.; Kyyrae, J. (Department of Electrical Engineering, Helsinki University of Technology, Espoo (Finland)); Suomela, J. (Department of Automation and Systems, Helsinki University of Technology, Espoo (Finland))

    2008-07-01

    A method for rapid control prototyping of the series-hybrid transmission system is proposed in this paper. The rapid control prototyping needs simulation submodels from all system components in order to develop supervisory control software. The same simulation models can also be used to optimize the drive train. The target framework for the rapid control prototyping method is the original equipment manufacturer (OEM), where the objective is to build devices from subcontractor's components. The machinery industry, as a target group, uses high power ratings for the creation of motion, which leads to high voltage and current values used in the system. Therefore, prototyping is started with careful simulations. This paper also seeks to create a general idea about the structure of the series-hybrid power transmission and assists the start of the process for designing the supervisory control. (orig.)

  3. 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.

  4. Hybrid RPA-cluster model for the dipole strength function of sup(11)Li

    International Nuclear Information System (INIS)

    Teruya, N.; Bertulani, C.A.; Krewald, S.

    1990-09-01

    A hybrid RPA-cluster model is developed and applied to the calculation of the dipole response of sup(11)L1. A strong collective state at 1.81 MeV is found. Its width is predicted to be 4.0 MeV. The electromagnetic excitation cross section was found to be 700 mb for sup(11)L1 + sup(208)Pb (E = 800 MeV/n), close to the experimental result. (author)

  5. High Voltage Hybrid Electric Propulsion - Multilayered Functional Insulation System (MFIS) NASA-GRC

    Science.gov (United States)

    Lizcano, M.

    2017-01-01

    High power transmission cables pose a key challenge in future Hybrid Electric Propulsion Aircraft. The challenge arises in developing safe transmission lines that can withstand the unique environment found in aircraft while providing megawatts of power. High voltage AC, variable frequency cables do not currently exist and present particular electrical insulation challenges since electrical arcing and high heating are more prevalent at higher voltages and frequencies. Identifying and developing materials that maintain their dielectric properties at high voltage and frequencies is crucial.

  6. 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.

  7. 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.

  8. 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...

  9. 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.

  10. 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.

  11. 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.

  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. 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.

  14. Synthesis, characterization and functionalization of silicon nanoparticle based hybrid nanomaterials for photovoltaic and biological applications

    Science.gov (United States)

    Xu, Zejing

    Silicon nanoparticles are attractive candidates for biological, photovoltaic and energy storage applications due to their size dependent optoelectronic properties. These include tunable light emission, high brightness, and stability against photo-bleaching relative to organic dyes (see Chapter 1). The preparation and characterization of silicon nanoparticle based hybrid nanomaterials and their relevance to photovoltaic and biological applications are described. The surface-passivated silicon nanoparticles were produced in one step from the reactive high-energy ball milling (RHEBM) of silicon wafers with various organic ligands. The surface structure and optical properties of the passivated silicon nanoparticles were systematically characterized. Fast approaches for purifying and at the same time size separating the silicon nanoparticles using a gravity GPC column were developed. The hydrodynamic diameter and size distribution of these size-separated silicon nanoparticles were determined using GPC and Diffusion Ordered NMR Spectroscopy (DOSY) as fast, reliable alternative approaches to TEM. Water soluble silicon nanoparticles were synthesized by grafting PEG polymers onto functionalized silicon nanoparticles with distal alkyne or azide moieties. The surface-functionalized silicon nanoparticles were produced from the reactive high-energy ball milling (RHEBM) of silicon wafers with a mixture of either 5-chloro-1-pentyne in 1-pentyne or 1,7 octadiyne in 1-hexyne to afford air and water stable chloroalkyl or alkynyl terminated nanoparticles, respectively. Nanoparticles with the ω-chloroalkyl substituents were easily converted to ω-azidoalkyl groups through the reaction of the silicon nanoparticles with sodium azide in DMF. The azido terminated nanoparticles were then grafted with monoalkynyl-PEG polymers using a copper catalyzed alkyne-azide cycloaddition (CuAAC) reaction to afford core-shell silicon nanoparticles with a covalently attached PEG shell. Covalently

  15. 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.

  16. 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 ...

  17. 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.

  18. Bi-functional properties of Fe3O4@YPO4:Eu hybrid nanoparticles: hyperthermia application.

    Science.gov (United States)

    Prasad, A I; Parchur, A K; Juluri, R R; Jadhav, N; Pandey, B N; Ningthoujam, R S; Vatsa, R K

    2013-04-14

    Magnetic nanoparticles based hyperthermia therapy is a possible low cost and effective technique for killing cancer tissues in the human body. Fe3O4 and Fe3O4@YPO4:5Eu hybrid magnetic nanoparticles are prepared by co-precipitation method and their average particle sizes are found to be ∼10 and 25 nm, respectively. The particles are spherical, non-agglomerated and highly dispersible in water. The crystallinity of as-prepared YPO4:5Eu sample is more than Fe3O4@YPO4:5Eu hybrid magnetic nanoparticles. The chemical bonds interaction between Fe3O4 and YPO4:5Eu is confirmed through FeO-P. The magnetization of hybrid nanocomposite shows magnetization Ms = 11.1 emu g(-1) with zero coercivity (measured at 2 × 10(-4) Oe) at room temperature indicating superparamagnetic behaviour. They attain hyperthermia temperature (~42 °C) under AC magnetic field showing characteristic induction heating of the prepared nanohybrid and they will be potential material for biological application. Samples produce the red emission peaks at 618 nm and 695 nm, which are in range of biological window. The quantum yield of YPO4:5Eu sample is found to be 12%. Eu(3+) present on surface and core could be distinguished from luminescence decay study. Very high specific absorption rate up to 100 W g(-1) could be achieved. The intracellular uptake of nanocomposites is found in mouse fibrosarcoma (Wehi 164) tumor cells by Prussian blue staining.

  19. 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).

  20. 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.

  1. 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

  2. Evolution of elliptic and triangular flow as a function of beam energy in a hybrid model

    International Nuclear Information System (INIS)

    Auvinen, J; Petersen, H

    2014-01-01

    Elliptic flow has been one of the key observables for establishing the finding of the quark-gluon plasma (QGP) at the highest energies of Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC). As a sign of collectively behaving matter, one would expect the elliptic flow to decrease at lower beam energies, where the QGP is not produced. However, in the recent RHIC beam energy scan, it has been found that the inclusive charged hadron elliptic flow changes relatively little in magnitude in the energies between 7.7 and 39 GeV per nucleon-nucleon collision. We study the collision energy dependence of the elliptic and triangular flow utilizing a Boltzmann + hydrodynamics hybrid model. Such a hybrid model provides a natural framework for the transition from high collision energies, where the hydrodynamical description is essential, to smaller energies, where the hadron transport dominates. This approach is thus suitable to investigate the relative importance of these two mechanisms for the production of the collective flow at different values of beam energy. Extending the examined range down to 5 GeV per nucleon-nucleon collision allows also making predictions for the CBM experiment at FAIR.

  3. 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

  4. 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.

  5. 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.

  6. Requirements for construction of a functional hybrid complex of photosystem I and [NiFe]-hydrogenase.

    Science.gov (United States)

    Schwarze, Alexander; Kopczak, Marta J; Rögner, Matthias; Lenz, Oliver

    2010-04-01

    The development of cellular systems in which the enzyme hydrogenase is efficiently coupled to the oxygenic photosynthesis apparatus represents an attractive avenue to produce H(2) sustainably from light and water. Here we describe the molecular design of the individual components required for the direct coupling of the O(2)-tolerant membrane-bound hydrogenase (MBH) from Ralstonia eutropha H16 to the acceptor site of photosystem I (PS I) from Synechocystis sp. PCC 6803. By genetic engineering, the peripheral subunit PsaE of PS I was fused to the MBH, and the resulting hybrid protein was purified from R. eutropha to apparent homogeneity via two independent affinity chromatographical steps. The catalytically active MBH-PsaE (MBH(PsaE)) hybrid protein could be isolated only from the cytoplasmic fraction. This was surprising, since the MBH is a substrate of the twin-arginine translocation system and was expected to reside in the periplasm. We conclude that the attachment of the additional PsaE domain to the small, electron-transferring subunit of the MBH completely abolished the export competence of the protein. Activity measurements revealed that the H(2) production capacity of the purified MBH(PsaE) fusion protein was very similar to that of wild-type MBH. In order to analyze the specific interaction of MBH(PsaE) with PS I, His-tagged PS I lacking the PsaE subunit was purified via Ni-nitrilotriacetic acid affinity and subsequent hydrophobic interaction chromatography. Formation of PS I-hydrogenase supercomplexes was demonstrated by blue native gel electrophoresis. The results indicate a vital prerequisite for the quantitative analysis of the MBH(PsaE)-PS I complex formation and its light-driven H(2) production capacity by means of spectroelectrochemistry.

  7. DanQ: a hybrid convolutional and recurrent deep neural network for quantifying the function of DNA sequences.

    Science.gov (United States)

    Quang, Daniel; Xie, Xiaohui

    2016-06-20

    Modeling the properties and functions of DNA sequences is an important, but challenging task in the broad field of genomics. This task is particularly difficult for non-coding DNA, the vast majority of which is still poorly understood in terms of function. A powerful predictive model for the function of non-coding DNA can have enormous benefit for both basic science and translational research because over 98% of the human genome is non-coding and 93% of disease-associated variants lie in these regions. To address this need, we propose DanQ, a novel hybrid convolutional and bi-directional long short-term memory recurrent neural network framework for predicting non-coding function de novo from sequence. In the DanQ model, the convolution layer captures regulatory motifs, while the recurrent layer captures long-term dependencies between the motifs in order to learn a regulatory 'grammar' to improve predictions. DanQ improves considerably upon other models across several metrics. For some regulatory markers, DanQ can achieve over a 50% relative improvement in the area under the precision-recall curve metric compared to related models. We have made the source code available at the github repository http://github.com/uci-cbcl/DanQ. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Controlled growth of silica-titania hybrid functional nanoparticles through a multistep microfluidic approach.

    Science.gov (United States)

    Shiba, K; Sugiyama, T; Takei, T; Yoshikawa, G

    2015-11-11

    Silica/titania-based functional nanoparticles were prepared through controlled nucleation of titania and subsequent encapsulation by silica through a multistep microfluidic approach, which was successfully applied to obtaining aminopropyl-functionalized silica/titania nanoparticles for a highly sensitive humidity sensor.

  14. A hybrid method for the parallel computation of Green’s functions

    DEFF Research Database (Denmark)

    Petersen, Dan Erik; Li, Song; Stokbro, Kurt

    2009-01-01

    Quantum transport models for nanodevices using the non-equilibrium Green’s function method require the repeated calculation of the block tridiagonal part of the Green’s and lesser Green’s function matrices. This problem is related to the calculation of the inverse of a sparse matrix. Because of t...

  15. Functional dependence of the lower hybrid power absorption coefficient in JET

    International Nuclear Information System (INIS)

    Pericoli-Ridolfini, V.; Ekedahl, A.; Baranov, Y.

    1997-01-01

    The fraction of the coupled lower hybrid (LH) power adsorbed in divertor plasmas in JET has been determined experimentally with a method utilizing the time derivative of the total stored energy (plasma and magnetic). This method can account for the power adsorbed inside a normalized flux co-ordinate ψ ∼ 0.7. The experimental LH absorption coefficient reaches 100% at low plasma densities, antineutron e 19 m -3 and decreases to 25% at antineutron e > 3.5 x 10 19 m -3 . The LH wave accessibility to the plasma core has been found to play an important role in determining the power absorption and the radial deposition profile. The decreasing absorption is correlated with a gradual shift of the LH power deposition profile, as determined by the hard x-ray profiles, towards the plasma periphery. Similar behaviour is found in ray tracing + Fokker-Planck code calculations. The frequency spectrum of the LH pump wave as determined by a probe outside the tokamak vessel broadens strongly as the wave accessibility is reduced and the absorption drops. (author)

  16. Local coordination of Eu(III) in organic/inorganic amine functionalized hybrids

    International Nuclear Information System (INIS)

    Carlos, L.D.; Sa Ferreira, R.A.; Goncalves, M.C.; Zea Bermudez, V. de

    2004-01-01

    The sol-gel method was used to prepare two families of organic/inorganic hybrids incorporating europium triflate, classed as di-urethanesils and aminosils. A siliceous network to which short polyether chains are covalently bonded through urethane linkages, composes the di-urethanesil host. A siliceous network containing pendant amine terminated propyl chains, forms the aminosils. The xerogels were investigated by photoluminescence, particularly the local interaction between the Eu 3+ ions and the host matrix. The Eu 3+ local coordination was modelled in terms of a local-field perturbation representing the ion's nearest ligands interaction potential. While for the aminosils the Eu 3+ ions occupy one low-symmetry local site--crystal-field strength of ca. 760.5 cm -1 and 5 D 0 lifetime of 0.6-0.7 ms--two local Eu 3+ environments with distinct point symmetry group, 5 D 0 lifetimes (ca. 0.2-0.3 and 1.4-1.8 ms, respectively) and covalent nature--crystal-field strengths of ca. 540 and 740-780 cm -1 , respectively--were identified in the di-urethanesils

  17. 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.

  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. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yi-Yang; Zhang, Shengbai [Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States)

    2016-07-14

    Bulk black phosphorus has two optical phonon modes labeled as A{sub g}{sup 2} and B{sub 2u}, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. Here, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B{sub 2u} and A{sub g}{sup 2} modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B{sub 2u}-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.

  20. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

    International Nuclear Information System (INIS)

    Angyan, Janos G.; Gerber, Iann C.; Savin, Andreas; Toulouse, Julien

    2005-01-01

    Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a 'range-separated hybrid' functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers

  1. 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.

  2. Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Nakano, Masayoshi, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Minami, Takuya, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Fukui, Hitoshi, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Yoneda, Kyohei, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Shigeta, Yasuteru, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Kishi, Ryohei, E-mail: mnaka@cheng.es.osaka-u.ac.jp [Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Champagne, Benoît; Botek, Edith [Laboratoire de Chimie Théorique, Facultés Universitaires Notre-Dame de la Paix (FUNDP), rue de Bruxelles, 61, 5000 Namur (Belgium)

    2015-01-22

    We develop a novel method for the calculation and the analysis of the one-electron reduced densities in open-shell molecular systems using the natural orbitals and approximate spin projected occupation numbers obtained from broken symmetry (BS), i.e., spin-unrestricted (U), density functional theory (DFT) calculations. The performance of this approximate spin projection (ASP) scheme is examined for the diradical character dependence of the second hyperpolarizability (γ) using several exchange-correlation functionals, i.e., hybrid and long-range corrected UDFT schemes. It is found that the ASP-LC-UBLYP method with a range separating parameter μ = 0.47 reproduces semi-quantitatively the strongly-correlated [UCCSD(T)] result for p-quinodimethane, i.e., the γ variation as a function of the diradical character.

  3. The synthesis of novel hybrid thiol-functionalized nano-structured SBA-15

    International Nuclear Information System (INIS)

    Hoang, Van Duc; Dang, Tuyet Phuong; Dinh, Quang Khieu; Vu, Anh Tuan; Nguyen, Huu Phu

    2010-01-01

    Mesoporous thiol-functionalized SBA-15 has been directly synthesized by co-condensation of tetraethyl orthosilicate (TEOS) and 3-mercaptopropyltrimethoxysilane (MPTMS) with triblock copolymer P123 as-structure-directing agent under hydrothermal conditions. Surfactant removal was performed by Soxhlet ethanol extraction. These materials have been characterized by powder x-ray diffraction (XRD), nitrogen adsorption/desorption (BET model), transmission electron microscopy (TEM), thermal analysis, infrared spectroscopy (IR) and energy-dispersive x-ray spectroscopy (EDX). The main parameters, such as the initial molar ratio of MPTMS to TEOS, the time of adding MPTMS to synthesized gel and the Soxhlet ethanol extraction on the thiol functionalized SBA-15 with high thiol content and highly ordered hexagonal mesostructure, were investigated and evaluated. The adsorption capacity of the thiol-functionalized and non-functionalized SBA-15 materials for Pb 2+ ion from aqueous solution was tested. It was found that the Pb 2+ adsorption capacity of the thiol functionalized SBA-15 is three times higher than that of non-functionalized SBA-15

  4. A functionalized phosphonate-rich organosilica layered hybrid material (PSLM) fabricated through a mild process for heavy metal uptake

    Energy Technology Data Exchange (ETDEWEB)

    Daikopoulos, Chris [Department of Materials Science and Engineering, University of Ioannina, Ioannina 45110 (Greece); Bourlinos, Athanasios B. [Institute of Materials Science, NCSR “Demokritos”, Ag. Paraskevi Attikis, Athens 15310 (Greece); Georgiou, Yiannis [Laboratory of Physical Chemistry, Department of Environmental and Natural Resources Management, University of Patras, Seferi 2, Agrinio 30100 (Greece); Deligiannakis, Yiannis, E-mail: ideligia@cc.uoi.gr [Laboratory of Physical Chemistry, Department of Environmental and Natural Resources Management, University of Patras, Seferi 2, Agrinio 30100 (Greece); Zboril, Radek [Regional Centre of Advanced Technologies and Materials, Faculty of Science, Department of Physical Chemistry and Experimental Physics, Palacky University, Olomouc 77146 (Czech Republic); Karakassides, Michael A. [Department of Materials Science and Engineering, University of Ioannina, Ioannina 45110 (Greece)

    2014-04-01

    Highlights: • Novel phosphonate-rich organosilica layered hybrid material (PSLM) fabricated through a mild xerogel process. • Surface Complexation Modeling reveals that PSLM bears 2 types of functional groups able to bind heavy metal. • Maximum metal uptake capacities were found 2.72 mmol g{sup −1} for Cu{sup 2+}, 1.67 mmol g{sup −1} for Pb{sup 2+} and 1.00 mmol g{sup −1} for Cd{sup 2+} at pH 7. • EPR spectroscopy reveals local coordination environment for Cu{sup 2+} ions. - Abstract: A phosphonate-rich organosilica layered hybrid material (PSLM) made of 3-(trihydroxysilyl)propyl methylphosphonate, monosodium salt, as the single silica source, has been obtained from its aqueous solution through a xerogel process and mild thermal aging. The method is simple, affording bulk quantities of powdered PSLM in a single-step. The hybrid is stable in water and possesses a high content of phosphonate groups fixed on the solid matrix. In addition, PSLM shows good thermal stability, which exceeds 300 °C in air. The material was characterized using SEM, TEM, XRD, FT-IR and TGA techniques. Potentiometric titrations show that PSLM bears high-surface density of phosphonate groups (3 mmol g{sup −1}). As a result, the material displays high metal uptake capacity for heavy metal ions such as Cu{sup 2+} (2.72 mmol g{sup −1}), Pb{sup 2+} (1.67 mmol g{sup −1}) and Cd{sup 2+} (1.00 mmol g{sup −1}) at neutral pH values e.g. the pH of natural waters. Detailed theoretical modeling using a Surface Complexation Model combined with Electron Paramagnetic Resonance (EPR) spectroscopy shows that the surface distribution of surface bound Cu{sup 2+} ions is rather homogeneous e.g. copper-binding phosphonate sites are arranged in average distances 5–8 Å.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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

  10. Pluronic-Functionalized Silica-Lipid Hybrid Microparticles: Improving the Oral Delivery of Poorly Water-Soluble Weak Bases.

    Science.gov (United States)

    Rao, Shasha; Richter, Katharina; Nguyen, Tri-Hung; Boyd, Ben J; Porter, Christopher J H; Tan, Angel; Prestidge, Clive A

    2015-12-07

    A Pluronic-functionalized silica-lipid hybrid (Plu-SLH) microparticle system for the oral delivery of poorly water-soluble, weak base drugs is reported for the first time. A highly effective Plu-SLH microparticle system was composed of Labrasol as the lipid phase, Pluronic F127 as the polymeric precipitation inhibitor (PPI), and silica nanoparticles as the solid carrier. For the model drug cinnarizine (CIN), the Plu-SLH delivery system was shown to offer significant biopharmaceutical advantages in comparison with unformulated drug and drug in the silica-lipid hybrid (SLH) system. In vitro two-phase dissolution studies illustrated significantly reduced pH provoked CIN precipitation and an 8- to 14-fold improvement in the extent of dissolution in intestinal conditions. In addition, under simulated intestinal digesting conditions, the Plu-SLH provided approximately three times more drug solubilization than the SLH. Oral administration in rats resulted in superior bioavailability for Plu-SLH microparticles, i.e., 1.6- and 2.1-fold greater than the SLH and the unformulated CIN, respectively. A physical mixture of Pluronic and SLH (Plu&SLH), having the same composition as Plu-SLH, was also evaluated, but showed no significant increase in CIN absorption when compared to unmodified CIN or SLH. This work represents the first study where different methods of incorporating PPI to formulate solid-state lipid-based formulations were compared for the impact on the biopharmaceutical performance. The data suggest that the novel physicochemical properties and structure of the fabricated Plu-SLH microparticle delivery system play an important role in facilitating the synergistic advantage of Labrasol and Pluronic F127 in preventing drug precipitation, and the Plu-SLH provides efficient oral delivery of poorly water-soluble weak bases.

  11. A hybrid radial basis function-pseudospectral method for thermal convection in a 3-D spherical shell

    KAUST Repository

    Wright, G. B.

    2010-07-01

    A novel hybrid spectral method that combines radial basis function (RBF) and Chebyshev pseudospectral methods in a "2 + 1" approach is presented for numerically simulating thermal convection in a 3-D spherical shell. This is the first study to apply RBFs to a full 3-D physical model in spherical geometry. In addition to being spectrally accurate, RBFs are not defined in terms of any surface-based coordinate system such as spherical coordinates. As a result, when used in the lateral directions, as in this study, they completely circumvent the pole issue with the further advantage that nodes can be "scattered" over the surface of a sphere. In the radial direction, Chebyshev polynomials are used, which are also spectrally accurate and provide the necessary clustering near the boundaries to resolve boundary layers. Applications of this new hybrid methodology are given to the problem of convection in the Earth\\'s mantle, which is modeled by a Boussinesq fluid at infinite Prandtl number. To see whether this numerical technique warrants further investigation, the study limits itself to an isoviscous mantle. Benchmark comparisons are presented with other currently used mantle convection codes for Rayleigh number (Ra) 7 × 103 and 105. Results from a Ra = 106 simulation are also given. The algorithmic simplicity of the code (mostly due to RBFs) allows it to be written in less than 400 lines of MATLAB and run on a single workstation. We find that our method is very competitive with those currently used in the literature. Copyright 2010 by the American Geophysical Union.

  12. Identification of proteins involved in the functioning of Riftia pachyptila symbiosis by Subtractive Suppression Hybridization

    Directory of Open Access Journals (Sweden)

    Lallier François H

    2007-09-01

    Full Text Available Abstract Background Since its discovery around deep sea hydrothermal vents of the Galapagos Rift about 30 years ago, the chemoautotrophic symbiosis between the vestimentiferan tubeworm Riftia pachyptila and its symbiotic sulfide-oxidizing γ-proteobacteria has been extensively studied. However, studies on the tubeworm host were essentially targeted, biochemical approaches. We decided to use a global molecular approach to identify new proteins involved in metabolite exchanges and assimilation by the host. We used a Subtractive Suppression Hybridization approach (SSH in an unusual way, by comparing pairs of tissues from a single individual. We chose to identify the sequences preferentially expressed in the branchial plume tissue (the only organ in contact with the sea water and in the trophosome (the organ housing the symbiotic bacteria using the body wall as a reference tissue because it is supposedly not involved in metabolite exchanges in this species. Results We produced four cDNA libraries: i body wall-subtracted branchial plume library (BR-BW, ii and its reverse library, branchial plume-subtracted body wall library (BW-BR, iii body wall-subtracted trophosome library (TR-BW, iv and its reverse library, trophosome-subtracted body wall library (BW-TR. For each library, we sequenced about 200 clones resulting in 45 different sequences on average in each library (58 and 59 cDNAs for BR-BW and TR-BW libraries respectively. Overall, half of the contigs matched records found in the databases with good E-values. After quantitative PCR analysis, it resulted that 16S, Major Vault Protein, carbonic anhydrase (RpCAbr, cathepsin and chitinase precursor transcripts were highly represented in the branchial plume tissue compared to the trophosome and the body wall tissues, whereas carbonic anhydrase (RpCAtr, myohemerythrin, a putative T-Cell receptor and one non identified transcript were highly specific of the trophosome tissue. Conclusion Quantitative PCR

  13. Identification of proteins involved in the functioning of Riftia pachyptila symbiosis by Subtractive Suppression Hybridization.

    Science.gov (United States)

    Sanchez, Sophie; Hourdez, Stéphane; Lallier, François H

    2007-09-24

    Since its discovery around deep sea hydrothermal vents of the Galapagos Rift about 30 years ago, the chemoautotrophic symbiosis between the vestimentiferan tubeworm Riftia pachyptila and its symbiotic sulfide-oxidizing gamma-proteobacteria has been extensively studied. However, studies on the tubeworm host were essentially targeted, biochemical approaches. We decided to use a global molecular approach to identify new proteins involved in metabolite exchanges and assimilation by the host. We used a Subtractive Suppression Hybridization approach (SSH) in an unusual way, by comparing pairs of tissues from a single individual. We chose to identify the sequences preferentially expressed in the branchial plume tissue (the only organ in contact with the sea water) and in the trophosome (the organ housing the symbiotic bacteria) using the body wall as a reference tissue because it is supposedly not involved in metabolite exchanges in this species. We produced four cDNA libraries: i) body wall-subtracted branchial plume library (BR-BW), ii) and its reverse library, branchial plume-subtracted body wall library (BW-BR), iii) body wall-subtracted trophosome library (TR-BW), iv) and its reverse library, trophosome-subtracted body wall library (BW-TR). For each library, we sequenced about 200 clones resulting in 45 different sequences on average in each library (58 and 59 cDNAs for BR-BW and TR-BW libraries respectively). Overall, half of the contigs matched records found in the databases with good E-values. After quantitative PCR analysis, it resulted that 16S, Major Vault Protein, carbonic anhydrase (RpCAbr), cathepsin and chitinase precursor transcripts were highly represented in the branchial plume tissue compared to the trophosome and the body wall tissues, whereas carbonic anhydrase (RpCAtr), myohemerythrin, a putative T-Cell receptor and one non identified transcript were highly specific of the trophosome tissue. Quantitative PCR analyses were congruent with our libraries

  14. Mixed DNA/Oligo(ethylene glycol) Functionalized Gold Surface Improve DNA Hybridization in Complex Media

    International Nuclear Information System (INIS)

    Lee, C.; Gamble, L.; Grainger, D.; Castner, D.

    2006-01-01

    Reliable, direct 'sample-to-answer' capture of nucleic acid targets from complex media would greatly improve existing capabilities of DNA microarrays and biosensors. This goal has proven elusive for many current nucleic acid detection technologies attempting to produce assay results directly from complex real-world samples, including food, tissue, and environmental materials. In this study, we have investigated mixed self-assembled thiolated single-strand DNA (ssDNA) monolayers containing a short thiolated oligo(ethylene glycol) (OEG) surface diluent on gold surfaces to improve the specific capture of DNA targets from complex media. Both surface composition and orientation of these mixed DNA monolayers were characterized with x-ray photoelectron spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS). XPS results from sequentially adsorbed ssDNA/OEG monolayers on gold indicate that thiolated OEG diluent molecules first incorporate into the thiolated ssDNA monolayer and, upon longer OEG exposures, competitively displace adsorbed ssDNA molecules from the gold surface. NEXAFS polarization dependence results (followed by monitoring the N 1s→π* transition) indicate that adsorbed thiolated ssDNA nucleotide base-ring structures in the mixed ssDNA monolayers are oriented more parallel to the gold surface compared to DNA bases in pure ssDNA monolayers. This supports ssDNA oligomer reorientation towards a more upright position upon OEG mixed adlayer incorporation. DNA target hybridization on mixed ssDNA probe/OEG monolayers was monitored by surface plasmon resonance (SPR). Improvements in specific target capture for these ssDNA probe surfaces due to incorporation of the OEG diluent were demonstrated using two model biosensing assays, DNA target capture from complete bovine serum and from salmon genomic DNA mixtures. SPR results demonstrate that OEG incorporation into the ssDNA adlayer improves surface resistance to both nonspecific DNA and protein

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

    KAUST Repository

    Li, Li; Chakrabarty, Souvik; Jiang, Jing; Zhang, Ben; Ober, Christopher; Giannelis, Emmanuel P.

    2016-01-01

    . 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

  16. Robotics combined with electrical stimulation : hybrid support of arm and hand for functional training after stroke

    NARCIS (Netherlands)

    Westerveld, Ard

    2014-01-01

    Reach, grasp and release is part of many functional movements. Graying of society leads to more stroke victims and fewer health care professionals. Technology might be a solution to support certain rehabilitation therapies in future health care. Robotic systems have been developed for support of arm

  17. Robotics combined with electrical stimulation: hybrid support of arm and hand for functional training after stroke

    NARCIS (Netherlands)

    Westerveld, Ard

    2014-01-01

    Reach, grasp and release is part of many functional movements. Graying of society leads to more stroke victims and fewer health care professionals. Technology might be a solution to support certain rehabilitation therapies in future health care. Robotic systems have been developed for support of arm

  18. Improved Green’s function measurement for hybridization expansion quantum Monte Carlo

    Czech Academy of Sciences Publication Activity Database

    Augustinský, Pavel; Kuneš, Jan

    2013-01-01

    Roč. 184, č. 9 (2013), s. 2119-2126 ISSN 0010-4655 Institutional support: RVO:68378271 Keywords : continuous time quantum Monte Carlo method * Green function estimator Subject RIV: BE - Theoretical Physics Impact factor: 2.407, year: 2013

  19. Flexible polyimide films hybrid with functionalized boron nitride and graphene oxide simultaneously to improve thermal conduction and dimensional stability.

    Science.gov (United States)

    Tsai, Mei-Hui; Tseng, I-Hsiang; Chiang, Jen-Chi; Li, Jheng-Jia

    2014-06-11

    Coupling agent-functionalized boron nitride (f-BN) and glycidyl methacrylate-grafted graphene (g-TrG) are simultaneously blended with polyimide (PI) to fabricate a flexible, electrically insulating and thermally conductive PI composite film. The silk-like g-TrG successfully fills in the gap between PI and f-BN to complete the thermal conduction network. In addition, the strong interaction between surface functional groups on f-BN and g-TrG contributes to the effective phonon transfer in the PI matrix. The thermal conductivity (TC) of the PI/f-BN composite films containing additional 1 wt % of g-TrG is at least doubled to the value of PI/f-BN and as high as 16 times to that of the pure PI. The hybrid film PI/f-BN-50/g-TrG-1 exhibits excellent flexibility, sufficient insulating property, the highest TC of 2.11 W/mK, and ultralow coefficient of thermal expansion of 11 ppm/K, which are perfect conditions for future flexible substrate materials requiring efficient heat dissipation.

  20. Duplication and Loss of Function of Genes Encoding RNA Polymerase III Subunit C4 Causes Hybrid Incompatibility in Rice

    Directory of Open Access Journals (Sweden)

    Giao Ngoc Nguyen

    2017-08-01

    Full Text Available Reproductive barriers are commonly observed in both animals and plants, in which they maintain species integrity and contribute to speciation. This report shows that a combination of loss-of-function alleles at two duplicated loci, DUPLICATED GAMETOPHYTIC STERILITY 1 (DGS1 on chromosome 4 and DGS2 on chromosome 7, causes pollen sterility in hybrid progeny derived from an interspecific cross between cultivated rice, Oryza sativa, and an Asian annual wild rice, O. nivara. Male gametes carrying the DGS1 allele from O. nivara (DGS1-nivaras and the DGS2 allele from O. sativa (DGS2-T65s were sterile, but female gametes carrying the same genotype were fertile. We isolated the causal gene, which encodes a protein homologous to DNA-dependent RNA polymerase (RNAP III subunit C4 (RPC4. RPC4 facilitates the transcription of 5S rRNAs and tRNAs. The loss-of-function alleles at DGS1-nivaras and DGS2-T65s were caused by weak or nonexpression of RPC4 and an absence of RPC4, respectively. Phylogenetic analysis demonstrated that gene duplication of RPC4 at DGS1 and DGS2 was a recent event that occurred after divergence of the ancestral population of Oryza from other Poaceae or during diversification of AA-genome species.

  1. 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.

  2. Engineered hybrid cardiac patches with multifunctional electronics for online monitoring and regulation of tissue function

    Science.gov (United States)

    Feiner, Ron; Engel, Leeya; Fleischer, Sharon; Malki, Maayan; Gal, Idan; Shapira, Assaf; Shacham-Diamand, Yosi; Dvir, Tal

    2016-06-01

    In cardiac tissue engineering approaches to treat myocardial infarction, cardiac cells are seeded within three-dimensional porous scaffolds to create functional cardiac patches. However, current cardiac patches do not allow for online monitoring and reporting of engineered-tissue performance, and do not interfere to deliver signals for patch activation or to enable its integration with the host. Here, we report an engineered cardiac patch that integrates cardiac cells with flexible, freestanding electronics and a 3D nanocomposite scaffold. The patch exhibited robust electronic properties, enabling the recording of cellular electrical activities and the on-demand provision of electrical stimulation for synchronizing cell contraction. We also show that electroactive polymers containing biological factors can be deposited on designated electrodes to release drugs in the patch microenvironment on demand. We expect that the integration of complex electronics within cardiac patches will eventually provide therapeutic control and regulation of cardiac function.

  3. Engineered hybrid cardiac patches with multifunctional electronics for online monitoring and regulation of tissue function

    Science.gov (United States)

    Feiner, Ron; Engel, Leeya; Fleischer, Sharon; Malki, Maayan; Gal, Idan; Shapira, Assaf; Shacham-Diamand, Yosi; Dvir, Tal

    2016-01-01

    In cardiac tissue engineering approaches to treat myocardial infarction, cardiac cells are seeded within three-dimensional porous scaffolds to create functional cardiac patches. However, current cardiac patches do not allow for online monitoring and reporting of engineered-tissue performance, and do not interfere to deliver signals for patch activation or to enable its integration with the host. Here, we report an engineered cardiac patch that integrates cardiac cells with flexible, free-standing electronics and a 3D nanocomposite scaffold. The patch exhibited robust electronic properties, enabling the recording of cellular electrical activities and the on-demand provision of electrical stimulation for synchronizing cell contraction. We also show that electroactive polymers containing biological factors can be deposited on designated electrodes to release drugs in the patch microenvironment on-demand. We expect that the integration of complex electronics within cardiac patches will eventually provide therapeutic control and regulation of cardiac function. PMID:26974408

  4. Synthesis, Characterization And Modeling Of Functionally Graded Multifunctional Hybrid Composites For Extreme Environments

    Science.gov (United States)

    2017-04-04

    Conference on Advanced Computational Engineering and Experimenting(ACE-X2010) July 8-9, 2010, Hotel Concordia La Fayette, Paris, France. 4. J. N...Multifunctional and Functionally Graded Materials, Oct. 19-22, 2014, Taua Resort, SP, Brazil . 25. Reddy, J. N., “Non-classical Theories of Beams...Guest and Plenary Lecture, the Fourth International Symposium on Solid Mechanics - MecSol 2013, Porto Alegre, Rio Grande do Sul, Brazil , 18-19 April

  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. 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.

  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. A Hybrid MCMC Sampler for Unconditional Quantile Based on Influence Function

    Directory of Open Access Journals (Sweden)

    El Moctar Laghlal

    2018-05-01

    Full Text Available In this study, we provide a Bayesian estimation method for the unconditional quantile regression model based on the Re-centered Influence Function (RIF. The method makes use of the dichotomous structure of the RIF and estimates a non-linear probability model by a logistic regression using a Gibbs within a Metropolis-Hastings sampler. This approach performs better in the presence of heavy-tailed distributions. Applied to a nationally-representative household survey, the Senegal Poverty Monitoring Report (2005, the results show that the change in the rate of returns to education across quantiles is substantially lower at the primary level.

  9. A New Definition of Journalism Functions in the Framework of Hybrid Media Systems: German and Russian Academic Perspectives

    Directory of Open Access Journals (Sweden)

    Anna Litvinenko

    2013-05-01

    Full Text Available The communication patterns of our society have undergone crucial changes due to the development of the digital public sphere and the formation of ‘hybrid media systems’ (Chadwick 2011. This transformation challenges professional journalism in its role as the fourth estate. It is obviously essential to re-think the role and functions of mass media in the modern ‘network society’ (Castells, 2010. Some experts even talk about the end of the “century of journalism” (Weischenberg, 2010, and others argue that it is just the end of the 20th century’s news-journalism and the beginning of the new kind of professional journalism that will still be able to fulfill its core functions of building the public sphere, in accordance with the conditions of the transformed society (Pöttker, 2012. For conventional mass media that means a major switch from ‘news’- journalism to ‘orientation’ journalism (Bruns, 2005. This transformation has been intensified in Russia by the protest movement that fueled a discussion among journalists about new standards of journalism: should they just be observers or are they allowed and even supposed be activists of social movements? This paper examines what this paradigmatic shift means to the profession and to the self-identification of journalists as it is being viewed in Russia and in Germany. The author presents arguments of journalism scholars and journalists from both countries and argues that this development brings along a number of serious challenges for the society, connected with an enormous rise of opinion writing that leads journalists back to the era of pre-professional and precommercial journalism. In order to preserve journalism as a profession with socially important functions, a revision of the concept and of the standards of journalism is needed, both in Germany and in Russia.

  10. Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones.

    Science.gov (United States)

    Sancho-García, J C

    2012-05-07

    A set of N-heteroquinones, deriving from oligoacenes, have been recently proposed as n-type organic semiconductors with high electron mobilities in thin-film transistors. Generally speaking, this class of compounds self-assembles in neighboring π-stacks linked by weak hydrogen bonds. We aim at theoretically characterizing here the sequential charge transport (hopping) process expected to take place across these arrays of molecules. To do so, we need to accurately address the preferred packing of these materials simultaneously to single-molecule properties related to charge-transfer events, carefully employing dispersion-corrected density functional theory methods to accurately extract the key molecular parameters governing this phenomenon at the nanoscale. This study confirms the great deal of interest around these compounds, since controlled functionalization of model molecules (i.e., pentacene) allows to efficiently tune the corresponding charge mobilities, and the capacity of modern quantum-chemical methods to predict it after rationalizing the underlying structure-property relationships.

  11. Teleomechanism redux? Functional physiology and hybrid models of life in early modern natural philosophy.

    Science.gov (United States)

    Wolfe, Charles T

    2014-01-01

    The distinction between 'mechanical' and 'teleological' has been familiar since Kant; between a fully mechanistic, quantitative science of Nature and a teleological, qualitative approach to living beings, namely 'organisms' understood as purposive or at least functional entities. The beauty of this distinction is that it apparently makes intuitive sense and maps onto historico-conceptual constellations in the life sciences, regarding the status of the body versus that of the machine. I argue that the mechanism-teleology distinction is imprecise and flawed using examples including the 'functional' features present even in Cartesian physiology, the Oxford Physiologists' work on circulation and respiration, the fact that the model of the 'body-machine' is not a mechanistic reduction of organismic properties to basic physical properties but is focused on the uniqueness of organic life; and the concept of 'animal economy' in vitalist medicine, which I present as a 'teleomechanistic' concept of organism (borrowing a term of Lenoir's which he applied to nineteenth-century embryology)--neither mechanical nor teleological.

  12. A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans

    2014-03-11

    We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.

  13. 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

  14. Biopolymers/poly(ε-caprolactone)/polyethylenimine functionalized nano-hydroxyapatite hybrid cryogel: Synthesis, characterization and application in gene delivery.

    Science.gov (United States)

    Simionescu, Bogdan C; Drobota, Mioara; Timpu, Daniel; Vasiliu, Tudor; Constantinescu, Cristina Ana; Rebleanu, Daniela; Calin, Manuela; David, Geta

    2017-12-01

    Nano-hydroxyapatite (nHAp), surface functionalized with linear polyethylenimine (LPEI), was used for the preparation of biocomposites in combination with biopolymers and poly(ε-caprolactone) (PCL), by cryogelation technique, to yield biomimetic scaffolds with controlled interconnected macroporosity, mechanical stability, and predictable degradation behavior. The structural characteristics, swelling and degradation behavior of hydroxyapatite and hydroxyapatite/β-tricalcium phosphate (β-TCP) filled matrices were investigated as compared to the corresponding naked polymer 3D system. It was found that the homogeneity and cohesivity of the composite are significantly dependent on the size and amount of the included inorganic particles, which are thus determining the structural parameters. Surface modification with LPEI and nanodimensions favored the nHAp integration in the organic matrix, with preferential location along protein fibers, while β-TCP microparticles induced an increased disorder in the hybrid system. The biocomposite including nHAp only was further investigated targeting biomedical uses, and proved to be non-cytotoxic and capable of acting as gene-activated matrix (GAM). It allowed sustained delivery over time (until 22days) of embedded PEI 25 -pDNA polyplexes at high levels of transgene expression, while insuring a decrease in cytotoxicity as compared to polyplexes alone. Experimental data recommend such biocomposite as an attractive material for regenerative medicine. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

    Science.gov (United States)

    Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

    2018-01-01

    In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

  16. 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.

  17. Hybrid Stochastic Forecasting Model for Management of Large Open Water Reservoir with Storage Function

    Science.gov (United States)

    Kozel, Tomas; Stary, Milos

    2017-12-01

    The main advantage of stochastic forecasting is fan of possible value whose deterministic method of forecasting could not give us. Future development of random process is described better by stochastic then deterministic forecasting. Discharge in measurement profile could be categorized as random process. Content of article is construction and application of forecasting model for managed large open water reservoir with supply function. Model is based on neural networks (NS) and zone models, which forecasting values of average monthly flow from inputs values of average monthly flow, learned neural network and random numbers. Part of data was sorted to one moving zone. The zone is created around last measurement average monthly flow. Matrix of correlation was assembled only from data belonging to zone. The model was compiled for forecast of 1 to 12 month with using backward month flows (NS inputs) from 2 to 11 months for model construction. Data was got ridded of asymmetry with help of Box-Cox rule (Box, Cox, 1964), value r was found by optimization. In next step were data transform to standard normal distribution. The data were with monthly step and forecast is not recurring. 90 years long real flow series was used for compile of the model. First 75 years were used for calibration of model (matrix input-output relationship), last 15 years were used only for validation. Outputs of model were compared with real flow series. For comparison between real flow series (100% successfully of forecast) and forecasts, was used application to management of artificially made reservoir. Course of water reservoir management using Genetic algorithm (GE) + real flow series was compared with Fuzzy model (Fuzzy) + forecast made by Moving zone model. During evaluation process was founding the best size of zone. Results show that the highest number of input did not give the best results and ideal size of zone is in interval from 25 to 35, when course of management was almost same for

  18. 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

  19. Biofeedback effect of hybrid assistive limb in stroke rehabilitation: A proof of concept study using functional near infrared spectroscopy.

    Directory of Open Access Journals (Sweden)

    Kazuya Saita

    Full Text Available Robot-assisted rehabilitation has been increasingly drawing attention in the field of neurorehabilitation. The hybrid assistive limb (HAL is an exoskeleton robot developed based on the "interactive biofeedback" theory, and several studies have shown its efficacy for patients with stroke. We aimed to investigate the mechanisms of the facilitative effect of neurorehabilitation using a single-joint HAL (HAL-SJ and functional near-infrared spectroscopy (fNIRS.Subacute stroke patients admitted to our hospital were assessed in this study for HAL eligibility. We evaluated motor-related cortical activity using an fNIRS system at baseline and immediately after HAL-SJ treatment on the same day. Cortical activity was determined through the relative changes in the hemoglobin concentrations. For statistical analysis, we compared the number of flexion/extension movements before and immediately after HAL-SJ treatment using paired t-test. fNIRS used both the methods of statistical parametric mapping and random effect analysis.We finally included 10 patients (eight men, two women; mean age: 66.8 ± 12.0 years. The mean number of flexion/extension movements within 15 s increased significantly from 4.2 ± 3.1 to 5.3 ± 4.1 immediately after training. fNIRS showed increased cortical activation in the primary motor cortex of the ipsilesional hemisphere immediately after HAL-SJ treatment compared to the baseline condition.This study is the first to support the concept of the biofeedback effect from the perspective of changes in cortical activity measured with an fNIRS system. The biofeedback effect of HAL immediately increased the task-related cortical activity, and this may address the functional recovery. Further studies are warranted to support our findings.

  20. 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

  1. 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.)

  2. 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.

  3. Functionalized Self-Assembled InAs/GaAs Quantum-Dot Structures Hybridized with Organic Molecules

    DEFF Research Database (Denmark)

    Chen, Miaoxiang Max; Kobashi, K.; Chen, B.

    2010-01-01

    Low-dimensional III-V semiconductors have many advantages over other semiconductors; however, they are not particularly stable under physiological conditions. Hybridizing biocompatible organic molecules with advanced optical and electronic semiconductor devices based on quantum dots (QDs...

  4. 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.

  5. 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

  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. A solid-state hybrid density functional theory study of Prussian blue analogues and related chlorides at pressure

    Energy Technology Data Exchange (ETDEWEB)

    Middlemiss, Derek S; Lawton, Lorreta M; Wilson, Chick C [Department of Chemistry and WestCHEM Research School, University Avenue, University of Glasgow, Glasgow G12 8QQ (United Kingdom)], E-mail: c.c.wilson@chem.gla.ac.uk

    2008-08-20

    The variations with pressure in the structural, electronic and magnetic properties of a series of Prussian blue analogues (PBAs) K{sup I}M{sup II}[Cr{sup III}(CN){sub 6}] (M = V{sup II}, Mn{sup II} and Ni{sup II}) and associated isomorphous chlorides K{sup I}M{sup II}Cr{sup III}Cl{sub 6} are investigated within a series of solid-state hybrid density functional calculations. The sensitivity of the computed properties to the choice of Hamiltonian is tested by application of functionals containing 35%, 65% and 100% admixtures of Fock exchange. Magnetic coupling constants (J) are obtained at a range of cell volumes (V), with fits of the Bloch relationship (J {proportional_to} V{sup -{epsilon}}, {epsilon} typically 3-4) yielding exponents {epsilon} in the ranges 5.16-6.34, 8.48-12.07 and 4.00-4.51 for the antiferromagnetic (AF) V{sup II}Cr{sup III}-, ferrimagnetic (FI) Mn{sup II}Cr{sup III}- and ferromagnetic (FO) Ni{sup II}Cr{sup III} PBAs, respectively; and 3.33-4.99, 1.86-3.09 and 1.65-3.28 for the AF V{sup II}Cr{sup III}-, FO Mn{sup II}Cr{sup III}- and FO Ni{sup II}Cr{sup III} chlorides, respectively. The Mn{sup II}Cr{sup III} PBA range encloses the high values {epsilon}{approx}9-10 obtained in a recent joint experimental and theoretical study, and it is suggested that this strong magnetostructural effect arises due to the presence of competing AF and FO interactions in this material. Estimates of the spin ordering temperatures derived from the combination of the 35%-functional couplings with a mean field approach are in good agreement with experiment in the V{sup II}Cr{sup III} and Ni{sup II}Cr{sup III} PBAs, but are too low in the Mn{sup II}Cr{sup III} system. The variations with pressure in the structural parameters, charges and spin moments are also detailed, the PBA and chloride energy-volume data yielding bulk moduli in the ranges 39-53 and 36-50 GPa, respectively. Finally, the energies governing CN{sup -} ligand isomerization are estimated and successfully

  8. 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.

  9. Practical auxiliary basis implementation of Rung 3.5 functionals

    International Nuclear Information System (INIS)

    Janesko, Benjamin G.; Scalmani, Giovanni; Frisch, Michael J.

    2014-01-01

    Approximate exchange-correlation functionals for Kohn-Sham density functional theory often benefit from incorporating exact exchange. Exact exchange is constructed from the noninteracting reference system's nonlocal one-particle density matrix γ(r -vector ,r -vector ′). Rung 3.5 functionals attempt to balance the strengths and limitations of exact exchange using a new ingredient, a projection of γ(r -vector ,r -vector ′) onto a semilocal model density matrix γ SL (ρ(r -vector ),∇ρ(r -vector ),r -vector −r -vector ′). γ SL depends on the electron density ρ(r -vector ) at reference point r -vector , and is closely related to semilocal model exchange holes. We present a practical implementation of Rung 3.5 functionals, expanding the r -vector −r -vector ′ dependence of γ SL in an auxiliary basis set. Energies and energy derivatives are obtained from 3D numerical integration as in standard semilocal functionals. We also present numerical tests of a range of properties, including molecular thermochemistry and kinetics, geometries and vibrational frequencies, and bandgaps and excitation energies. Rung 3.5 functionals typically provide accuracy intermediate between semilocal and hybrid approximations. Nonlocal potential contributions from γ SL yield interesting successes and failures for band structures and excitation energies. The results enable and motivate continued exploration of Rung 3.5 functional forms

  10. 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.

  11. 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.

  12. 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.

  13. Unified Common Fixed Point Theorems for a Hybrid Pair of Mappings via an Implicit Relation Involving Altering Distance Function

    Directory of Open Access Journals (Sweden)

    Sunny Chauhan

    2014-01-01

    implicit relation, we prove a new coincidence and common fixed point theorem for a hybrid pair of occasionally coincidentally idempotent mappings in a metric space employing the common limit range property. Our main result improves and generalizes a host of previously known results. We also utilize suitable illustrative examples to substantiate the realized improvements in our results.

  14. 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.

  15. 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.)

  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. 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.

  18. 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.

  19. 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

  20. Electroactive nanoparticle directed assembly of functionalized graphene nanosheets into hierarchical structures with hybrid compositions for flexible supercapacitors

    Science.gov (United States)

    Choi, Bong Gill; Huh, Yun Suk; Hong, Won Hi; Erickson, David; Park, Ho Seok

    2013-04-01

    Hierarchical structures of hybrid materials with the controlled compositions have been shown to offer a breakthrough for energy storage and conversion. Here, we report the integrative assembly of chemically modified graphene (CMG) building blocks into hierarchical complex structures with the hybrid composition for high performance flexible pseudocapacitors. The formation mechanism of hierarchical CMG/Nafion/RuO2 (CMGNR) microspheres, which is triggered by the cooperative interplay during the in situ synthesis of RuO2 nanoparticles (NPs), was extensively investigated. In particular, the hierarchical CMGNR microspheres consisting of the aggregates of CMG/Nafion (CMGN) nanosheets and RuO2 NPs provided large surface area and facile ion accessibility to storage sites, while the interconnected nanosheets offered continuous electron pathways and mechanical integrity. The synergistic effect of CMGNR hybrids on the supercapacitor (SC) performance was derived from the hybrid composition of pseudocapacitive RuO2 NPs with the conductive CMGNs as well as from structural features. Consequently, the CMGNR-SCs showed a specific capacitance as high as 160 F g-1, three-fold higher than that of conventional graphene SCs, and a capacitance retention of >95% of the maximum value even after severe bending and 1000 charge-discharge tests due to the structural and compositional features.Hierarchical structures of hybrid materials with the controlled compositions have been shown to offer a breakthrough for energy storage and conversion. Here, we report the integrative assembly of chemically modified graphene (CMG) building blocks into hierarchical complex structures with the hybrid composition for high performance flexible pseudocapacitors. The formation mechanism of hierarchical CMG/Nafion/RuO2 (CMGNR) microspheres, which is triggered by the cooperative interplay during the in situ synthesis of RuO2 nanoparticles (NPs), was extensively investigated. In particular, the hierarchical CMGNR

  1. Functional mitochondrial ATP synthase proteolipid gene produced by recombination of parental genes in a petunia somatic hybrid

    International Nuclear Information System (INIS)

    Rothenberg, M.; Hanson, M.R.

    1988-01-01

    A novel ATP synthase subunit 9 gene (atp9) was identified in the mitochondrial genome of a Petunia somatic hybrid line (13-133) which was produced from a fusion between Petunia lines 3688 and 3704. The novel gene was generated by intergenomic recombination between atp9 genes from the two parental plant lines. The entire atp9 coding region is represented on the recombinant gene. Comparison of gene sequences using electrophoresis and autoradiography, indicate that the 5' transcribed region is contributed by an atp9 gene from 3704 and the 3' transcribed region is contributed by an atp9 gene from 3688. The recombinant atp9 gene is transcriptionally active. The location of the 5' and 3' transcript termini are conserved with respect to the parental genes, resulting in the production of hybrid transcripts

  2. Differently-catalyzed silica-based precursors as functional additives for the epoxy-based hybrid materials

    Czech Academy of Sciences Publication Activity Database

    Perchacz, Magdalena; Beneš, Hynek; Zhigunov, Alexander; Serkis, Magdalena; Pavlova, Ewa

    2016-01-01

    Roč. 99, 2 September (2016), s. 434-446 ISSN 0032-3861 R&D Projects: GA ČR(CZ) GA14-05146S; GA MŠk(CZ) LO1507 Institutional support: RVO:61389013 Keywords : epoxy-silica hybrid material * solvent-free sol-gel process * silica-based precursor Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.684, year: 2016

  3. Studies on soy protein isolate/polyvinyl alcohol hybrid nanofiber membranes as multi-functional eco-friendly filtration materials

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Qun; Zhu, Ming; Yu, Siruo; Sui, Gang, E-mail: suigang@mail.buct.edu.cn; Yang, Xiaoping

    2016-12-15

    Highlights: • Biodegradable filtration membranes were prepared. • Polar groups in the membrane surface helped capture fine particles. • Loading filtration efficiency can reach 99.99% in the case of small pressure drop. • Filtration membrane showed antimicrobial activity to Escherichia coli. - Abstract: A biodegradable and multifunctional air filtration membrane was prepared by electrospinning of soy protein isolate (SPI)/polyvinyl alcohol (PVA) system in this paper. The optimized SPI/PVA proportion in the spinning solution was determined according to the analyses of microstructure, surface chemical characteristic and mechanical property of the hybrid nanofiber membranes. Under the preferred preparation condition, two kinds of polymer materials displayed a good compatibility in the hybrid nanofibers, and a large number of polar groups existed in the membrane surface. The loading filtration efficiency of the nanofiber membrane with optimal material ratio and areal density can reach 99.99% after test of 30 min for fine particles smaller than 2.5 μm in the case of small pressure drop. Besides, this kind of filtration membrane showed an antimicrobial activity to Escherichia coli in the study. The SPI/PVA hybrid nanofiber membrane with proper material composition and microstructure can be used as a new type of high performance eco-friendly filtration materials.

  4. Studies on soy protein isolate/polyvinyl alcohol hybrid nanofiber membranes as multi-functional eco-friendly filtration materials

    International Nuclear Information System (INIS)

    Fang, Qun; Zhu, Ming; Yu, Siruo; Sui, Gang; Yang, Xiaoping

    2016-01-01

    Highlights: • Biodegradable filtration membranes were prepared. • Polar groups in the membrane surface helped capture fine particles. • Loading filtration efficiency can reach 99.99% in the case of small pressure drop. • Filtration membrane showed antimicrobial activity to Escherichia coli. - Abstract: A biodegradable and multifunctional air filtration membrane was prepared by electrospinning of soy protein isolate (SPI)/polyvinyl alcohol (PVA) system in this paper. The optimized SPI/PVA proportion in the spinning solution was determined according to the analyses of microstructure, surface chemical characteristic and mechanical property of the hybrid nanofiber membranes. Under the preferred preparation condition, two kinds of polymer materials displayed a good compatibility in the hybrid nanofibers, and a large number of polar groups existed in the membrane surface. The loading filtration efficiency of the nanofiber membrane with optimal material ratio and areal density can reach 99.99% after test of 30 min for fine particles smaller than 2.5 μm in the case of small pressure drop. Besides, this kind of filtration membrane showed an antimicrobial activity to Escherichia coli in the study. The SPI/PVA hybrid nanofiber membrane with proper material composition and microstructure can be used as a new type of high performance eco-friendly filtration materials.

  5. Solution processeable organic-inorganic hybrids based on pyrene functionalized mixed cubic silsesquioxanes as emitters in OLEDs

    KAUST Repository

    Yang, Xiaohui

    2012-01-01

    Traditional materials for application in organic light emitting diodes (OLEDs) are primarily based on small molecules and polymers, with much fewer examples of intermediate molecular weight materials. Our interest lies in this intermediate molecular weight range, specifically in hybrids based on 3-dimensional silsesquioxane (SSQ) cores that represents a new class of versatile materials for application in solution processable OLEDs. We report here various SSQ based hybrids that are easily prepared in one high-yield step from the Heck coupling of commercially available 1-bromopyrene, and 1-bromo-4-heptylbenzene with octavinyl-T8-SSQ, and a mixture of octavinyl-T8-, decavinyl-T10- and dodecavinyl-T12-SSQ. The resulting materials offer numerous advantages for OLEDs including amorphous properties, high-glass-transition temperatures (T g), low polydispersity, solubility in common solvents, and high purity via column chromatography. Solution processed OLEDs prepared from the SSQ hybrids provide sky-blue emission with external quantum efficiencies and current efficiencies of 3.64% and 9.56 cd A -1 respectively. © 2012 The Royal Society of Chemistry.

  6. 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)

  7. Strong Correlation in Kohn-Sham Density Functional Theory

    NARCIS (Netherlands)

    Malet, F.; Gori Giorgi, P.

    2012-01-01

    We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly nonlocal density functional whose functional derivative can be easily constructed,

  8. 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

  9. 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.

  10. Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Huix-Rotllant, Miquel, E-mail: miquel.huix@gmail.com; Ferré, Nicolas, E-mail: nicolas.ferre@univ-amu.fr [Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Université, CNRS, 13397 Marseille Cedex 20 (France)

    2014-04-07

    Even though time-dependent density-functional theory (TDDFT) works generally well for describing excited states energies and properties in the Franck-Condon region, it can dramatically fail in predicting photochemistry, notably when electronic state crossings occur. Here, we assess the ability of TDDFT to describe the photochemistry of an important class of triplet sensitizers, namely, aromatic ketones. We take acetophenone as a test molecule, for which accurate ab initio results exist in the literature. Triplet acetophenone is generated thanks to an exotic three-state crossing involving one singlet and two triplets states (i.e., a simultaneous intersystem crossing and triplet conical intersection), thus being a stringent test for approximate TDDFT. We show that most exchange-correlation functionals can only give a semi-qualitative picture of the overall photochemistry, in which the three-state crossing is rather represented as a triplet conical intersection separated from the intersystem crossing. The best result overall is given by the double hybrid functional mPW2PLYP, which is even able to reproduce quantitatively the three-state crossing region. We rationalize this results by noting that double hybrid functionals include a larger portion of double excitation character to the excited states.

  11. Analysis and identification of time-invariant systems, time-varying systems, and multi-delay systems using orthogonal hybrid functions theory and algorithms with Matlab

    CERN Document Server

    Deb, Anish; Sarkar, Gautam

    2016-01-01

    This book introduces a new set of orthogonal hybrid functions (HF) which approximates time functions in a piecewise linear manner which is very suitable for practical applications. The book presents an analysis of different systems namely, time-invariant system, time-varying system, multi-delay systems---both homogeneous and non-homogeneous type- and the solutions are obtained in the form of discrete samples. The book also investigates system identification problems for many of the above systems. The book is spread over 15 chapters and contains 180 black and white figures, 18 colour figures, 85 tables and 56 illustrative examples. MATLAB codes for many such examples are included at the end of the book.

  12. 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.

  13. Functional Independent Scaling Relation for ORR/OER Catalysts

    DEFF Research Database (Denmark)

    Christensen, Rune; Hansen, Heine Anton; Dickens, Colin F.

    2016-01-01

    reactions. Here, we show that the oxygen-oxygen bond in the OOH* intermediate is, however, not well described with the previously used class of exchange-correlation functionals. By quantifying and correcting the systematic error, an improved description of gaseous peroxide species versus experimental data...... and a reduction in calculational uncertainty is obtained. For adsorbates, we find that the systematic error largely cancels the vdW interaction missing in the original determination of the scaling relation. An improved scaling relation, which is fully independent of the applied exchange-correlation functional...

  14. 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.

  15. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

    International Nuclear Information System (INIS)

    Salek, Pawel; Helgaker, Trygve; Saue, Trond

    2005-01-01

    We report the implementation and application of linear response density-functional theory (DFT) based on the 4-component relativistic Dirac-Coulomb Hamiltonian. The theory is cast in the language of second quantization and is based on the quasienergy formalism (Floquet theory), replacing the initial state dependence of the Runge-Gross theorem by periodic boundary conditions. Contradictions in causality and symmetry of the time arguments are thereby avoided and the exchange-correlation potential and kernel can be expressed as functional derivatives of the quasienergy. We critically review the derivation of the quasienergy analogues of the Hohenberg-Kohn theorem and the Kohn-Sham formalism and discuss the nature of the quasienergy exchange-correlation functional. Structure is imposed on the response equations in terms of Hermiticity and time-reversal symmetry. It is observed that functionals of spin and current densities, corresponding to time-antisymmetric operators, contribute to frequency-dependent and not static electric properties. Physically, this follows from the fact that only a time-dependent electric field creates a magnetic field. It is furthermore observed that hybrid functionals enhance spin polarization since only exact exchange contributes to anti-Hermitian trial vectors. We apply 4-component relativistic linear response DFT to the calculation of the frequency-dependent polarizability of the isoelectronic series Hg, AuH and PtH 2 . Unlike for the molecules, the effect of electron correlation on the polarizability of the mercury atom is very large, about 25%. We observe a remarkable performance of the local-density approximation (LDA) functional in reproducing the experimental frequency-dependent polarizability of this atom, clearly superior to that of the BLYP and B3LYP functionals. This allows us to extract Cauchy moments (S(-4) = 382.82 and S(-6) = 6090.89 a.u.) that we believe are superior to experiment since we go to higher order in the Cauchy

  16. A ternary functional Ag@GO@Au sandwiched hybrid as an ultrasensitive and stable surface enhanced Raman scattering platform

    Science.gov (United States)

    Zhang, Cong-yun; Hao, Rui; Zhao, Bin; Hao, Yao-wu; Liu, Ya-qing

    2017-07-01

    The graphene-mediated surface enhanced Raman scattering (SERS) substrates by virtues of plasmonic metal nanostructures and graphene or its derivatives have attracted tremendous interests which are expected to make up the deficiency of traditional plasmonic metal substrates. Herein, we designed and fabricated a novel ternary Ag@GO@Au sandwich hybrid wherein the ultrathin graphene oxide (GO) films were seamlessly wrapped around the hierarchical flower-like Ag particle core and meanwhile provided two-dimensional anchoring scaffold for the coating of Au nanoparticles (NPs). The surface coverage density of loading Au NPs could be readily controlled by tuning the dosage amount of Au particle solutions. These features endowed the sandwiched structures high enrichment capability for analytes such as aromatic molecules and astonishing SERS performance. The Raman signals were enormously enhanced with an ultrasensitive detection limit of rhodamine-6G (R6G) as low as 10-13 M based on the chemical enhancement from GO and multi-dimensional plasmonic coupling between the metal nanoparticles. In addition, the GO interlayer as an isolating shell could effectively prevent the metal-molecule direct interaction and suppress the oxidation of Ag after exposure at ambient condition which enabled the substrates excellent reproducibility with less than 6% signal variations and prolonged life-time. To evaluate the feasibility and the practical application for SERS detection in real-world samples based on GO sandwiched hybrid as SERS-active substrate, three different prohibited colorants with a series of concentrations were measured with a minimum detected concentration down to 10-9 M. Furthermore, the prepared GO sandwiched nanostructures can be used to identify different types of colorants existing in red wine, implying the great potential applications for single-particle SERS sensing of biotechnology and on-site monitoring in food security.

  17. Flexible, Transparent, Thickness-Controllable SWCNT/PEDOT:PSS Hybrid Films Based on Coffee-Ring Lithography for Functional Noncontact Sensing Device

    KAUST Repository

    Tai, Yanlong

    2015-12-08

    Flexible transparent conductive films (FTCFs) as the essential components of the next generation of functional circuits and devices are presently attracting more attention. Here, a new strategy has been demonstrated to fabricate thickness-controllable FTCFs through coffee ring lithography (CRL) of single-wall carbon nanotube (SWCNT)/poly(3,4-ethylenedioxythiophene)-polystyrenesulfonate (PEDOT:PSS) hybrid ink. The influence of ink concentration and volume on the thickness and size of hybrid film has been investigated systematically. Results show that the final FTCFs present a high performance, including a homogeneous thickness of 60-65 nm, a sheet resistance of 1.8 kohm/sq, a visible/infrared-range transmittance (79%, PET = 90%), and a dynamic mechanical property (>1000 cycle, much better than ITO film), respectively, when SWCNT concentration is 0.2 mg/mL, ink volume is 0.4 μL, drying at room temperature. Moreover, the benefits of these kinds of FTCFs have been verified through a full transparent, flexible noncontact sensing panel (3 × 4 sensing pixels) and a flexible battery-free wireless sensor based on a humidity sensing mechanism, showing excellent human/machine interaction with high sensitivity, good stability, and fast response/recovery ability. © 2015 American Chemical Society.

  18. Synthesis of polydopamine-functionalized magnetic graphene and carbon nanotubes hybrid nanocomposites as an adsorbent for the fast determination of 16 priority polycyclic aromatic hydrocarbons in aqueous samples.

    Science.gov (United States)

    Chen, Kun; Jin, Rongrong; Luo, Chen; Song, Guoxin; Hu, Yaoming; Cheng, Hefa

    2018-04-01

    A novel adsorbent made of polydopamine-functionalized magnetic graphene and carbon nanotubes hybrid nanocomposite was synthesized and applied to determine 16 priority polycyclic aromatic hydrocarbons by magnetic solid phase extraction in water samples. FTIR spectroscopy, transmission electron microscopy, scanning electron microscopy, and Raman spectroscopy consistently indicate that the synthesized adsorbents are made of core-shell nanoparticles well dispersed on the surface of graphene and carbon nanotubes. The major factors affecting the extraction efficiency, including the pH value of samples, the amount of adsorbent, adsorption time and desorption time, type and volume of desorption solvent, were systematically optimized. Under the optimum extraction conditions, a linear response was obtained for polycyclic aromatic hydrocarbons between concentrations of 10 and 500 ng/L with the correlation coefficients ranging from 0.9958 to 0.9989, and the limits of detection (S/N = 3) were between 0.1 and 3.0 ng/L. Satisfactory results were also obtained when applying these magnetic graphene/carbon nanotubes/polydopamine hybrid nanocomposites to detect polycyclic aromatic hydrocarbons in several environmental aqueous samples. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. A Dual-Functional [SBA-15/Fe3O4/P(N-iPAAm] Hybrid System as a Potential Nanoplatform for Biomedical Application

    Directory of Open Access Journals (Sweden)

    Andreza de Sousa

    2014-01-01

    Full Text Available The synthesis strategy of a multifunctional system of [SBA-15/Fe3O4/P(N-iPAAm] hybrids of interest for bioapplications was explored. Magnetite nanoparticles coated by mesoporous silica were prepared by an alternative chemical route using neutral surfactant and without the application of any functionalization method. Monomer adsorption followed by in situ polymerization initiated by a radical was the adopted procedure to incorporate the hydrogel into the pore channels of silica nanocomposite. Characterization of the materials was carried out by using X-ray diffraction (XRD, Fourier-transform infrared spectroscopy (FTIR, N2 adsorption, transmission electron microscopy (TEM, and Temperature programmed reduction studies (TPR. Their application as drug delivery system using atenolol as a model drug to assess the influence of the application of low frequency alternating magnetic fields on drug release was evaluated. The structural characteristics of the magnetic hybrid nanocomposite, including the effect of the swelling behavior on heating by the application of an alternating magnetic field, are presented and discussed.

  20. Dual-functional Pt-on-Pd supported on reduced graphene oxide hybrids: peroxidase-mimic activity and an enhanced electrocatalytic oxidation characteristic.

    Science.gov (United States)

    Zhang, Xiahong; Wu, Genghuang; Cai, Zhixiong; Chen, Xi

    2015-03-01

    In this study, a facile hydrothermal method was developed to synthesize Pt-on-Pd supported on reduced graphene oxide (Pt-on-Pd/RGO) hybrids. Because of the synergistic effect between Pt-on-Pd and RGO, the obtained Pt-on-Pd/RGO had superior peroxidase-mimic activities in H2O2 reduction and TMB oxidation. The reaction medium was optimized and a sensing approach for H2O2 was developed with a linear range from 0.98 to 130.7 μM of H2O2. In addition, the characteristic of electrocatalytic oxidation of methanol was investigated. The peak current density value, j(f), for the Pt-on-Pd/RGO hybrid (328 mA mg(Pt)(-1)) was about 1.85 fold higher than that of commercial Pt black (177 mA mg(Pt)(-1)) and, also, more durable electrocatalytic activity could be obtained. For the first time, the dual-functional Pt-on-Pd/RGO with peroxidase-mimic activity and an enhanced electrocatalytic oxidation characteristic was reported. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Flexible, Transparent, Thickness-Controllable SWCNT/PEDOT:PSS Hybrid Films Based on Coffee-Ring Lithography for Functional Noncontact Sensing Device

    KAUST Repository

    Tai, Yanlong; Yang, Zhen Guo

    2015-01-01

    Flexible transparent conductive films (FTCFs) as the essential components of the next generation of functional circuits and devices are presently attracting more attention. Here, a new strategy has been demonstrated to fabricate thickness-controllable FTCFs through coffee ring lithography (CRL) of single-wall carbon nanotube (SWCNT)/poly(3,4-ethylenedioxythiophene)-polystyrenesulfonate (PEDOT:PSS) hybrid ink. The influence of ink concentration and volume on the thickness and size of hybrid film has been investigated systematically. Results show that the final FTCFs present a high performance, including a homogeneous thickness of 60-65 nm, a sheet resistance of 1.8 kohm/sq, a visible/infrared-range transmittance (79%, PET = 90%), and a dynamic mechanical property (>1000 cycle, much better than ITO film), respectively, when SWCNT concentration is 0.2 mg/mL, ink volume is 0.4 μL, drying at room temperature. Moreover, the benefits of these kinds of FTCFs have been verified through a full transparent, flexible noncontact sensing panel (3 × 4 sensing pixels) and a flexible battery-free wireless sensor based on a humidity sensing mechanism, showing excellent human/machine interaction with high sensitivity, good stability, and fast response/recovery ability. © 2015 American Chemical Society.

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

    Science.gov (United States)

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

    2013-10-07

    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 the integration of aptamer biosensors on the microfluidic biochip, and avoided complicated surface treatment and aptamer probe immobilization in a PDMS or glass-only microfluidic system. Lactobacillus acidophilus was used as a bacterium model to develop the microfluidic platform with a detection limit of 11.0 cfu mL(-1). We have also successfully extended this method to the simultaneous detection of two infectious pathogens - Staphylococcus aureus and Salmonella enterica. This method is simple and fast. The one-step 'turn on' pathogen assay in a ready-to-use microfluidic device only takes ~10 min to complete on the biochip. Furthermore, this microfluidic device has great potential in rapid detection of a wide variety of different other bacterial and viral pathogens.

  3. Simulation-based model checking approach to cell fate specification during Caenorhabditis elegans vulval development by hybrid functional Petri net with extension

    Directory of Open Access Journals (Sweden)

    Ueno Kazuko

    2009-04-01

    Full Text Available Abstract Background Model checking approaches were applied to biological pathway validations around 2003. Recently, Fisher et al. have proved the importance of model checking approach by inferring new regulation of signaling crosstalk in C. elegans and confirming the regulation with biological experiments. They took a discrete and state-based approach to explore all possible states of the system underlying vulval precursor cell (VPC fate specification for desired properties. However, since both discrete and continuous features appear to be an indispensable part of biological processes, it is more appropriate to use quantitative models to capture the dynamics of biological systems. Our key motivation of this paper is to establish a quantitative methodology to model and analyze in silico models incorporating the use of model checking approach. Results A novel method of modeling and simulating biological systems with the use of model checking approach is proposed based on hybrid functional Petri net with extension (HFPNe as the framework dealing with both discrete and continuous events. Firstly, we construct a quantitative VPC fate model with 1761 components by using HFPNe. Secondly, we employ two major biological fate determination rules – Rule I and Rule II – to VPC fate model. We then conduct 10,000 simulations for each of 48 sets of different genotypes, investigate variations of cell fate patterns under each genotype, and validate the two rules by comparing three simulation targets consisting of fate patterns obtained from in silico and in vivo experiments. In particular, an evaluation was successfully done by using our VPC fate model to investigate one target derived from biological experiments involving hybrid lineage observations. However, the understandings of hybrid lineages are hard to make on a discrete model because the hybrid lineage occurs when the system comes close to certain thresholds as discussed by Sternberg and Horvitz in

  4. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Webster, R., E-mail: ross.webster07@imperial.ac.uk; Harrison, N. M. [Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Bernasconi, L. [Rutherford Appleton Laboratory, STFC, Harwell Oxford, Didcot OX11 0QX (United Kingdom)

    2015-06-07

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  5. Bayesian error estimation in density-functional theory

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Kaasbjerg, Kristen; Frederiksen, Søren Lund

    2005-01-01

    We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies...

  6. Ant colony optimisation-direct cover: a hybrid ant colony direct cover technique for multi-level synthesis of multiple-valued logic functions

    Science.gov (United States)

    Abd-El-Barr, Mostafa

    2010-12-01

    The use of non-binary (multiple-valued) logic in the synthesis of digital systems can lead to savings in chip area. Advances in very large scale integration (VLSI) technology have enabled the successful implementation of multiple-valued logic (MVL) circuits. A number of heuristic algorithms for the synthesis of (near) minimal sum-of products (two-level) realisation of MVL functions have been reported in the literature. The direct cover (DC) technique is one such algorithm. The ant colony optimisation (ACO) algorithm is a meta-heuristic that uses constructive greediness to explore a large solution space in finding (near) optimal solutions. The ACO algorithm mimics the ant's behaviour in the real world in using the shortest path to reach food sources. We have previously introduced an ACO-based heuristic for the synthesis of two-level MVL functions. In this article, we introduce the ACO-DC hybrid technique for the synthesis of multi-level MVL functions. The basic idea is to use an ant to decompose a given MVL function into a number of levels and then synthesise each sub-function using a DC-based technique. The results obtained using the proposed approach are compared to those obtained using existing techniques reported in the literature. A benchmark set consisting of 50,000 randomly generated 2-variable 4-valued functions is used in the comparison. The results obtained using the proposed ACO-DC technique are shown to produce efficient realisation in terms of the average number of gates (as a measure of chip area) needed for the synthesis of a given MVL function.

  7. Fabrication mechanism and photocatalytic activity for a novel graphene oxide hybrid functionalized with tetrakis-(4-hydroxylphenyl)porphyrin and 1-pyrenesulfonic acid

    Science.gov (United States)

    Luo, Qiang; Ge, Riyue; Kang, Shi-Zhao; Qin, Lixia; Li, Guodong; Li, Xiangqing

    2018-01-01

    A new type of nanohybrid (GO/THPP/PSA) was noncovalently constructed by anchoring 5, 10, 15, 20-tetrakis-(4-hydroxylphenyl)porphyrin (THPP) and 1-pyrenesulfonic acid hydrate (PSA) in graphene oxide (GO). The assembly mechanism of the nanohybrid was explored in detail. The results showed that THPP and PSA were attached in the GO by π-π stacking interaction and hydrogen bond. Compared with pure GO, GO/THPP or GO/PSA, the GO/THPP/PSA nanohybrid showed better photocatalytic activity for hydrogen evolution. The mechanism of electron transfer in the GO/THPP/PSA nanohybrid was investigated. It was shown that light absorption and separation of electron/hole pairs were improved dramatically due to wider light response and multi-channel electrons transfer in the hybrid. The results could initiate new ideas for constructing other graphene-based functionalized materials with high photocatalytic activity.

  8. 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.

  9. An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

    OpenAIRE

    Xu, Xin; Zhang, Qingsong; Muller, Richard P.; Goddard, William A., III

    2005-01-01

    We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee–Yang–Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while per...

  10. Hybrid robust model based on an improved functional link neural network integrating with partial least square (IFLNN-PLS) and its application to predicting key process variables.

    Science.gov (United States)

    He, Yan-Lin; Xu, Yuan; Geng, Zhi-Qiang; Zhu, Qun-Xiong

    2016-03-01

    In this paper, a hybrid robust model based on an improved functional link neural network integrating with partial least square (IFLNN-PLS) is proposed. Firstly, an improved functional link neural network with small norm of expanded weights and high input-output correlation (SNEWHIOC-FLNN) was proposed for enhancing the generalization performance of FLNN. Unlike the traditional FLNN, the expanded variables of the original inputs are not directly used as the inputs in the proposed SNEWHIOC-FLNN model. The original inputs are attached to some small norm of expanded weights. As a result, the correlation coefficient between some of the expanded variables and the outputs is enhanced. The larger the correlation coefficient is, the more relevant the expanded variables tend to be. In the end, the expanded variables with larger correlation coefficient are selected as the inputs to improve the performance of the traditional FLNN. In order to test the proposed SNEWHIOC-FLNN model, three UCI (University of California, Irvine) regression datasets named Housing, Concrete Compressive Strength (CCS), and Yacht Hydro Dynamics (YHD) are selected. Then a hybrid model based on the improved FLNN integrating with partial least square (IFLNN-PLS) was built. In IFLNN-PLS model, the connection weights are calculated using the partial least square method but not the error back propagation algorithm. Lastly, IFLNN-PLS was developed as an intelligent measurement model for accurately predicting the key variables in the Purified Terephthalic Acid (PTA) process and the High Density Polyethylene (HDPE) process. Simulation results illustrated that the IFLNN-PLS could significant improve the prediction performance. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

  11. Design and biological functionality of a novel hybrid Ti-6Al-4V/hydrogel system for reconstruction of bone defects.

    Science.gov (United States)

    Kumar, Alok; Nune, K C; Misra, R D K

    2018-04-01

    We have designed a unique injectable bioactive hydrogel comprising of alginate, gelatin, and nanocrystalline hydroxyapatite and loaded with osteoblasts, with the ability to infiltrate into three-dimensional Ti-6Al-4V scaffolds with interconnected porous architecture, fabricated by electron beam melting. A two-step crosslinking process using the EDC/NHS and CaCl 2 was adopted and found to be effective in the fabrication of cell-loaded hydrogel/Ti-6Al-4V scaffold system. This hybrid Ti-6Al-4V scaffold/hydrogel system was designed for the reconstruction of bone defects, which are difficult to heal in the absence of suitable support materials. The hybrid Ti-6Al-4V/hydrogel system favourably modulated the biological functions, namely, adhesion, proliferation, cell-to-cell, and cell-material communication because of the presence of extracellular matrix-like hydrogel in the interconnected porous structure of 3D printed Ti-6Al-4V scaffold. The hydrogel was cytocompatible, which was proven through live/dead assay, the expression level of prominent proteins for cell adhesion and cytoskeleton, including 3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide (MTT) assay. Furthermore, the high bone formation ability of the hydrogel was confirmed using alkaline phosphatase assay. A high equilibrium water content (~97%) in the hydrogel enables the delivery of cells and bioactive molecules, necessary for bone tissue growth. Although not studied, the presence of hydrogel in the pores of the scaffold can provide the space for the cell migration as well as vascularization through it, required for the effective exchange of nutrients. In conclusion, we underscore that the 3D-printed Ti-6Al-4V scaffold-loaded with bioactive hydrogel to treat the bone defects significantly impacted cellular functions and cell-material interaction. Copyright © 2017 John Wiley & Sons, Ltd.

  12. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

    Science.gov (United States)

    Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

    2015-08-11

    We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.

  13. A hybrid optic-fiber sensor network with the function of self-diagnosis and self-healing

    Science.gov (United States)

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

    2014-11-01

    We develop a hybrid wavelength division multiplexing optical fiber network with distributed fiber-optic sensors and quasi-distributed FBG sensor arrays which detect vibrations, temperatures and strains at the same time. The network has the ability to locate the failure sites automatically designated as self-diagnosis and make protective switching to reestablish sensing service designated as self-healing by cooperative work of software and hardware. The processes above are accomplished by master-slave processors with the help of optical and wireless telemetry signals. All the sensing and optical telemetry signals transmit in the same fiber either working fiber or backup fiber. We take wavelength 1450nm as downstream signal and wavelength 1350nm as upstream signal to control the network in normal circumstances, both signals are sent by a light emitting node of the corresponding processor. There is also a continuous laser wavelength 1310nm sent by each node and received by next node on both working and backup fibers to monitor their healthy states, but it does not carry any message like telemetry signals do. When fibers of two sensor units are completely damaged, the master processor will lose the communication with the node between the damaged ones.However we install RF module in each node to solve the possible problem. Finally, the whole network state is transmitted to host computer by master processor. Operator could know and control the network by human-machine interface if needed.

  14. Multifunctional hybrid coating on titanium towards hydroxyapatite growth: Electrodeposition of tantalum and its molecular functionalization with organophosphonic acids films

    International Nuclear Information System (INIS)

    Arnould, Christelle; Delhalle, Joseph; Mekhalif, Zineb

    2008-01-01

    Titanium and its alloys are base materials used in the dental and orthopaedic fields owing to suitable intrinsic properties: good biocompatibility, high corrosion resistance and excellent mechanical properties. However, the bonding between titanium and bone tissue is not always strong enough and can become a critical problem. In this context, the two main objectives of this paper are the increase of the corrosion resistance and the improvement of the hydroxyapatite (HAp) growth. The surface modification considered here is achieved in three main steps and consists in the elaboration of different inorganic and organic coatings. The first step is the elaboration of electrodeposition of tantalum on the titanium oxide film of a titanium substrate. The second step is the modification of the tantalum oxide coating with organophosphonic acids. The last step is the nucleation and growth of HAP on the outermost layer of the system by immersion in a simulated body fluid. The hybrid coating tantalum oxide/organophosphonic acids/molecular layer is shown to be promising for orthopaedic implants

  15. Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals.

    Science.gov (United States)

    Riffet, Vanessa; Jacquemin, Denis; Cauët, Emilie; Frison, Gilles

    2014-08-12

    We assess the pros and cons of a large panel of DFT exchange-correlation functionals for the prediction of the electronic structure of hydrogen-rich peptide radicals formed after electron attachment on a protonated peptide. Indeed, despite its importance in the understanding of the chemical changes associated with the reduction step, the question of the attachment site of an electron and, more generally, of the reduced species formed in the gas phase through electron-induced dissociation (ExD) processes in mass spectrometry is still a matter of debate. For hydrogen-rich peptide radicals in which several positive groups and low-lying π* orbitals can capture the incoming electron in ExD, inclusion of full Hartree-Fock exchange at long-range interelectronic distance is a prerequisite for an accurate description of the electronic states, thereby excluding several popular exchange-correlation functionals, e.g., B3LYP, M06-2X, or CAM-B3LYP. However, we show that this condition is not sufficient by comparing the results obtained with asymptotically correct range-separated hybrids (M11, LC-BLYP, LC-BPW91, ωB97, ωB97X, and ωB97X-D) and with reference CASSCF-MRCI and EOM-CCSD calculations. The attenuation parameter ω significantly tunes the spin density distribution and the excited states vertical energies. The investigated model structures, ranging from methylammonium to hexapeptide, allow us to obtain a description of the nature and energy of the electronic states, depending on (i) the presence of hydrogen bond(s) around the cationic site(s), (ii) the presence of π* molecular orbitals (MOs), and (iii) the selected DFT approach. It turns out that, in the present framework, LC-BLYP and ωB97 yields the most accurate results.

  16. Multi-step surface functionalization of polyimide based evanescent wave photonic biosensors and application for DNA hybridization by Mach-Zehnder interferometer

    Energy Technology Data Exchange (ETDEWEB)

    Melnik, Eva [Health and Environment Department, Nano Systems, AIT Austrian Institute of Technology GmbH, Donau-City-Strasse 1, 1220 Vienna (Austria); Department of Analytical Chemistry, University of Vienna, Waehringer Strasse 38, 1090 Vienna (Austria); Bruck, Roman [Health and Environment Department, Nano Systems, AIT Austrian Institute of Technology GmbH, Donau-City-Strasse 1, 1220 Vienna (Austria); Hainberger, Rainer, E-mail: rainer.hainberger@ait.ac.at [Health and Environment Department, Nano Systems, AIT Austrian Institute of Technology GmbH, Donau-City-Strasse 1, 1220 Vienna (Austria); Laemmerhofer, Michael, E-mail: michael.laemmerhofer@univie.ac.at [Department of Analytical Chemistry, University of Vienna, Waehringer Strasse 38, 1090 Vienna (Austria)

    2011-08-12

    Highlights: {yields} We realize a biosensing platform for polyimide evanescent photonic wave sensors. {yields} We show that the surface functionalization via silanisation and biotinylation followed by streptavidin immobilization do not destroy or damage the thin polyimide film. {yields} A highly dense streptavidin layer enables the immobilisation of biotinylated ligands such as biotinylated ssDNA for the selective measurement of DNA hybridization. - Abstract: The process of surface functionalization involving silanization, biotinylation and streptavidin bonding as platform for biospecific ligand immobilization was optimized for thin film polyimide spin-coated silicon wafers, of which the polyimide film serves as a wave guiding layer in evanescent wave photonic biosensors. This type of optical sensors make great demands on the materials involved as well as on the layer properties, such as the optical quality, the layer thickness and the surface roughness. In this work we realized the binding of a 3-mercaptopropyl trimethoxysilane on an oxygen plasma activated polyimide surface followed by subsequent derivatization of the reactive thiol groups with maleimide-PEG{sub 2}-biotin and immobilization of streptavidin. The progress of the functionalization was monitored by using different fluorescence labels for optimization of the chemical derivatization steps. Further, X-ray photoelectron spectroscopy and atomic force microscopy were utilized for the characterization of the modified surface. These established analytical methods allowed to derive information like chemical composition of the surface, surface coverage with immobilized streptavidin, as well as parameters of the surface roughness. The proposed functionalization protocol furnished a surface density of 144 fmol mm{sup -2} streptavidin with good reproducibility (13.9% RSD, n = 10) and without inflicted damage to the surface. This surface modification was applied to polyimide based Mach-Zehnder interferometer

  17. 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.

  18. Hybrid reactors

    International Nuclear Information System (INIS)

    Moir, R.W.

    1980-01-01

    The rationale for hybrid fusion-fission reactors is the production of fissile fuel for fission reactors. A new class of reactor, the fission-suppressed hybrid promises unusually good safety features as well as the ability to support 25 light-water reactors of the same nuclear power rating, or even more high-conversion-ratio reactors such as the heavy-water type. One 4000-MW nuclear hybrid can produce 7200 kg of 233 U per year. To obtain good economics, injector efficiency times plasma gain (eta/sub i/Q) should be greater than 2, the wall load should be greater than 1 MW.m -2 , and the hybrid should cost less than 6 times the cost of a light-water reactor. Introduction rates for the fission-suppressed hybrid are usually rapid

  19. Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

    Science.gov (United States)

    Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

    2018-04-01

    Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

  20. Effects of Bonding Types and Functional Groups on CO 2 Capture using Novel Multiphase Systems of Liquid-like Nanoparticle Organic Hybrid Materials

    KAUST Repository

    Lin, Kun-Yi Andrew

    2011-08-01

    Novel liquid-like nanoparticle organic hybrid materials (NOHMs) which possess unique features including negligible vapor pressure and a high degree of tunability were synthesized and their physical and chemical properties as well as CO 2 capture capacities were investigated. NOHMs can be classified based on the synthesis methods involving different bonding types, the existence of linkers, and the addition of task-specific functional groups including amines for CO 2 capture. As a canopy of polymeric chains was grafted onto the nanoparticle cores, the thermal stability of the resulting NOHMs was improved. In order to isolate the entropy effect during CO 2 capture, NOHMs were first prepared using polymers that do not contain functional groups with strong chemical affinity toward CO 2. However, it was found that even ether groups on the polymeric canopy contributed to CO 2 capture in NOHMs via Lewis acid-base interactions, although this effect was insignificant compared to the effect of task-specific functional groups such as amine. In all cases, a higher partial pressure of CO 2 was more favorable for CO 2 capture, while a higher temperature caused an adverse effect. Multicyclic CO 2 capture tests confirmed superior recyclability of NOHMs and NOHMs also showed a higher selectivity toward CO 2 over N 2O, O 2 and N 2. © 2011 American Chemical Society.

  1. Synthesis, hybridization characteristics, and fluorescence properties of oligonucleotides modified with nucleobase-functionalized locked nucleic acid adenosine and cytidine monomers.

    Science.gov (United States)

    Kaura, Mamta; Kumar, Pawan; Hrdlicka, Patrick J

    2014-07-03

    Conformationally restricted nucleotides such as locked nucleic acid (LNA) are very popular as affinity-, specificity-, and stability-enhancing modifications in oligonucleotide chemistry to produce probes for nucleic acid targeting applications in molecular biology, biotechnology, and medicinal chemistry. Considerable efforts have been devoted in recent years to optimize the biophysical properties of LNA through additional modification of the sugar skeleton. We recently introduced C5-functionalization of LNA uridines as an alternative and synthetically more straightforward approach to improve the biophysical properties of LNA. In the present work, we set out to test the generality of this concept by studying the characteristics of oligonucleotides modified with four different C5-functionalized LNA cytidine and C8-functionalized LNA adenosine monomers. The results strongly suggest that C5-functionalization of LNA pyrimidines is indeed a viable approach for improving the binding affinity, target specificity, and/or enzymatic stability of LNA-modified ONs, whereas C8-functionalization of LNA adenosines is detrimental to binding affinity and specificity. These insights will impact the future design of conformationally restricted nucleotides for nucleic acid targeting applications.

  2. An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

    Science.gov (United States)

    Xu, Xin; Zhang, Qingsong; Muller, Richard P.; Goddard, William A.

    2005-01-01

    We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee-Yang-Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated with the extended G2 set of atoms and molecules. Thus X3LYP greatly enlarges the field of applications for density functional theory. In particular the success of X3LYP in describing the water dimer (with Re and De within the error bars of the most accurate determinations) makes it an excellent candidate for predicting accurate ligand-protein and ligand-DNA interactions.

  3. Study of the fast electron distribution function in lower hybrid and electron cyclotron current driven plasmas in the WT-3 tokamak

    International Nuclear Information System (INIS)

    Ogura, K.; Tanaka, H.; Ide, S.

    1991-01-01

    The distribution function f(p-vector) of fast electrons produced by lower hybrid current drive (LHCD) is investigated in the WT-3 tokamak, using a combination of measurements of the hard X-ray (HXR) angular distribution with respect to the toroidal magnetic field and observations of the HXR radial profile. The data obtained indicate the formation of a plateau-like region in f(p-vector) which corresponds to a region of resonant interaction between the lower hybrid (LH) wave and the electrons. The energy of the fast electrons in the peripheral plasma region is observed to be higher than that in the central plasma region under operational conditions with a high plasma current (I p ≥ 80 kA). At low current (I p < or approx. 50 kA), however, the energy of fast electrons is constant along the plasma radius. In the current ramp-up phase, fast electrons are generated in the directions normal to and opposite to the LH wave propagation. The latter case is ascribed to a negatively biased toroidal electric field induced by the current ramp-up. To study the characteristic change of f(p-vector) for various current drive mechanisms, HXR measurements are performed in electron cyclotron current driven (ECCD) plasma and in Ohmic heating (OH) plasma. In ECCD plasma, the perpendicular energy of fast electrons increases, which indicates that fast electrons are accelerated perpendicularly by electron cyclotron heating. In both LHCD and ECCD plasmas, fast electrons flow in the direction opposite to the wave propagation, while no such fast electrons are formed in OH plasma. (author). 33 refs, 16 figs, 1 tab

  4. A hybrid self-adaptive Particle Swarm Optimization–Genetic Algorithm–Radial Basis Function model for annual electricity demand prediction

    International Nuclear Information System (INIS)

    Yu, Shiwei; Wang, Ke; Wei, Yi-Ming

    2015-01-01

    Highlights: • A hybrid self-adaptive PSO–GA-RBF model is proposed for electricity demand prediction. • Each mixed-coding particle is composed by two coding parts of binary and real. • Five independent variables have been selected to predict future electricity consumption in Wuhan. • The proposed model has a simpler structure or higher estimating precision than other ANN models. • No matter what the scenario, the electricity consumption of Wuhan will grow rapidly. - Abstract: The present study proposes a hybrid Particle Swarm Optimization and Genetic Algorithm optimized Radial Basis Function (PSO–GA-RBF) neural network for prediction of annual electricity demand. In the model, each mixed-coding particle (or chromosome) is composed of two coding parts, binary and real, which optimizes the structure of the RBF by GA operation and the parameters of the basis and weights by a PSO–GA implementation. Five independent variables have been selected to predict future electricity consumption in Wuhan by using optimized networks. The results shows that (1) the proposed PSO–GA-RBF model has a simpler network structure (fewer hidden neurons) or higher estimation precision than other selected ANN models; and (2) no matter what the scenario, the electricity consumption of Wuhan will grow rapidly at average annual growth rates of about 9.7–11.5%. By 2020, the electricity demand in the planning scenario, the highest among the scenarios, will be 95.85 billion kW h. The lowest demand is estimated for the business-as-usual scenario, and will be 88.45 billion kW h

  5. Hybrid joining of polyamide and hydrogenated acrylonitrile butadiene rubber through heat-resistant functional layer of silane coupling agent

    Science.gov (United States)

    Sang, Jing; Sato, Riku; Aisawa, Sumio; Hirahara, Hidetoshi; Mori, Kunio

    2017-08-01

    A simple, direct adhesion method was developed to join polyamide (PA6) to hydrogenated acrylonitrile butadiene rubber (HNBR) by grafting a functional layer of a silane coupling agent on plasma functionalized PA6 surfaces. The functional layer of the silane coupling agent was prepared using a self-assembly method, which greatly improved the heat resistance of PA6 from 153 °C up to 325 °C and the resulting PA6/HNBR joints showed excellent adhesion properties with cohesive failure between PA6 and HNBR. X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and nanoscale infrared microscopy and chemical imaging (Nano-IR, AFM-IR) were employed to characterize the surfaces and interfaces. The Nano-IR analysis method was employed for the first time to analyze the chemical structures of the adhesion interfaces between different materials and to establish the interface formation mechanism. This study is of significant value for interface research and the study of adhesion between resins and rubbers. There is a promising future for heat-resistant functional layers on resin surfaces, with potential application in fuel hose composite materials for the automotive and aeronautical industries.

  6. Radiation-Engineered Functionalized Nanogels as Platform for Biomedical Nanocarriers and Bio-Hybrid, Hierarchically Assembled Nanostructures

    International Nuclear Information System (INIS)

    Dispenza, C.; Sabatino, M.-A.; Alessi, S.; Spadaro, G.

    2011-01-01

    Radiation technologies can be considered as choice methodologies for the creation of new functional materials at the nanoscale, the challenge being now the integration of these and other novel nanomaterials into new materials and products. The possibility of generating nanoscalar PVP-based hydrogels particles, with reactive functional groups for subsequent bioconjugation, using industrial type accelerators has been demonstrated. These functional nanoparticles are under evaluation as nanocarriers for targeted release of drugs, but can also be considered as useful building blocks for the assembly of nanostructured materials with controlled architecture. In particular, molecular recognition strategies can be developed to tailor the structural and functional properties of the composite by attaching complementary sequences of molecules from biological source (peptides or oligonucleotides) that will tie nanoparticles together. Under the present CRP, biodegradable nanoparticles will be developed using xyloglucan, a relatively inexpensive polysaccharide as base material, in alternative to PVP. Chemical modification of xyloglucan will be attempted with the purpose of generating radiation cleavable crosslinked micro/nanoparticles. These micro/nanoparticles will incorporate stabilizers (antioxidants, such as quercetin) or pro-degrading agents (enzymes) and will be either dispersed into a biodegradable film forming polymer or self-assembled to form a supramolecular networked film or scaffold. For the purpose, suitable surface modification will be pursued either to promote compatibilisation with the matrix polymer or to efficiently drive the self-assembly process. UV or quantum beam irradiation will be investigated as trigger for the release of the entrapped actives from micro/nanoparticles. (author)

  7. Radiation-Engineered Functionalized Nanogels as Platform for Biomedical Nanocarriers and Bio-Hybrid, Hierarchically Assembled Nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Dispenza, C.; Sabatino, M. -A.; Alessi, S.; Spadaro, G.

    2011-07-01

    Radiation technologies can be considered as choice methodologies for the creation of new functional materials at the nanoscale, the challenge being now the integration of these and other novel nanomaterials into new materials and products. The possibility of generating nanoscalar PVP-based hydrogels particles, with reactive functional groups for subsequent bioconjugation, using industrial type accelerators has been demonstrated. These functional nanoparticles are under evaluation as nanocarriers for targeted release of drugs, but can also be considered as useful building blocks for the assembly of nanostructured materials with controlled architecture. In particular, molecular recognition strategies can be developed to tailor the structural and functional properties of the composite by attaching complementary sequences of molecules from biological source (peptides or oligonucleotides) that will tie nanoparticles together. Under the present CRP, biodegradable nanoparticles will be developed using xyloglucan, a relatively inexpensive polysaccharide as base material, in alternative to PVP. Chemical modification of xyloglucan will be attempted with the purpose of generating radiation cleavable crosslinked micro/nanoparticles. These micro/nanoparticles will incorporate stabilizers (antioxidants, such as quercetin) or pro-degrading agents (enzymes) and will be either dispersed into a biodegradable film forming polymer or self-assembled to form a supramolecular networked film or scaffold. For the purpose, suitable surface modification will be pursued either to promote compatibilisation with the matrix polymer or to efficiently drive the self-assembly process. UV or quantum beam irradiation will be investigated as trigger for the release of the entrapped actives from micro/nanoparticles. (author)

  8. Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals

    Science.gov (United States)

    Golze, Dorothea; Benedikter, Niels; Iannuzzi, Marcella; Wilhelm, Jan; Hutter, Jürg

    2017-01-01

    An integral scheme for the efficient evaluation of two-center integrals over contracted solid harmonic Gaussian functions is presented. Integral expressions are derived for local operators that depend on the position vector of one of the two Gaussian centers. These expressions are then used to derive the formula for three-index overlap integrals where two of the three Gaussians are located at the same center. The efficient evaluation of the latter is essential for local resolution-of-the-identity techniques that employ an overlap metric. We compare the performance of our integral scheme to the widely used Cartesian Gaussian-based method of Obara and Saika (OS). Non-local interaction potentials such as standard Coulomb, modified Coulomb, and Gaussian-type operators, which occur in range-separated hybrid functionals, are also included in the performance tests. The speed-up with respect to the OS scheme is up to three orders of magnitude for both integrals and their derivatives. In particular, our method is increasingly efficient for large angular momenta and highly contracted basis sets.

  9. Functional separation of oxidation–reduction reactions and electron transport in PtRu/ND and conductive additive hybrid electrocatalysts during methanol oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yan; Wang, Yanhui [State Key Laboratory of Metastable Materials Science and Technology, College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Bian, Linyan [College of Physics and Chemistry, Henan Polytechnic University, Jiaozuo, Henan 454000 (China); Lu, Rui [State Key Laboratory of Metastable Materials Science and Technology, College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Zang, Jianbing, E-mail: jbzang@ysu.edu.cn [State Key Laboratory of Metastable Materials Science and Technology, College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004 (China)

    2016-02-28

    Graphical abstract: - Highlights: • Functional separation of reactions and electron transport in PtRu/ND + AB (or CNT). • A conductive network was formed after the addition of AB or CNT. • PtRu/ND + AB (or CNT) exhibited enhanced activity and stability than PtRu/ND. - Abstract: Undoped nanodiamond (ND) supported PtRu (PtRu/ND) electrocatalyst for methanol oxidation reactions (MOR) in direct methanol fuel cells was prepared by a microwave-assisted polyol reduction method. Sp{sup 3}-bonded ND possesses high electrochemical stability but low conductivity, while sp{sup 2}-bonded carbon nanomaterials with high conductivity are prone to oxidation. Therefore, the functions of the supporting material were separated in this study. ND (sp{sup 3}), as a support, and AB or CNTs (sp{sup 2}), as a conductive additive, were combined to form the hybrid electrocatalysts PtRu/ND + AB and PtRu/ND + CNT for MOR. The morphology of the electrocatalysts was characterized by scanning electron microscopy and electrochemical measurements were performed using an electrochemical workstation. The results indicated that the electrocatalytic activity of PtRu/ND for MOR was improved with the addition of AB or CNTs as a conductive additive. Moreover, adding CNTs to PtRu/ND as a conductive additive showed better electrocatalytic activities than adding AB, which can be ascribed to the better electron-transfer ability of CNTs.

  10. 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...

  11. Multimodal Discrimination of Schizophrenia Using Hybrid Weighted Feature Concatenation of Brain Functional Connectivity and Anatomical Features with an Extreme Learning Machine

    Directory of Open Access Journals (Sweden)

    Muhammad Naveed Iqbal Qureshi

    2017-09-01

    Full Text Available Multimodal features of structural and functional magnetic resonance imaging (MRI of the human brain can assist in the diagnosis of schizophrenia. We performed a classification study on age, sex, and handedness-matched subjects. The dataset we used is publicly available from the Center for Biomedical Research Excellence (COBRE and it consists of two groups: patients with schizophrenia and healthy controls. We performed an independent component analysis and calculated global averaged functional connectivity-based features from the resting-state functional MRI data for all the cortical and subcortical anatomical parcellation. Cortical thickness along with standard deviation, surface area, volume, curvature, white matter volume, and intensity measures from the cortical parcellation, as well as volume and intensity from sub-cortical parcellation and overall volume of cortex features were extracted from the structural MRI data. A novel hybrid weighted feature concatenation method was used to acquire maximal 99.29% (P < 0.0001 accuracy which preserves high discriminatory power through the weight of the individual feature type. The classification was performed by an extreme learning machine, and its efficiency was compared to linear and non-linear (radial basis function support vector machines, linear discriminant analysis, and random forest bagged tree ensemble algorithms. This article reports the predictive accuracy of both unimodal and multimodal features after 10-by-10-fold nested cross-validation. A permutation test followed the classification experiment to assess the statistical significance of the classification results. It was concluded that, from a clinical perspective, this feature concatenation approach may assist the clinicians in schizophrenia diagnosis.

  12. Nature of Interlayer Binding and Stacking of sp–sp 2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

    International Nuclear Information System (INIS)

    Shin, Hyeondeok; Lee, Hoonkyung; Heinonen, Olle; Benali, Anouar; Kwon, Yongkyung

    2017-01-01

    α-graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is different from that of graphene. Similar to graphene, α-graphyne can be stacked in bilayers with two stable configurations, but the different stackings have very different electronic structures: one is predicted to have gapless parabolic bands and the other a tunable bandgap which is attractive for applications. In order to realize applications, it is crucial to understand which stacking is more stable. This is difficult to model, as the stability is a result of weak interlayer van der Waals interactions which are not well captured by density functional theory (DFT). We have used quantum Monte Carlo simulations that accurately include van der Waals interactions to calculate the interlayer binding energy of bilayer graphyne and to determine its most stable stacking mode. Our results show that inter-layer bindings of sp- and sp2-bonded carbon networks are significantly underestimated in a Kohn-Sham DFT approach, even with an exchange-correlation potential corrected to include, in some approximation, van der Waals interactions. Finally, our quantum Monte Carlo calculations reveal that the interlayer binding energy difference between the two stacking modes is only 0.9(4) eV/atom. From this we conclude that the two stable stacking modes of bilayer α-graphyne are almost degenerate with each other, and both will occur with about the same probability at room temperature unless there is a synthesis path that prefers one stacking over the other.

  13. Engineered hybrid cardiac patches with multifunctional electronics for online monitoring and regulation of tissue function.

    Science.gov (United States)

    Feiner, Ron; Engel, Leeya; Fleischer, Sharon; Malki, Maayan; Gal, Idan; Shapira, Assaf; Shacham-Diamand, Yosi; Dvir, Tal

    2016-06-01

    In cardiac tissue engineering approaches to treat myocardial infarction, cardiac cells are seeded within three-dimensional porous scaffolds to create functional cardiac patches. However, current cardiac patches do not allow for online monitoring and reporting of engineered-tissue performance, and do not interfere to deliver signals for patch activation or to enable its integration with the host. Here, we report an engineered cardiac patch that integrates cardiac cells with flexible, freestanding electronics and a 3D nanocomposite scaffold. The patch exhibited robust electronic properties, enabling the recording of cellular electrical activities and the on-demand provision of electrical stimulation for synchronizing cell contraction. We also show that electroactive polymers containing biological factors can be deposited on designated electrodes to release drugs in the patch microenvironment on demand. We expect that the integration of complex electronics within cardiac patches will eventually provide therapeutic control and regulation of cardiac function.

  14. Hybrid composites

    CSIR Research Space (South Africa)

    Jacob John, Maya

    2009-04-01

    Full Text Available mixed short sisal/glass hybrid fibre reinforced low density polyethylene composites was investigated by Kalaprasad et al [25].Chemical surface modifications such as alkali, acetic anhydride, stearic acid, permanganate, maleic anhydride, silane...

  15. Hybrid joining of polyamide and hydrogenated acrylonitrile butadiene rubber through heat-resistant functional layer of silane coupling agent

    Energy Technology Data Exchange (ETDEWEB)

    Sang, Jing; Sato, Riku [Department of Frontier Materials and Function Engineering, Graduate School of Engineering, Iwate University, 4-3-5 Ueda, Morioka 020-8551 (Japan); Aisawa, Sumio, E-mail: aisawa@iwate-u.ac.jp [Department of Frontier Materials and Function Engineering, Graduate School of Engineering, Iwate University, 4-3-5 Ueda, Morioka 020-8551 (Japan); Hirahara, Hidetoshi [Department of Frontier Materials and Function Engineering, Graduate School of Engineering, Iwate University, 4-3-5 Ueda, Morioka 020-8551 (Japan); Mori, Kunio [Department of Frontier Materials and Function Engineering, Graduate School of Engineering, Iwate University, 4-3-5 Ueda, Morioka 020-8551 (Japan); Sulfur Chemical Institute, 210, Collabo MIU, 4-3-5, Ueda, Morioka 020-0066 (Japan)

    2017-08-01

    Highlights: • We modify PA6 surface using silane coupling agent layer of APTMS to link HNBR. • APTMS greatly improved heat resistance of PA6 from 153 °C up to 325 °C. • A PA6/HNBR joined body was obtained, and it exhibits high adhesion strength with cohesive failure. • Chemical structures of the adhesion interfaces of PA6/HNBR were confirmed by Nano-IR. - Abstract: A simple, direct adhesion method was developed to join polyamide (PA6) to hydrogenated acrylonitrile butadiene rubber (HNBR) by grafting a functional layer of a silane coupling agent on plasma functionalized PA6 surfaces. The functional layer of the silane coupling agent was prepared using a self-assembly method, which greatly improved the heat resistance of PA6 from 153 °C up to 325 °C and the resulting PA6/HNBR joints showed excellent adhesion properties with cohesive failure between PA6 and HNBR. X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and nanoscale infrared microscopy and chemical imaging (Nano-IR, AFM-IR) were employed to characterize the surfaces and interfaces. The Nano-IR analysis method was employed for the first time to analyze the chemical structures of the adhesion interfaces between different materials and to establish the interface formation mechanism. This study is of significant value for interface research and the study of adhesion between resins and rubbers. There is a promising future for heat-resistant functional layers on resin surfaces, with potential application in fuel hose composite materials for the automotive and aeronautical industries.

  16. Hybrid intermediaries

    OpenAIRE

    Cetorelli, Nicola

    2014-01-01

    I introduce the concept of hybrid intermediaries: financial conglomerates that control a multiplicity of entity types active in the "assembly line" process of modern financial intermediation, a system that has become known as shadow banking. The complex bank holding companies of today are the best example of hybrid intermediaries, but I argue that financial firms from the "nonbank" space can just as easily evolve into conglomerates with similar organizational structure, thus acquiring the cap...

  17. Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

    Science.gov (United States)

    Teixeira, Filipe; Melo, André; Cordeiro, M. Natália D. S.

    2010-09-01

    A linear least-squares methodology was used to determine the vibrational scaling factors for the X3LYP density functional. Uncertainties for these scaling factors were calculated according to the method devised by Irikura et al. [J. Phys. Chem. A 109, 8430 (2005)]. The calibration set was systematically partitioned according to several of its descriptors and the scaling factors for X3LYP were recalculated for each subset. The results show that the scaling factors are only significant up to the second digit, irrespective of the calibration set used. Furthermore, multivariate statistical analysis allowed us to conclude that the scaling factors and the associated uncertainties are independent of the size of the calibration set and strongly suggest the practical impossibility of obtaining vibrational scaling factors with more than two significant digits.

  18. Ranking factors involved in product design using a hybrid model of Quality Function Deployment, Data Envelopment Analysis and TOPSIS technique

    Directory of Open Access Journals (Sweden)

    Davood Feiz

    2014-08-01

    Full Text Available Quality function deployment (QFD is one such extremely important quality management tool, which is useful in product design and development. Traditionally, QFD rates the design requirements (DRs with respect to customer requirements, and aggregates the rating to get relative importance score of DRs. An increasing number of studies emphasize on the need to incorporate additional factors, such as cost and environmental impact, while calculating the relative importance of DRs. However, there are different methodologies for driving the relative importance of DRs, when several additional factors are considered. TOPSIS (technique for order preferences by similarity to ideal solution is suggested for the purpose of the research. This research proposes new approach of TOPSIS for considering the rating of DRs with respect to CRs, and several additional factors, simultaneously. Proposed method is illustrated using by step-by-step procedure. The proposed methodology was applied for the Sanam Electronic Company in Iran.

  19. Multicomponent density functional theory embedding formulation

    Energy Technology Data Exchange (ETDEWEB)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave, Urbana, Illinois 61801 (United States)

    2016-07-28

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  20. Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

    Science.gov (United States)

    Gerosa, M.; E Bottani, C.; Di Valentin, C.; Onida, G.; Pacchioni, G.

    2018-01-01

    Understanding the electronic structure of metal oxide semiconductors is crucial to their numerous technological applications, such as photoelectrochemical water splitting and solar cells. The needed experimental and theoretical knowledge goes beyond that of pristine bulk crystals, and must include the effects of surfaces and interfaces, as well as those due to the presence of intrinsic defects (e.g. oxygen vacancies), or dopants for band engineering. In this review, we present an account of the recent efforts in predicting and understanding the optoelectronic properties of oxides using ab initio theoretical methods. In particular, we discuss the performance of recently developed dielectric-dependent hybrid functionals, providing a comparison against the results of many-body GW calculations, including G 0 W 0 as well as more refined approaches, such as quasiparticle self-consistent GW. We summarize results in the recent literature for the band gap, the band level alignment at surfaces, and optical transition energies in defective oxides, including wide gap oxide semiconductors and transition metal oxides. Correlated transition metal oxides are also discussed. For each method, we describe successes and drawbacks, emphasizing the challenges faced by the development of improved theoretical approaches. The theoretical section is preceded by a critical overview of the main experimental techniques needed to characterize the optoelectronic properties of semiconductors, including absorption and reflection spectroscopy, photoemission, and scanning tunneling spectroscopy (STS).

  1. Hybrid density functional theory study of Cu(In1−xGaxSe2 band structure for solar cell application

    Directory of Open Access Journals (Sweden)

    Xu-Dong Chen

    2014-08-01

    Full Text Available Cu(In1−xGaxSe2 (CIGS alloy based thin film photovoltaic solar cells have attracted more and more attention due to its large optical absorption coefficient, long term stability, low cost and high efficiency. However, the previous theoretical investigation of this material with first principle calculation cannot fulfill the requirement of experimental development, especially the accurate description of band structure and density of states. In this work, we use first principle calculation based on hybrid density functional theory to investigate the feature of CIGS, with B3LYP applied in the CuIn1−xGaxSe2 stimulation of the band structure and density of states. We report the simulation of the lattice parameter, band gap and chemical composition. The band gaps of CuGaSe2, CuIn0.25Ga0.75Se2, CuIn0.5Ga0.5Se2, CuIn0.75Ga0.25Se2 and CuInSe2 are obtained as 1.568 eV, 1.445 eV, 1.416 eV, 1.275 eV and 1.205 eV according to our calculation, which agree well with the available experimental values. The band structure of CIGS is also in accordance with the current theory.

  2. Structural, magnetic, electronic and optical properties of PuC and PuC{sub 0.75}: A hybrid density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Rong [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); College of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing 400074 (China); Tang, Bin [School of Business Administration, Chongqing City Management College, Chongqing 401331 (China); Gao, Tao, E-mail: gaotao@scu.edu.cn [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Ao, BingYun, E-mail: aobingyun@caep.cn [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China)

    2016-05-15

    We perform first principles calculations to investigate the structural, magnetic, electronic and optical properties of PuC and PuC{sub 0.75}. Furthermore, we examine the influence of carbon non-stoichiometry on plutonium monocarbide. For the treatment of strongly correlated electrons, the hybrid density functionals like PBE0, Fock-0.25 are used and we compare the results with the generalized gradient approximation (GGA), local density approximation (LDA), LDA + U and experimental ones. The optimized lattice constant a{sub 0} = 4.961 Å for PuC in the Fock-0.25 scheme is the most close to the experimental data. The ground states of PuC and PuC{sub 0.75} are found to be anti-ferromagnetic. Our results indicate that additional removal of a C atom make lattice contract and new DOS peak appear in the near-Fermi region. We also compute and compare the optical properties of PuC and PuC{sub 0.75}. The difference in optical properties between PuC and PuC{sub 0.75} should also be the influence of carbon vacancies.

  3. Decline of prefrontal cortical-mediated executive functions but attenuated delay discounting in aged Fischer 344 × brown Norway hybrid rats.

    Science.gov (United States)

    Hernandez, Caesar M; Vetere, Lauren M; Orsini, Caitlin A; McQuail, Joseph A; Maurer, Andrew P; Burke, Sara N; Setlow, Barry; Bizon, Jennifer L

    2017-12-01

    Despite the fact that prefrontal cortex (PFC) function declines with age, aged individuals generally show an enhanced ability to delay gratification, as evident by less discounting of delayed rewards in intertemporal choice tasks. The present study was designed to evaluate relationships between 2 aspects of PFC-dependent cognition (working memory and cognitive flexibility) and intertemporal choice in young (6 months) and aged (24 months) Fischer 344 × brown Norway F1 hybrid rats. Rats were also evaluated for motivation to earn rewards using a progressive ratio task. As previously reported, aged rats showed attenuated discounting of delayed rewards, impaired working memory, and impaired cognitive flexibility compared with young. Among aged rats, greater choice of delayed reward was associated with preserved working memory, impaired cognitive flexibility, and less motivation to work for food. These relationships suggest that age-related changes in PFC and incentive motivation contribute to variance in intertemporal choice within the aged population. Cognitive impairments mediated by PFC are unlikely, however, to fully account for the enhanced ability to delay gratification that accompanies aging. Copyright © 2017 Elsevier Inc. All rights reserved.

  4. Improved Work Function of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonic acid) and its Effect on Hybrid Silicon/Organic Heterojunction Solar Cells

    Science.gov (United States)

    Shen, Xiaojuan; Chen, Ling; Pan, Jianmei; Hu, Yue; Li, Songjun; Zhao, Jie

    2016-11-01

    Hybrid silicon/organic solar cells have been recently extensively investigated due to their simple structure and low-cost fabrication process. However, the efficiency of the solar cells is greatly limited by the barrier height as well as the carrier recombination at the silicon/organic interface. In this work, hydrochloroplatinic acid (H2PtCl6) is employed into the poly(3,4-ethlenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) solution, and the work function (WF) of the PEDOT:PSS layer has been successfully improved. Based on the Pt-modified PEDOT:PSS layer, the efficiency of the silicon/PEDOT:PSS cell can be increased to 11.46%, corresponding to 20% enhancement to the one without platinum (Pt) modification. Theoretical and experimental results show that, when increasing the WF of the PEDO:PSS layer, the barrier height between the silicon/PEDOT:PSS interface can be effectively enhanced. Meanwhile, the carrier recombination at the interface is significantly reduced. These results can contribute to better understanding of the interfacial mechanism of silicon/PEDOT:PSS interface, and further improving the device performance of silicon/organic solar cells.

  5. 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.

  6. 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.

  7. New density functional theory approaches for enabling prediction of chemical and physical properties of plutonium and other actinides.

    Energy Technology Data Exchange (ETDEWEB)

    Mattsson, Ann Elisabet

    2012-01-01

    this functional the Harmonic Oscillator Gas is providing the necessary reference system for the strong correlation and localization occurring in actinides. Preliminary testing shows that the new Hao-Armiento-Mattsson (HAM) functional gives a trend towards improved results for the crystalline copper oxide test system we have chosen. This test system exhibits the same exchange-correlation physics as the actinide systems do, but without the relativistic effects, giving access to a pure testing ground for functionals. During the work important insights have been gained. An example is that currently available functionals, contrary to common belief, make large errors in so called hybridization regions where electrons from different ions interact and form new states. Together with the new understanding of functional issues, the Dirac implementation into the RSPt code will permit us to gain more fundamental understanding, both quantitatively and qualitatively, of materials of importance for Sandia and the rest of the Nuclear Weapons complex.

  8. 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.

  9. Dispensing-based bioprinting of mechanically-functional hybrid scaffolds with vessel-like channels for tissue engineering applications - A brief review.

    Science.gov (United States)

    Naghieh, Saman; Sarker, Md; Izadifar, Mohammad; Chen, Xiongbiao

    2018-02-01

    Over the past decades, significant progress has been achieved in the field of tissue engineering (TE) to restore/repair damaged tissues or organs and, in this regard, scaffolds made from biomaterials have played a critical role. Notably, recent advances in biomaterials and three-dimensional (3D) printing have enabled the manipulation of two or more biomaterials of distinct, yet complementary, mechanical and/or biological properties to form so-called hybrid scaffolds mimicking native tissues. Among various biomaterials, hydrogels synthesized to incorporate living cells and/or biological molecules have dominated due to their hydrated tissue-like environment. Moreover, dispensing-based bioprinting has evolved to the point that it can now be used to create hybrid scaffolds with complex structures. However, the complexities associated with multi-material bioprinting and synthesis of hydrogels used for hybrid scaffolds pose many challenges for their fabrication. This paper presents a brief review of dispensing-based bioprinting of hybrid scaffolds for TE applications. The focus is on the design and fabrication of hybrid scaffolds, including imaging techniques, potential biomaterials, physical architecture, mechanical properties, cell viability, and the importance of vessel-like channels. The key issues and challenges for dispensing-based bioprinting of hybrid scaffolds are also identified and discussed along with recommendations for future research directions. Addressing these issues will significantly enhance the design and fabrication of hybrid scaffolds to and pave the way for translating them into clinical applications. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Internalisation of hybrid titanium dioxide/para-amino benzoic acid nanoparticles in human dendritic cells did not induce toxicity and changes in their functions.

    Science.gov (United States)

    Migdal, Camille; Rahal, Raed; Rubod, Alain; Callejon, Sylvie; Colomb, Evelyne; Atrux-Tallau, Nicolas; Haftek, Marek; Vincent, Claude; Serres, Mireille; Daniele, Stéphane

    2010-11-10

    Nanoparticles (NPs) have been reported to penetrate into human skin through lesional skin or follicular structures. Therefore, their ability to interact with dendritic cell (DC) was investigated using DCs generated from monocytes (mono-DCs). Hybrid titanium dioxide/para-amino benzoic acid (TiO(2)/PABA) NPs did not induce any cell toxicity. NPs were internalised into DCs through macropinocytosis and not by a receptor-mediated mechanism. Confocal microscopy showed that NPs were not detected in the nucleus. These data are confirmed by electronic microscopy which demonstrated that hybrid NPs were rapidly in contact with cellular membrane and localised into cytoplasmic vesicles without colocalisation with clathrin-coated vesicles. Hybrid NPs did not induce CD86 or HLA-DR overexpression or cytokine secretion (IL-8 and TNF-α) indicating no DC activation. Internalisation of hybrid NPs did not modify DC response towards sensitisers such as nickel and thimerosal or LPS used as positive controls. Moreover, hybrid NPs did not induce any oxidative stress implicated in DC activation process. After mono-DC irradiation by ultraviolet A (UVA), hybrid NP-treated cells did not produce UVA-induced reactive oxygen species (ROS) and exhibited a better cell viability compared with UVA-irradiated control cells, suggesting a protecting effect of hybrid TiO(2)/PABA NPs against UVA-induced ROS. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

  11. Clinical evaluation of whole-body oncologic PET with time-of-flight and point-spread function for the hybrid PET/MR system.

    Science.gov (United States)

    Shang, Kun; Cui, Bixiao; Ma, Jie; Shuai, Dongmei; Liang, Zhigang; Jansen, Floris; Zhou, Yun; Lu, Jie; Zhao, Guoguang

    2017-08-01

    Hybrid positron emission tomography/magnetic resonance (PET/MR) imaging is a new multimodality imaging technology that can provide structural and functional information simultaneously. The aim of this study was to investigate the effects of the time-of-flight (TOF) and point-spread function (PSF) on small lesions observed in PET/MR images from clinical patient image sets. This study evaluated 54 small lesions in 14 patients who had undergone 18 F-fluorodeoxyglucose (FDG) PET/MR. Lesions up to 30mm in diameter were included. The PET data were reconstructed with a baseline ordered-subsets expectation-maximization (OSEM) algorithm, OSEM+PSF, OSEM+TOF and OSEM+TOF+PSF. PET image quality and small lesions were visually evaluated and scored by a 3-point scale. A quantitative analysis was then performed using the mean and maximum standardized uptake value (SUV) of the small lesions (SUV mean and SUV max ). The lesions were divided into two groups according to the long-axis diameter and the location respectively and evaluated with each reconstruction algorithm. We also evaluated the background signal by analyzing the SUV liver . OSEM+TOF+PSF provided the highest value and OSEM+TOF or PSF showed a higher value than OSEM for the visual assessment and quantitative analysis. The combination of TOF and PSF increased the SUV mean by 26.6% and the SUV max by 30.0%. The SUV liver was not influenced by PSF or TOF. For the OSEM+TOF+PSF model, the change in SUV mean and SUV max for lesions PET/MR images, potentially improving small lesion detectability. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. 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.

  13. Formation of solid thorium monoxide at near-ambient conditions as observed by neutron reflectometry and interpreted by screened hybrid functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    He, Heming [Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Majewski, Jaroslaw, E-mail: jarek@lanl.gov [MPA/CINT/Lujan Neutron Scattering Center, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Department of Chemical Engineering, University of California Davis, Davis, CA 95616 (United States); Allred, David D., E-mail: dda@byu.edu [Department of Physics and Astronomy, Brigham Young University Provo, UT 84602 (United States); Wang, Peng [MPA/CINT/Lujan Neutron Scattering Center, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Wen, Xiaodong [Theoretical Division, Los Alamos National Laboratory Los Alamos, NM 87545 (United States); Rector, Kirk D. [Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2017-04-15

    Oxidation of a ∼1000 Å sputter-deposited thorium thin film at 150 °C in 100 ppm of flowing oxygen in argon produces the long-sought solid form of thorium monoxide. Changes in the scattering length density (SLD) distribution in the film over the 700-min experiment measured by in-situ, dynamic neutron reflectometry (NR) shows the densities, compositions and thickness of the various thorium oxides layers formed. Screened, hybrid density-functional theory calculations of potential thorium oxides aid interpretation, providing atomic-level picture and energetics for understanding oxygen migration. NR provided evidence of the formation of substoichiometric thorium oxide, ThO{sub y} (y < 1) at the interface between the unreacted thorium metal and its dioxide overcoat which grows inward, consuming the thorium at a rate of 2.1 Å/min while y increases until reaching 1:1 oxygen-to-thorium. Its presence indicates that kinetically-favored solid-phase ThO can be preferentially generated as a majority phase under the thermodynamically-favored ThO{sub 2} top layer at conditions close to ambient. - Highlights: •The long-sought solid form of thorium monoxide forms as thin-film thorium oxidizes. •Density-functional calculations suggest that ThO forms for kinetic reasons. •A pathway to producing ThO as a majority phase for future studies is now open. •Dynamic, in-situ neutron reflectometry is valuable for studying oxidation. •At low oxygen content in the lattice octahedral sites are preferred.

  14. Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations.

    Science.gov (United States)

    Guo, Weiyan; Guo, Yating; Dong, Hao; Zhou, Xin

    2015-02-28

    A systematic study using density functional theory has been performed for β-Ga2O3 doped with non-metal elements X (X = C, N, F, Si, P, S, Cl, Se, Br, and I) to evaluate the effect of doping on the band edges and photocatalytic activity of β-Ga2O3. The utilization of a more reliable hybrid density functional, as prescribed by Heyd, Scuseria and Ernzerhof, is found to be effective in predicting the band gap of β-Ga2O3 (4.5 eV), in agreement with the experimental result (4.59 eV). Based on the relaxed structures of X-doped systems, the defect formation energies and the plots of density of states have been calculated to analyze the band edges, the band gap states and the preferred doping sites. Our results show that the doping is energetically favored under Ga-rich growth conditions with respect to O-rich growth conditions. It is easier to replace the threefold coordinated O atom with non-metal elements compared to the fourfold coordinated O atom. X-doped systems (X = C, Si, P) show no change in the band gap, with the presence of discrete midgap states, which have adverse effect on the photocatalytic properties. The photocatalytic redox ability can be improved to a certain extent by doping with N, S, Cl, Se, Br, and I. The band alignments for Se-doped and I-doped β-Ga2O3 are well positioned for the feasibility of both photo-oxidation and photo-reduction of water, which are promising photocatalysts for water splitting in the visible region.

  15. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  16. 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

  17. Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton

    2015-01-01

    Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metal−oxygen systems, e.g., metal−oxygen batteries. Here, the ability of a range of different exchange-correlation functionals to reproduce experimental enthalpies of formation...

  18. Oxide-Free Bonding of III-V-Based Material on Silicon and Nano-Structuration of the Hybrid Waveguide for Advanced Optical Functions

    Directory of Open Access Journals (Sweden)

    Konstantinos Pantzas

    2015-10-01

    Full Text Available Oxide-free bonding of III-V-based materials for integrated optics is demonstrated on both planar Silicon (Si surfaces and nanostructured ones, using Silicon on Isolator (SOI or Si substrates. The hybrid interface is characterized electrically and mechanically. A hybrid InP-on-SOI waveguide, including a bi-periodic nano structuration of the silicon guiding layer is demonstrated to provide wavelength selective transmission. Such an oxide-free interface associated with the nanostructured design of the guiding geometry has great potential for both electrical and optical operation of improved hybrid devices.

  19. Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

    Science.gov (United States)

    Heßelmann, Andreas

    2015-04-14

    Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

  20. Effects of Bonding Types and Functional Groups on CO 2 Capture using Novel Multiphase Systems of Liquid-like Nanoparticle Organic Hybrid Materials

    KAUST Repository

    Lin, Kun-Yi Andrew; Park, Ah-Hyung Alissa

    2011-01-01

    Novel liquid-like nanoparticle organic hybrid materials (NOHMs) which possess unique features including negligible vapor pressure and a high degree of tunability were synthesized and their physical and chemical properties as well as CO 2 capture

  1. 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

  2. Density functional theory study of the conformation and optical properties of hybrid Au(n)-dithienylethene systems (n = 3, 19, 25).

    Science.gov (United States)

    Fihey, Arnaud; Kloss, Benedikt; Perrier, Aurélie; Maurel, François

    2014-07-03

    We present a theoretical study of Aun-dithienylethene hybrid systems (n = 3, 19, 25), where the organic molecule is covalently linked to a nanometer-scaled gold nanoparticle (NP). We aim at gaining insights on the optical properties of such photochromic devices and proposing a size-limited gold aggregate model able to recover the optical properties of the experimental system. We thus present a DFT-based calculation scheme to model the ground-state (conformation, energetic parameters) and excited-state properties (UV-visible absorption spectra) of this type of hybrid systems. Within this framework, the structural parameters (adsorption site, orientation, and internal structure of the photochrome) are found to be slightly dependent on the size/shape of the gold aggregate. The influence of the gold fragment on the optical properties of the resulting hybrid system is then discussed with the help of TD-DFT combined with an analysis of the virtual orbitals involved in the photochromic transitions. We show that, for the open hybrid isomer, the number of gold atoms is the key parameter to recover the photoactive properties that are experimentally observed. On the contrary, for hybrid closed systems, the three-dimensional structure of the metallic aggregate is of high impact. We thus conclude that Au25 corresponds to the most appropriate fragment to model nanometer-sized NP-DTE hybrid device.

  3. Hybrid stars

    Indian Academy of Sciences (India)

    Hybrid stars. AsHOK GOYAL. Department of Physics and Astrophysics, University of Delhi, Delhi 110 007, India. Abstract. Recently there have been important developments in the determination of neutron ... number and the electric charge. ... available to the system to rearrange concentration of charges for a given fraction of.

  4. Synthesis of water-dispersible poly-l-lysine-functionalized magnetic Fe3O4-(GO-MWCNTs) nanocomposite hybrid with a large surface area for high-efficiency removal of tartrazine and Pb(II).

    Science.gov (United States)

    Hu, Dan; Wan, Xiaodong; Li, Xiaohui; Liu, Jianguo; Zhou, Chunhua

    2017-12-01

    In this study, a novel, effective and environment-friendly methods was used to prepare poly-l-lysine (PLL)-functionalized magnetic Fe 3 O 4 -(GO-MWCNTs) hybrid composite with large surface area and abundant hydroxyl and amino groups. The as-prepared PLL-Fe 3 O 4 -(GO-MWCNTs) nanocomposite was systematically characterized by FT-IR, XRD, TGA, SEM, TEM, VSM and EDX. The PLL-Fe 3 O 4 -(GO-MWCNTs) hybrid composite exhibited excellent adsorption performance for the removal of a dye (tartrazine) and a heave metal (Pb(II)). The result showed that adsorption of Pb(II) reached equilibrium in 30min and adsorption of tartrazine reached equilibrium in approximately 60min. Most importantly, PLL-Fe 3 O 4 -(GO-MWCNTs) hybrid possesses high adsorption capacity, rapid separation, and less time-consuming. The equilibrium adsorption capacity was 1038.42mgg -1 for Pb(II) and 775.19mgg -1 for tartrazine under the optimal conditions. These two pollutants removal were found to obey Langmuir adsorption model, while the kinetics of adsorption followed pseudo-second-order kinetic model. A possible adsorption mechanism has been proposed where the chelation between PLL and Pb(II) or electrostatic interaction between GO and tartrazine. These results demonstrated the potential applications of PLL-Fe 3 O 4 -(GO-MWCNTs) hybrid composite in deep-purification of polluted water. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Structure factor of blends of solvent-free nanoparticle–organic hybrid materials: density-functional theory and small angle X-ray scattering

    KAUST Repository

    Yu, Hsiu-Yu

    2014-09-15

    © the Partner Organisations 2014. We investigate the static structure factor S(q) of solvent-free nanoparticle-organic hybrid materials consisting of silica nanocores and space-filling polyethylene glycol coronas using a density-functional theory and small angle X-ray scattering measurements. The theory considers a bidisperse suspension of hard spheres with different radii and tethered bead-spring oligomers with different grafting densities to approximate the polydispersity effects in experiments. The experimental systems studied include pure samples with different silica core volume fractions and the associated mean corona grafting densities, and blends with different mixing ratios of the pure samples, in order to introduce varying polydispersity of corona grafting density. Our scattering experiments and theory show that, compared to the hard-sphere suspension with the same core volume fraction, S(q) for pure samples exhibit both substantially smaller values at small q and stronger particle correlations corresponding to a larger effective hard core at large q, indicating that the tethered incompressible oligomers enforce a more uniform particle distribution, and the densely grafted brush gives rise to an additional exclusionary effect between the nanoparticles. According to the theory, polydispersity in the oligomer grafting density controls the deviation of S(q) from the monodisperse system at smaller q, and the interplay of the enhanced effective core size and the entropic attraction among the particles is responsible for complex variations in the particle correlations at larger q. The successful comparison between the predictions and the measurements for the blends further suggests that S(q) can be used to assess the uniformity of grafting density in polymer-grafted nanoparticle materials. This journal is

  6. Plantation forestry under global warming: hybrid poplars with improved thermotolerance provide new insights on the in vivo function of small heat shock protein chaperones.

    Science.gov (United States)

    Merino, Irene; Contreras, Angela; Jing, Zhong-Ping; Gallardo, Fernando; Cánovas, Francisco M; Gómez, Luis

    2014-02-01

    Climate-driven heat stress is a key factor affecting forest plantation yields. While its effects are expected to worsen during this century, breeding more tolerant genotypes has proven elusive. We report here a substantial and durable increase in the thermotolerance of hybrid poplar (Populus tremula×Populus alba) through overexpression of a major small heat shock protein (sHSP) with convenient features. Experimental evidence was obtained linking protective effects in the transgenic events with the unique chaperone activity of sHSPs. In addition, significant positive correlations were observed between phenotype strength and heterologous sHSP accumulation. The remarkable baseline levels of transgene product (up to 1.8% of total leaf protein) have not been reported in analogous studies with herbaceous species. As judged by protein analyses, such an accumulation is not matched either by endogenous sHSPs in both heat-stressed poplar plants and field-grown adult trees. Quantitative real time-polymerase chain reaction analyses supported these observations and allowed us to identify the poplar members most responsive to heat stress. Interestingly, sHSP overaccumulation was not associated with pleiotropic effects that might decrease yields. The poplar lines developed here also outperformed controls under in vitro and ex vitro culture conditions (callus biomass, shoot production, and ex vitro survival), even in the absence of thermal stress. These results reinforce the feasibility of improving valuable genotypes for plantation forestry, a field where in vitro recalcitrance, long breeding cycles, and other practical factors constrain conventional genetic approaches. They also provide new insights into the biological functions of the least understood family of heat shock protein chaperones.

  7. Structure factor of blends of solvent-free nanoparticle-organic hybrid materials: density-functional theory and small angle X-ray scattering.

    Science.gov (United States)

    Yu, Hsiu-Yu; Srivastava, Samanvaya; Archer, Lynden A; Koch, Donald L

    2014-12-07

    We investigate the static structure factor S(q) of solvent-free nanoparticle-organic hybrid materials consisting of silica nanocores and space-filling polyethylene glycol coronas using a density-functional theory and small angle X-ray scattering measurements. The theory considers a bidisperse suspension of hard spheres with different radii and tethered bead-spring oligomers with different grafting densities to approximate the polydispersity effects in experiments. The experimental systems studied include pure samples with different silica core volume fractions and the associated mean corona grafting densities, and blends with different mixing ratios of the pure samples, in order to introduce varying polydispersity of corona grafting density. Our scattering experiments and theory show that, compared to the hard-sphere suspension with the same core volume fraction, S(q) for pure samples exhibit both substantially smaller values at small q and stronger particle correlations corresponding to a larger effective hard core at large q, indicating that the tethered incompressible oligomers enforce a more uniform particle distribution, and the densely grafted brush gives rise to an additional exclusionary effect between the nanoparticles. According to the theory, polydispersity in the oligomer grafting density controls the deviation of S(q) from the monodisperse system at smaller q, and the interplay of the enhanced effective core size and the entropic attraction among the particles is responsible for complex variations in the particle correlations at larger q. The successful comparison between the predictions and the measurements for the blends further suggests that S(q) can be used to assess the uniformity of grafting density in polymer-grafted nanoparticle materials.

  8. 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.

  9. Functional Hybrid Nano-Oxides

    Science.gov (United States)

    2015-10-26

    crucial in the education of several PhD students (Ilya Valmiansky, Mikhail Erekhinsky, Ali Basaran, Siming Wang, Sebastian Dietze, Elsa Abreu...Schuller, Phys. Rev. B 92, 085150(2015) 12. Dynamic Conductivity Scaling in Photoexcited V2O3 Thin Films, Elsa Abreu, Siming Wang, Juan Gabriel

  10. Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

    Science.gov (United States)

    Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

    2018-03-01

    Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

  11. Synthesis of hydrazide-functionalized hydrophilic polymer hybrid graphene oxide for highly efficient N-glycopeptide enrichment and identification by mass spectrometry.

    Science.gov (United States)

    Bai, Haihong; Pan, Yiting; Guo, Cong; Zhao, Xinyuan; Shen, Bingquan; Wang, Xinghe; Liu, Zeyuan; Cheng, Yuanguo; Qin, Weijie; Qian, Xiaohong

    2017-08-15

    Protein N-glycosylation is one of the most important post-translational modifications, participating in many key biological and pathological processes. Large-scale and precise identification of N-glycosylated proteins and peptides is especially beneficial for understanding their biological functions and for discovery of new clinical biomarkers and therapeutic drug targets. However, protein N-glycosylation is microheterogeneous and low abundant in living organisms, therefore specific enrichment of N-glycosylated proteins/peptides before mass spectrometry analysis is a prerequisite. In this work, we developed a new type of polymer hybrid graphene oxide (GO) by in situ growth of hydrazide-functionalized hydrophilic polymer chains on the GO surface (GO-PAAH) for selective N-glycopeptide enrichment and identification by mass spectrometry. The densely attached and low steric hindrance hydrazide groups as well as the highly hydrophilic nature of GO-PAAH facilitate N-glycopeptide enrichment by the combination of hydrazide capturing and HILIC interaction. Taking advantage of the unique features of GO-PAAH, all of the three N-glycopeptides of bovine fetuin were successfully enriched and identified with significantly enhanced signal intensities from a digest mixture of bovine fetuin and bovine serum albumin at a mass ratio of 1:100, demonstrating the excellent enrichment selectivity of GO-PAAH. Furthermore, a total of 507 N-glycosylation sites and 480 N-glycopeptides in 232 N-glycoproteins were enriched and identified from 10μL of human serum by three replicates using this novel enrichment material, which is nearly two times higher than the commercial hydrazide resin based method (280 N-glycosylation sites, 261 N-glycopeptides and 144 N-glycoproteins in three experiments). Among the identified, 95 N-glycosylation sites were not reported in the Uniprot database, and 106 N-glycoproteins were disease related in the Nextprot database, indicating the potential of this new

  12. Effect of crosslinking functionality on microstructure, mechanical properties, and in vitro cytocompatibility of cellulose nanocrystals reinforced poly (vinyl alcohol)/sodium alginate hybrid scaffolds.

    Science.gov (United States)

    Kumar, Anuj; Lee, Yujin; Kim, Doyeon; Rao, Kummara Madhusudana; Kim, Jisoo; Park, Soyoung; Haider, Adnan; Lee, Do Hyun; Han, Sung Soo

    2017-02-01

    Cellulose nanocrystals reinforced poly (vinyl alcohol)/sodium alginate hybrid scaffolds were fabricated by using freeze casting and freeze drying method. In this study, the effect of crosslinking agents such as calcium chloride, orthophosphoric acid, and borax on morphological, structural, thermal, mechanical, and cytocompatibility (cell adhesion and proliferation) properties was investigated. The results showed that the change in type of crosslinking agent significantly changed the properties of the hybrid scaffolds. Based on this study, borax-crosslinked hybrid scaffold showed good fibrous porous structure with high porosity (95.2%), highest water uptake capacity, good thermal stability, mechanical stability (storage modulus), and in vitro cell adhesion and proliferation with fibroblast (NIH3T3) cells. This primarily research study explores the way for further use of this crosslinking agent to design and fabricate scaffolds for tissue engineering applications. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. New Functionalized Sol-Gel Hybrid Sorbent Coating for Stir Bar Sorptive Extraction of Selected Non-Steroidal Anti Inflammatory Drugs in Human Urine Samples

    International Nuclear Information System (INIS)

    Mashkurah Abd Rahim; Wan Aini Wan Ibrahim; Zainab Ramli; Mohd Marsin Sanagi

    2015-01-01

    A new sol-gel hybrid material, methyltrimethoxysilane-cyanopropyltriethoxysilane (MTMOS-CNPrTEOS) was successfully synthesized and used as a coating material in stir bar sorptive extraction (SBSE) of selected non-steroidal anti-inflammatory drugs (NSAIDs) in urine samples. The MTMOS-CNPrTEOS hybrid was synthesized by hydrolysis and condensation of MTMOS and CNPrTEOS in the presence of trifluoroacetic acid as catalyst via sol-gel method. Several factors influencing the synthesized sol-gel hybrid MTMOS-CNPrTEOS process such as mole ratio of MTMOS-CNPrTEOS, NaOH concentrations as etching solution, etching time, coating time and water content were investigated and optimized in this study. The optimum synthesis conditions obtained were 1:1 mol ratio of MTMOS-CNPrTEOS, 1 M NaOH as etching solution, 60 min etching time, 2 h coating time and 6 mmol water. The sol-gel hybrid MTMOS-CNPrTEOS synthesized under the optimum conditions was used to determine selected NSAIDs in human urine samples using normal stacking mode capillary electrophoresis with ultraviolet detection. MTMOS-CNPrTEOS SBSE method demonstrated good linearity (60 to 20,000 μg L -1 ) with excellent coefficient of determination (r 2 > 0.9990). The sol-gel hybrid MTMOS-CNPrTEOS SBSE method showed low limit of detection (35 - 41 μg L -1 ) with good precision (RSD < 6 %, n = 3) and excellent extraction recoveries (83.5 - 98.9 %) for the selected NSAIDs. The sol-gel hybrid MTMOS-CNPrTEOS SBSE method demonstrated good potential as an alternative sorbent in SBSE method for NSAIDs. (author)

  14. Electronic zero-point oscillations in the strong-interaction limit of density functional theory

    NARCIS (Netherlands)

    Gori Giorgi, P.; Vignale, G.; Seidl, M.

    2009-01-01

    The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0

  15. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    International Nuclear Information System (INIS)

    Vikas

    2011-01-01

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field (B) of strength up to 10 11 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schroedinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >10 9 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >10 9 G, the conventional TD-DFT based approach differs 'dynamically' from the CDFT based approach under similar computational constraints. (author)

  16. Synthesis of boronate-functionalized organic-inorganic hybrid monolithic column for the separation of cis-diol containing compounds at low pH.

    Science.gov (United States)

    Zhao, Heqing; Lyu, Haixia; Qin, Wenfei; Xie, Zenghong

    2018-04-01

    In this work, an organic-inorganic hybrid boronate affinity monolithic column was prepared via "one-pot" process using 4-vinylphenylboronic acid as organic monomer and divinylbenzene as cross-linker. The effects of reaction temperature, solvents and composition of organic monomers on the column properties (e.g. morphology, permeability, and mechanical stability) were investigated. A series of test compounds including small neutral molecules, aromatic amines, and cis-diol compounds were used to evaluate the retention behaviors of the prepared hybrid monolithic column. The results demonstrated that the prepared hybrid monolith exhibited mixed-interactions including hydrophilicity, cation exchange, and boronate affinity interaction. The run-to-run, day-to-day and batch-to-batch reproducibilities of the prepared hybrid monolith for thiourea's retention time were satisfactory with the relative standard deviations (RSDs) less than 0.09, 1.45 and 4.05% (n = 3), respectively, indicating the effectiveness and practicability of the proposed method. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Toward the hybrid organic semiconductor FET (HOSFET) electrical and electrochemical characterization of functionalized and unfunctionalized, covalently bound organic monolayers on silicon

    NARCIS (Netherlands)

    Faber, Erik Jouwert

    2006-01-01

    Since their introduction in 1993 the class of covalently bound organic monolayers on oxide free silicon surfaces have found their way to multiple application fields such as passivation layers in solar cells, masking layers in lithographic processing, insulating films in hybrid moleculesilicon

  18. Hybrid Qualifications

    DEFF Research Database (Denmark)

    Against the background of increasing qualification needs there is a growing awareness of the challenge to widen participation in processes of skill formation and competence development. At the same time, the issue of permeability between vocational education and training (VET) and general education...... has turned out as a major focus of European education and training policies and certainly is a crucial principle underlying the European Qualifications Framework (EQF). In this context, «hybrid qualifications» (HQ) may be seen as an interesting approach to tackle these challenges as they serve «two...

  19. Hybrid Gear

    Science.gov (United States)

    Handschuh, Robert F. (Inventor); Roberts, Gary D. (Inventor)

    2016-01-01

    A hybrid gear consisting of metallic outer rim with gear teeth and metallic hub in combination with a composite lay up between the shaft interface (hub) and gear tooth rim is described. The composite lay-up lightens the gear member while having similar torque carrying capability and it attenuates the impact loading driven noise/vibration that is typical in gear systems. The gear has the same operational capability with respect to shaft speed, torque, and temperature as an all-metallic gear as used in aerospace gear design.

  20. TDDFT calculations and photoacoustic spectroscopy experiments used to identify phenolic acid functional biomolecules in Brazilian tropical fruits in natura

    Science.gov (United States)

    Lourenço Neto, M.; Agra, K. L.; Suassuna Filho, J.; Jorge, F. E.

    2018-03-01

    Time-dependent density functional theory (TDDFT) calculations of electronic transitions have been widely used to determine molecular structures. The excitation wavelengths and oscillator strengths obtained with the hybrid exchange-correlation functional B3LYP in conjunction with the ADZP basis set are employed to simulate the UV-Vis spectra of eight phenolic acids. Experimental and theoretical UV-Vis spectra reported previously in the literature are compared with our results. The fast, sensitive and non-destructive technique of photoacoustic spectroscopy (PAS) is used to determine the UV-Vis spectra of four Brazilian tropical fresh fruits in natura. Then, the PAS along with the TDDFT results are for the first time used to investigate and identify the presence of phenolic acids in the fruits studied in this work. This theoretical method with this experimental technique show to be a powerful and cheap tool to detect the existence of phenolic acids in fruits, vegetables, cereals, and grains. Comparison with high performance liquid chromatography results, when available, is also carried out.

  1. Study of the Antimicrobial Activity of Tilapia Piscidin 3 (TP3) and TP4 and Their Effects on Immune Functions in Hybrid Tilapia (Oreochromis spp.)

    Science.gov (United States)

    Pan, Chieh-Yu; Tsai, Tsung-Yu; Su, Bor-Chyuan; Hui, Cho-Fat; Chen, Jyh-Yih

    2017-01-01

    To address the growing concern over antibiotic-resistant microbial infections in aquatic animals, we tested several promising alternative agents that have emerged as new drug candidates. Specifically, the tilapia piscidins are a group of peptides that possess antimicrobial, wound-healing, and antitumor functions. In this study, we focused on tilapia piscidin 3 (TP3) and TP4, which are peptides derived from Oreochromis niloticus, and investigated their inhibition of acute bacterial infections by infecting hybrid tilapia (Oreochromis spp.) with Vibrio vulnificus and evaluating the protective effects of pre-treating, co-treating, and post-treating fish with TP3 and TP4. In vivo experiments showed that co-treatment with V. vulnificus and TP3 (20 μg/fish) or TP4 (20 μg/fish) achieved 95.3% and 88.9% survival rates, respectively, after seven days. When we co-injected TP3 or TP4 and V. vulnificus into tilapia and then re-challenged the fish with V. vulnificus after 28 days, the tilapia exhibited survival rates of 35.6% and 42.2%, respectively. Pre-treatment with TP3 (30 μg/fish) or TP4 (20 μg/fish) for 30 minutes prior to V. vulnificus infection resulted in high survival rates of 28.9% and 37.8%, respectively, while post-treatment with TP3 (20 μg/fish or 30 μg/fish) or TP4 (20 μg/fish) 30 minutes after V. vulnificus infection yielded high survival rates of 33.3% and 48.9%. In summary, pre-treating, co-treating, and post-treating fish with TP3 or TP4 all effectively decreased the number of V. vulnificus bacteria and promoted significantly lower mortality rates in tilapia. The minimum inhibitory concentrations (MICs) of TP3 and TP4 that were effective for treating fish infected with V. vulnificus were 7.8 and 62.5 μg/ml, respectively, whereas the MICs of kanamycin and ampicillin were 31.2 and 3.91 μg/ml. The antimicrobial activity of these peptides was confirmed by transmission electron microscopy (TEM) and scanning electron microscopy (SEM), both of which showed

  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. Self-assembly formation of Bi-functional Co3O4/MnO2-CNTs hybrid catalysts for achieving both high energy/power density and cyclic ability of rechargeable zinc-air battery.

    Science.gov (United States)

    Xu, Nengneng; Liu, Yuyu; Zhang, Xia; Li, Xuemei; Li, Aijun; Qiao, Jinli; Zhang, Jiujun

    2016-09-20

    α-MnO2 nanotubes-supported Co3O4 (Co3O4/MnO2) and its carbon nanotubes (CNTs)-hybrids (Co3O4/MnO2-CNTs) have been successfully developed through a facile two-pot precipitation reaction and hydrothermal process, which exhibit the superior bi-functional catalytic activity for both ORR and OER. The high performance is believed to be induced by the hybrid effect among MnO2 nanotubes, hollow Co3O4 and CNTs, which can produce a synergetic enhancement. When integrated into the practical primary and electrochemically rechargeable Zn-air batteries, such a hybrid catalyst can give a discharge peak power density as high as 450 mW cm(-2). At 1.0 V of cell voltage, a current density of 324 mA cm(-2) is achieved. This performance is superior to all reported non-precious metal catalysts in literature for zinc-air batteries and significantly outperforms the state-of-the-art platinum-based catalyst. Particularly, the rechargeable Zn-air battery can be fabricated into all-solid-state one through a simple solid-state approach, which exhibits an excellent peak power density of 62 mW cm(-2), and the charge and discharge potentials remain virtually unchanged during the overall cycles, which is comparable to the one with liquid electrolyte.

  4. Evaluation of a C57BL/6J × 129S1/SvImJ Hybrid Nestin-Thymidine Kinase Transgenic Mouse Model for Studying the Functional Significance of Exercise-Induced Adult Hippocampal Neurogenesis.

    Science.gov (United States)

    Hamilton, G F; Majdak, P; Miller, D S; Bucko, P J; Merritt, J R; Krebs, C P; Rhodes, J S

    2015-01-01

    New neurons are continuously generated in the adult hippocampus but their function remains a mystery. The nestin thymidine kinase (nestin-TK) transgenic method has been used for selective and conditional reduction of neurogenesis for the purpose of testing the functional significance of new neurons in learning, memory and motor performance. Here we explored the nestin-TK model on a hybrid genetic background (to increase heterozygosity, and "hybrid vigor"). Transgenic C57BL/6J (B6) were crossed with 129S1/SvImJ (129) producing hybrid offspring (F1) with the B6 half of the genome carrying a herpes simplex virus thymidine kinase (TK) transgene regulated by a modified nestin promoter. In the presence of exogenously administered valganciclovir, new neurons expressing TK undergo apoptosis. Female B6 nestin-TK mice ( n = 80) were evaluated for neurogenesis reduction as a positive control. Male and female F1 nestin-TK mice ( n = 223) were used to determine the impact of neurogenesis reduction on the Morris water maze (MWM) and rotarod. All mice received BrdU injections to label dividing cells and either valganciclovir or control chow, with or without a running wheel for 30 days. Both the F1 and B6 background displayed approximately 50% reduction in neurogenesis, a difference that did not impair learning and memory on the MWM or rotarod performance. Running enhanced neurogenesis and performance on the rotarod but not MWM suggesting the F1 background may not be suitable for studying pro-cognitive effects of exercise on MWM. Greater reduction of neurogenesis may be required to observe behavioral impacts. Alternatively, new neurons may not play a critical role in learning, or compensatory mechanisms in pre-existing neurons could have masked the deficits. Further work using these and other models for selectively reducing neurogenesis are needed to establish the functional significance of adult hippocampal neurogenesis in behavior.

  5. Functional Imaging of Hybrid Nanostructures. Visualization of Mechanisms for Solar Energy Utilization. Northwestern FG-02-07ER46401 Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Lauhon, Lincoln J. [Northwestern Univ., Evanston, IL (United States)

    2015-03-20

    The report describes advances in understanding the interaction of light with hybrid nanostructured materials, and the influence of physical and electronic structure on the flow of excess energetic charge carriers to support the design and optimization of new materials for photoelectrical and photoelectrochemical energy conversion. Raman scattering, multi-wavelength optical excitation, and numerical modeling are combined with electrical transport measurements on model hybrid materials structures and devices to resolve, in energy and space, the absorption of light, the generation of excess energetic charge carriers, and the efficiency of their separation to generate electrical and chemical energy. Appropriate combinations of spatially-resolved, time-resolved, and spectrally-resolved measurements are used to isolate and quantify various steps in the energy conversion process, including geometrically and plasmonically enhanced absorption, the generation of carriers with excess energy, and the efficiency with which the carriers can move to and perform useful chemistry at interfaces.

  6. 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

  7. Hybrid Monolith of Graphene/TEMPO-Oxidized Cellulose Nanofiber as Mechanically Robust, Highly Functional, and Recyclable Adsorbent of Methylene Blue Dye

    Directory of Open Access Journals (Sweden)

    Asif Hussain

    2018-01-01

    Full Text Available Herein we demonstrate first report on fabrication, characterization, and adsorptive appraisal of graphene/cellulose nanofibers (GO/CNFs monolith for methylene blue (MB dye. Series of hybrid monolith (GO/CNFs were assembled via urea assisted self-assembly method. Hybrid materials were characterized by scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction patterns, Raman spectroscopy, elemental analysis, thermogravimetric curve analysis, specific surface area, surface charge density measurement, and compressional mechanical analysis. It was proposed that strong chemical interaction (mainly hydrogen bonding was responsible for the formation of hybrid assembly. GO/CNFs monolith showed mechanically robust architecture with tunable pore structure and surface properties. GO/CNFs adsorbent could completely remove trace to moderate concentrations of MB dye and follow pseudo-second-order kinetics model. Adsorption isotherm behaviors were found in the following order: Langmuir isotherm > Freundlich isotherm > Temkin isotherm model. Maximum adsorption capacity of 227.27 mg g−1 was achieved which is much higher than reported graphene based monoliths and magnetic adsorbent. Incorporation of nanocellulose follows exponential relationship with dye uptake capacities. High surface charge density and specific surface area were main dye adsorptive mechanism. Regeneration and recycling efficiency was achieved up to four consecutive cycles with cost-effective recollection and zero recontamination of treated water.

  8. 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.

  9. Hybridized Tetraquarks

    CERN Document Server

    Esposito, A.; Polosa, A.D.

    2016-01-01

    We propose a new interpretation of the neutral and charged X, Z exotic hadron resonances. Hybridized-tetraquarks are neither purely compact tetraquark states nor bound or loosely bound molecules. The latter would require a negative or zero binding energy whose counterpart in h-tetraquarks is a positive quantity. The formation mechanism of this new class of hadrons is inspired by that of Feshbach metastable states in atomic physics. The recent claim of an exotic resonance in the Bs pi+- channel by the D0 collaboration and the negative result presented subsequently by the LHCb collaboration are understood in this scheme, together with a considerable portion of available data on X, Z particles. Considerations on a state with the same quantum numbers as the X(5568) are also made.

  10. 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.

  11. 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.

  12. 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.)

  13. 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

  14. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

    Science.gov (United States)

    Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

    2015-08-11

    The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

  15. Continuity controlled Hybrid Automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation

  16. Continuity Controlled Hybrid Automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    2004-01-01

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation of

  17. Continuity controlled hybrid automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    2004-01-01

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation of

  18. Continuity controlled hybrid automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    2006-01-01

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation of

  19. Electronic, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V{sub 4}O{sub 10} (pyz=C{sub 4}H{sub 4}N{sub 2}) by first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Munir, Junaid; Mat Isa, Ahmad Radzi [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia); Yousaf, Masood [IBS Center for Multidimensional Carbon Materials, Ulsan National Institute of Science and Technology, Ulsan 689-798 (Korea, Republic of); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University (Iran, Islamic Republic of); Ain, Qurat-ul [Key Laboratory for Laser Plasamas (MOE) & Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Saeed, M.A., E-mail: saeed@utm.my [Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai 81310, Johor (Malaysia)

    2016-10-15

    This article reports the electronic, structure, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V{sub 4}O{sub 10} (pyz=C{sub 4}H{sub 4}N{sub 2}) studied by employing density functional theory with local density approximation (LDA), generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof-96 (PBE) and modified Becke–Johnson (mBJ) exchange-correlation potential and energy. The band structure and density of states of these compounds are also presented. The total density of states (DOS) for up and down spin states clearly split, which means that the exchange interaction causes the ordered spin arrangement. PBE-mBJ calculation reveals a wider band gap in spin down state, which shows a half-metallic electronic character at the equilibrium state. The spin-polarized calculations indicate metallic nature in orthorhombic crystalline phase. It is also noted that the optical conductivity for PBE-mBJ is larger than that of LDA and PBE-GGA. Furthermore, the results show a half-metallic ferromagnetic ground state for Ni(pyz)V{sub 4}O{sub 10} in PBE-mBJ potential. The present results suggest Ni(pyz)V{sub 4}O{sub 10} compound as a potential candidate for the future optoelectronic and spintronic applications. - Highlights: • First study of the electronic, structure, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V{sub 4}O{sub 10} (pyz=C{sub 4}H{sub 4}N{sub 2}) by first principles. • PBE-mBJ calculation reveals a wider band gap in spin down state indicating its half-metallic electronic character. • The large spin magnetic moment on Ni and V cations indicates the ferromagnetic interaction which makes this compound suitable candidate for spintronics applications. • An optical band gap reveals that this compound is also useful for the application in optoelectronics.

  20. Towards hybrid biocompatible magnetic rHuman serum albumin-based nanoparticles: use of ultra-small (CeLn)3/4+ cation-doped maghemite nanoparticles as functional shell

    Science.gov (United States)

    Israel, Liron L.; Kovalenko, Elena I.; Boyko, Anna A.; Sapozhnikov, Alexander M.; Rosenberger, Ina; Kreuter, Jörg; Passoni, Lorena; Lellouche, Jean-Paul

    2015-01-01

    Human serum albumin (HSA) is a protein found in human blood. Over the last decade, HSA has been evaluated as a promising drug carrier. However, not being magnetic, HSA cannot be used for biomedical applications such as magnetic resonance imaging (MRI) and magnetic drug targeting. Therefore, subsequent composites building on iron oxide nanoparticles that are already used clinically as MRI contrast agents are extensively studied. Recently and in this context, innovative fully hydrophilic ultra-small CAN-stabilized maghemite ((CeLn)3/4+-γ-Fe2O3) nanoparticles have been readily fabricated. The present study discusses the design, fabrication, and characterization of a dual phase hybrid core (rHSA)-shell ((CeLn)3/4+-γ-Fe2O3 NPs) nanosystem. Quite importantly and in contrast to widely used encapsulation strategies, rHSA NP surface-attached (CeLn)3/4+-γ-Fe2O3 NPs enabled to exploit both rHSA (protein functionalities) and (CeLn)3/4+-γ-Fe2O3 NP surface functionalities (COOH and ligand L coordinative exchange) in addition to very effective MRI contrast capability due to optimal accessibility of H2O molecules with the outer magnetic phase. Resulting hybrid nanoparticles might be used as a platform modular system for therapeutic (drug delivery system) and MR diagnostic purposes.

  1. Towards hybrid biocompatible magnetic rHuman serum albumin-based nanoparticles: use of ultra-small (CeLn)3/4+ cation-doped maghemite nanoparticles as functional shell

    International Nuclear Information System (INIS)

    Israel, Liron L; Lellouche, Jean-Paul; Kovalenko, Elena I; Boyko, Anna A; Sapozhnikov, Alexander M; Rosenberger, Ina; Kreuter, Jörg; Passoni, Lorena

    2015-01-01

    Human serum albumin (HSA) is a protein found in human blood. Over the last decade, HSA has been evaluated as a promising drug carrier. However, not being magnetic, HSA cannot be used for biomedical applications such as magnetic resonance imaging (MRI) and magnetic drug targeting. Therefore, subsequent composites building on iron oxide nanoparticles that are already used clinically as MRI contrast agents are extensively studied. Recently and in this context, innovative fully hydrophilic ultra-small CAN-stabilized maghemite ((CeL n ) 3/4+ -γ-Fe 2 O 3 ) nanoparticles have been readily fabricated. The present study discusses the design, fabrication, and characterization of a dual phase hybrid core (rHSA)-shell ((CeL n ) 3/4+ -γ-Fe 2 O 3 NPs) nanosystem. Quite importantly and in contrast to widely used encapsulation strategies, rHSA NP surface-attached (CeL n ) 3/4+ -γ-Fe 2 O 3 NPs enabled to exploit both rHSA (protein functionalities) and (CeL n ) 3/4+ -γ-Fe 2 O 3 NP surface functionalities (COOH and ligand L coordinative exchange) in addition to very effective MRI contrast capability due to optimal accessibility of H 2 O molecules with the outer magnetic phase. Resulting hybrid nanoparticles might be used as a platform modular system for therapeutic (drug delivery system) and MR diagnostic purposes. (paper)

  2. Corporate Hybrid Bonds

    OpenAIRE

    Ahlberg, Johan; Jansson, Anton

    2016-01-01

    Hybrid securities do not constitute a new phenomenon in the Swedish capital markets. Most commonly, hybrids issued by Swedish real estate companies in recent years are preference shares. Corporate hybrid bonds on the other hand may be considered as somewhat of a new-born child in the family of hybrid instruments. These do, as all other hybrid securities, share some equity-like and some debt-like characteristics. Nevertheless, since 2013 the interest for the instrument has grown rapidly and ha...

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: the case of the nonheme iron enzyme 8R-LOX.

    Science.gov (United States)

    Bushnell, Eric A C; Gauld, James W

    2013-01-15

    The performance of a range density functional theory functionals combined in a quantum mechanical (QM)/molecular mechanical (MM) approach was investigated in their ability to reliably provide geometries, electronic distributions, and relative energies of a multicentered open-shell mechanistic intermediate in the mechanism 8R-Lipoxygenase. With the use of large QM/MM active site chemical models, the smallest average differences in geometries between the catalytically relevant quartet and sextet complexes were obtained with the B3LYP(*) functional. Moreover, in the case of the relative energies between (4) II and (6) II, the use of the B3LYP(*) functional provided a difference of 0.0 kcal mol(-1). However, B3LYP(±) and B3LYP also predicted differences in energies of less than 1 kcal mol(-1). In the case of describing the electronic distribution (i.e., spin density), the B3LYP(*), B3LYP, or M06-L functionals appeared to be the most suitable. Overall, the results obtained suggest that for systems with multiple centers having unpaired electrons, the B3LYP(*) appears most well rounded to provide reliable geometries, electronic structures, and relative energies. Copyright © 2012 Wiley Periodicals, Inc.

  8. Hybrid XRF

    International Nuclear Information System (INIS)

    Heckel, J.

    2002-01-01

    Full text: In the last 10 years significant innovations of EDXRF, e.g. total reflection XRF or polarized beam XRF, were utilized in different industrial applications. The decrease of background within the spectra was the goal of these developments. Excellent detection limits and sensitivities demonstrate the success of these new techniques. Nevertheless, further improvements are possible by using Si drift detectors. These detectors allow the processing of input count rates up to 10 6 cps in comparison to 10 5 of Si(Li) detectors. New excitation optics are necessary to produce such count rates. One possibility is the use of doubly curved crystals between tube and sample. These crystals enable the reflection of the primary beam within the given solid angle (0.4π) of an end window tube to the sample. Using such brightness optics excellent sensitivities mainly for light elements are achievable. The combination of a BRAGG crystal as a wavelength dispersive component and a solid state detector as an energy dispersive component creates a new technique: hybrid XRF. Copyright (2002) Australian X-ray Analytical Association Inc. Copyright (2002) Australian X-ray Analytical Association Inc

  9. 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

  10. Predictions for Boson-Jet Observables and Fragmentation Function Ratios from a Hybrid Strong/Weak Coupling Model for Jet Quenching

    CERN Document Server

    Casalderrey-Solana, Jorge; Milhano, José Guilherme; Pablos, Daniel; Rajagopal, Krishna

    2016-01-01

    We have previously introduced a hybrid strong/weak coupling model for jet quenching in heavy ion collisions that describes the production and fragmentation of jets at weak coupling, using PYTHIA, and describes the rate at which each parton in the jet shower loses energy as it propagates through the strongly coupled plasma, dE/dx, using an expression computed holographically at strong coupling. The model has a single free parameter that we fit to a single experimental measurement. We then confront our model with experimental data on many other jet observables, focusing here on boson-jet observables, finding that it provides a good description of present jet data. Next, we provide the predictions of our hybrid model for many measurements to come, including those for inclusive jet, dijet, photon-jet and Z-jet observables in heavy ion collisions with energy $\\sqrt{s}=5.02$ ATeV coming soon at the LHC. As the statistical uncertainties on near-future measurements of photon-jet observables are expected to be much sm...

  11. Hybrid fluorescent nanoparticles fabricated from pyridine-functionalized polyfluorene-based conjugated polymer as reversible pH probes over a broad range of acidity-alkalinity

    International Nuclear Information System (INIS)

    Cui, Haijun; Chen, Ying; Li, Lianshan; Tang, Zhiyong; Wu, Yishi; Fu, Hongbing; Tian, Zhiyuan

    2014-01-01

    Conjugated polymer nanoparticles (CPNs) were developed based on a polyfluorene-based conjugated polymer with thiophene units carrying pyridyl moieties incorporated in the backbone of polymer chains (PFPyT). Hybrid CPNs fabricated from PFPyT and an amphiphilic polymer (NP1) displayed pH-sensitive fluorescence emission features in the range from pH 4.8 to 13, which makes them an attractive nanomaterial for wide range optical sensing of pH values. The fluorescence of hybrid CPNs based on chemically close polyfluorene derivatives without pyridyl moieties (NP3), in contrast, remains virtually unperturbed by pH values in the same range. The fluorescence emission features of NP1 underwent fully reversible changes upon alternating acidification/basification of aqueous dispersions of the CPNs and also displayed excellent repeatability. The observed pH sensing properties of NP1 are attributed to protonation/deprotonation of the nitrogen atoms of the pyridine moieties. This, in turn, leads to the redistribution of electron density of pyridine moieties and their participation in the π-conjugation within the polymer main chains. The optically transparent amphiphilic polymers also exerted significant influence on the pH sensing features of the CPNs, likely by acting as proton sponge and/or acid chaperone. (author)

  12. Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

    2010-08-10

    Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

  13. Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

    Science.gov (United States)

    Hait, Diptarka; Head-Gordon, Martin

    2018-05-01

    Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to the incorporation of correlation effects from unoccupied orbitals via second order perturbation theory (PT2). The xDH family of DH functionals calculate energy directly from orbitals optimized by a lower level approach like B3LYP, without self-consistent optimization. XYG3 and XYGJ-OS are two widely used xDH functionals that are known to be quite accurate at equilibrium geometries. Here, we show that the XYG3 and XYGJ-OS functionals can be ill behaved for stretched bonds well beyond the Coulson-Fischer point, predicting unphysical dipole moments and humps in potential energy curves for some simple systems like the hydrogen fluoride molecule. Numerical experiments and analysis show that these failures are not due to PT2. Instead, a large mismatch at stretched bond-lengths between the reference B3LYP orbitals and the optimized orbitals associated with the non-PT2 part of XYG3 leads to an unphysically large non-Hellman-Feynman contribution to first order properties like forces and electron densities.

  14. Co-transcriptional formation of DNA:RNA hybrid G-quadruplex and potential function as constitutional cis element for transcription control.

    Science.gov (United States)

    Zheng, Ke-wei; Xiao, Shan; Liu, Jia-quan; Zhang, Jia-yu; Hao, Yu-hua; Tan, Zheng

    2013-05-01

    G-quadruplex formation in genomic DNA is considered to regulate transcription. Previous investigations almost exclusively focused on intramolecular G-quadruplexes formed by DNA carrying four or more G-tracts, and structure formation has rarely been studied in physiologically relevant processes. Here, we report an almost entirely neglected, but actually much more prevalent form of G-quadruplexes, DNA:RNA hybrid G-quadruplexes (HQ) that forms in transcription. HQ formation requires as few as two G-tracts instead of four on a non-template DNA strand. Potential HQ sequences (PHQS) are present in >97% of human genes, with an average of 73 PHQSs per gene. HQ modulates transcription under both in vitro and in vivo conditions. Transcriptomal analysis of human tissues implies that maximal gene expression may be limited by the number of PHQS in genes. These features suggest that HQs may play fundamental roles in transcription regulation and other transcription-mediated processes.

  15. 3-(Dicyanomethylidene)indan-1-one-Functionalized Calix[4]arene-Calix[4]pyrrole Hybrid: An Ion-Pair Sensor for Cesium Salts.

    Science.gov (United States)

    Yeon, Yerim; Leem, Soojung; Wagen, Corin; Lynch, Vincent M; Kim, Sung Kuk; Sessler, Jonathan L

    2016-09-02

    A chromogenic calix[4]arene-calix[4]pyrrole hybrid ion pair receptor bearing an indane substituent at a β-pyrrolic position has been prepared. On the basis of solution-phase UV-vis spectroscopic analysis and (1)H NMR spectroscopic studies carried out in 10% methanol in chloroform, receptor 1 is able to bind only cesium ion pairs (e.g., CsF, CsCl, and CsNO3) but not the con