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Sample records for density material td

  1. Theoretical Studies of Possible Synthetic Routes for the High Energy Density Material Td N4: Excited Electronic States

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2001-01-01

    Vertical electronic excitation energies for single states have been computed for the high energy density material (HEDM) Td N4 in order to assess possible synthetic routes that originate from excited electronic states of N2 molecules. Several ab initio theoretical approaches have been used, including complete active space self-consistent field (CASSCF), state averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D)) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD), which is the highest level of theory employed. Standard double zeta polarized (DZP) and triple zeta double polarized (TZ2P) one-particle basis sets were used. The CASSCF calculations are found to overestimate the excitation energies, while the SA-CASSCF approach rectifies this error to some extent, but not completely. The accuracy of the CIS calculations varied depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results are in generally good agreement. Based on the LRCCSD calculations, the lowest six excited singlet states are 9.35(l(sup)T1), 10.01(l(sup)T2), 10.04(1(sup)A2), 10.07(1(sup)E), 10.12(2(sup)T1), and 10.42(2(sup)T2) eV above the ground state, respectively. Comparison of these excited state energies with the energies of possible excited states of N2+N2 fragments, leads us to propose that the most likely synthetic route for Td N4 involving this mechanism arises from combination of two bound quintet states of N2.

  2. Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach.

    PubMed

    Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

    2017-02-28

    Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

  3. Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

    NASA Astrophysics Data System (ADS)

    Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

    2017-02-01

    Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

  4. FD-TD calculation with composite materials. Application to C160 aircraft measurements

    NASA Technical Reports Server (NTRS)

    Alliot, J. C.; Grando, J.; Issac, F.; Ferrieres, X.

    1991-01-01

    In a frequency domain in which a material thickness is smaller than the skin depth, a formalism based on the sheet impedance concept was developed and introduced in the FD-TD (finite difference-time domain) code ALICE. The predictive capabilities of the 3D code was evaluated by comparison to analytical and experimental data. The following subject areas are covered: low frequency electromagnetic penetration of loaded apertures; FD-TD modeling; and in-flight experiment modeling.

  5. Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

    PubMed

    Casida, Mark E; Huix-Rotllant, Miquel

    2016-01-01

    In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the realization that Nature is not always so nearsighted has driven us up Perdew's Jacob's ladder to find increasingly nonlocal density/wavefunction hybrid functionals. Time-dependent (TD-) DFT is a younger development which allows DFT concepts to be used to describe the temporal evolution of the density in the presence of a perturbing field. Linear response (LR) theory then allows spectra and other information about excited states to be extracted from TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in practical calculations and this has historically been done using the TD-DFT adiabatic approximation (AA) which is to TD-DFT very similar to what the local density approximation (LDA) is to conventional ground-state DFT. Although some of the recent advances in TD-DFT focus on what can be done within the AA, others explore ways around the AA. After giving an overview of DFT, TD-DFT, and LR-TD-DFT, this chapter focuses on many-body corrections to LR-TD-DFT as one way to build hybrid density-functional/wavefunction methodology for incorporating aspects of nonlocality in time not present in the AA.

  6. Proceedings of the Seventh Annual Conference on Fossil Energy Materials. Fossil Energy AR and TD Materials Program

    SciTech Connect

    Cole, N.C.; Judkins, R.R.

    1993-07-01

    Objective of the AR&TD Materials Program is to conduct research and development on materials for longer-term fossil energy applications as well as for generic needs of various fossil fuel technologies. The 37 papers are arranged into 3 sessions: ceramics, new alloys/intermetallics, and new alloys/advanced austenitics. Selected papers have been indexed separately for inclusion in the Energy Science and Technology Database.

  7. Materials Innovation for Next-Generation T&D Grid Components. Workshop Summary Report

    SciTech Connect

    Taylor, Emmanuel; Kramer, Caroline; Marchionini, Brian; Sabouni, Ridah; Cheung, Kerry; Lee, Dominic F

    2015-10-01

    The Materials Innovations for Next-Generation T&D Grid Components Workshop was co-sponsored by the U.S. Department of Energy (DOE) Office of Electricity Delivery and Energy Reliability and the Oak Ridge National Laboratory (ORNL) and held on August 26 27, 2015, at the ORNL campus in Oak Ridge, Tennessee. The workshop was planned and executed under the direction of workshop co-chair Dr. Kerry Cheung (DOE) and co-chair Dr. Dominic Lee (ORNL). The information contained herein is based on the results of the workshop, which was attended by nearly 50 experts from government, industry, and academia. The research needs and pathways described in this report reflect the expert opinions of workshop participants, but they are not intended to represent the views of the entire electric power community.

  8. Proceedings of the sixth annual conference on fossil energy materials. Fossil Energy AR and TD Mateials Program

    SciTech Connect

    Cole, N.C.; Judkins, R.R.

    1992-07-01

    The Sixth Annual Conference on Fossil Energy Materials was held in Oak Ridge, Tennessee, on May 12--14, 1992. The meeting was sponsored by the US Department of Energy`s Office of Fossil Energy through the Advanced Research and Technology Development (AR&TD) Materials Program, and ASM International. The objective of the AR&TD Materials Program is to conduct research and development on materials for longer-term fossil energy applications as well as for generic needs of various fossil fuel technologies. The management of the Program has been decentralized to the DOE Field Office, Oak Ridge with Oak Ridge National Laboratory (ORNL) as the technical support contractor. The research is performed by staff members at ORNL and by a substantial number of researchers at other national laboratories, universities, and in private industry. The work is divided into the following categories: (1) ceramics, (2) development and corrosion resistance of iron aluminide, advanced austenitic and chromium-niobium alloys, and (3) technology assessment and technology transfer. This conference is held each year to review the work on all of the projects of the Program. The agenda for the meeting is given in Appendix A, and a list of attendees is presented in Appendix B. ASM International cosponsored the conference, for which we are especially grateful.

  9. Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study.

    PubMed

    Sifain, Andrew E; Tadesse, Loza F; Bjorgaard, Josiah A; Chavez, David E; Prezhdo, Oleg V; Scharff, R Jason; Tretiak, Sergei

    2017-03-21

    Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a more than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. The proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.

  10. Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

    NASA Astrophysics Data System (ADS)

    Sifain, Andrew E.; Tadesse, Loza F.; Bjorgaard, Josiah A.; Chavez, David E.; Prezhdo, Oleg V.; Scharff, R. Jason; Tretiak, Sergei

    2017-03-01

    Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a more than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. The proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.

  11. Material and Optical Densities

    ERIC Educational Resources Information Center

    Gluck, Paul

    2007-01-01

    The bending of a laser beam in a medium with a density and refractive index gradient in the same direction has been described previously. When a transparent container is half filled with a salt or sugar solution and an equal amount of water is floated on top of it, then diffusion will create a concentration gradient from top to bottom. A laser…

  12. AR and TD Fossil Energy Materials Program. Quarterly progress report for the period ending December 31, 1981

    SciTech Connect

    Not Available

    1982-04-01

    The ORNL Fossil Energy Materials Program Office compiles and issues this combined quarterly progress report from camera-ready copies submitted by each of the participating subcontractor organizations. This report of activities on the program is organized in accordance with a work breakdown structure defined in the AR and TD Fossil Energy Materials Program Plan for FY 1982-1986 in which projects are organized according to fossil energy technologies. This report is divided into parts and chapters with each part describing projects related to a particular fossil energy technology. Chapters within a part provide details of the various projects associated with that technology. We hope this series of AR and TD Fossil Energy Materials Program quarterly progress reports will aid in the dissemination of information developed on the program. Plans for the program will be issued annually. A draft of the program plan for FY 1982 to 1986 has been prepared and is in the review process. The implementation of these plans will be reflected by these quarterly progress reports, and this dissemination of information will bw augmented by topical or final reports as appropriate.

  13. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

    PubMed

    Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

    2016-11-25

    The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔGinject), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

  14. Creep of oxide dispersion strengthened materials (with special reference to TD nichrome)

    NASA Technical Reports Server (NTRS)

    Lin, J.; Sherby, O. D.

    1978-01-01

    It was shown that the creep behavior of oxide dispersion strengthened (ODS) alloys is controlled principally by the creep properties of the matrix of the alloy devoid of particles. Thus, diffusion controlled slip process determine the rate controlling step in such materials. The role of the particles is to stabilize a fine substructure which is invariant with the creep stress over a wide range of stress. This characteristic leads to negligible strain hardening during creep and suggests that creep relations developed for pure metals and many solid solution alloys at constant structure should be used to describe the creep of ODS alloys. A second characteristics of the ODS alloys is that a stress may exist below which creep will not occur (threshold stress).

  15. Publications of the Oak Ridge National Laboratory Fossil Energy Program and the AR and TD Materials Program, April 1, 1995--March 31, 1997

    SciTech Connect

    Carlson, P.T.

    1997-07-01

    The Oak Ridge National Laboratory (ORNL) Fossil Energy Program, organized in FY 1974 as the Coal Technology Program, involves research and development activities that cover a wide range of fossil energy technologies. The principal focus of the Laboratory`s fossil energy activities relates to coal, with current emphasis on materials research and development; environmental, health, and safety research; and the bioprocessing of coal to produce liquid or gaseous fuels. This bibliography covers the period of April 1, 1995, through March 31, 1997, and is a supplement to the earlier bibliographies in this series. The publications listed in this document have been limited to topical reports, open literature publications, full-length papers in published proceedings of conferences, and books and book articles. A major activity of the Fossil Energy Program is the Advanced Research and Technology Development (AR and TD) Materials Program. The objective of the AR and TD Materials Program is to conduct research and development on materials for fossil energy applications, with a focus on the longer-term needs for materials with general applicability to the various fossil fuel technologies. Beginning with this report, publications of the AR and TD Materials Program, previously compiled in separate reports, and publications from non-materials activities of the Fossil Energy Program will be combined in a single report.

  16. Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study

    NASA Astrophysics Data System (ADS)

    Shukla, Manoj K.; Leszczynski, Jerzy

    2010-11-01

    A comprehensive analysis of the performance of the TD-DFT method using different density functionals including recently developed medium and long-range correlation corrected density functionals have been carried out for lower-lying electronic singlet valence transitions of nucleic acid bases and the Watson-Crick base pairs in the gas phase and in the water solution. The standard 6-311++G(d,p) basis set was used. Ground state geometries of bases and base pairs were optimized at the M05-2X/6-311++G(d,p) level. The nature of potential energy surfaces (PES) was ascertained through the harmonic vibrational frequency analysis; all geometries were found to be minima at the respective PES. Electronic singlet vertical transition energies were also computed at the CC2/def2-TZVP level in the gas phase. The effect of state-specific water solvation on TD-DFT computed transition energies was considered using the PCM model. For the isolated bases the performance of the B3LYP functional was generally found to be superior among all functionals, but it measurably fails for charge-transfer states in the base pairs. The CC2/def2-TZVP computed transition energies were also revealed to be inferior compared with B3LYP results for the isolated bases. The performance of the ωB97XD, CAM-B3LYP and BMK functionals were found to be similar and comparable with the CC2 results for the isolated bases. However, for the Watson-Crick adenine-thymine and guanine-cytosine base pairs the performance of the ωB97XD functional was found to be the best among all the studied functionals in the present work in predicting the locally excited transitions as well as charge transfer states.

  17. Density of Spray-Formed Materials

    SciTech Connect

    Kevin M. McHugh; Volker Uhlenwinkel; Nils Ellendr

    2008-06-01

    Spray Forming is an advanced materials processing technology that transforms molten metal into a near-net-shape solid by depositing atomized droplets onto a substrate. Depending on the application, the spray-formed material may be used in the as-deposited condition or it may undergo post-deposition processing. Regardless, the density of the as-deposited material is an important issue. Porosity is detrimental because it can significantly reduce strength, toughness, hardness and other properties. While it is not feasible to achieve fully-dense material in the as-deposited state, density greater than 99% of theoretical density is possible if the atomization and impact conditions are optimized. Thermal conditions at the deposit surface and droplet impact angle are key processing parameters that influence the density of the material. This paper examines the factors that contribute to porosity formation during spray forming and illustrates that very high as-deposited density is achieved by optimizing processing parameters.

  18. Method of synthesizing a low density material

    DOEpatents

    Lorensen, L.E.; Monaco, S.B.

    1987-02-27

    A novel method of synthesizing a polymeric material of low density of the order of 50mg/cc or less. Such a low density material has applications in many areas including laser target fabrication. The method comprises preparing a polymer blend of two incompatible polymers as a major and a minor phase by mixing them and extruding the mixture, and then selectively extracting the major component, to yield a fine, low density structure.

  19. Fabrication of low density ceramic material

    DOEpatents

    Meek, T.T.; Blake, R.D.; Sheinberg, H.

    1985-01-01

    A precursor mixture and a method of making a low-density ceramic structural material are disclosed. The precursor mixture includes hollow microballoons, typically made of glass, together with a cementing agent capable of being cured by microwave irradiation. A preferred cementing agent is liquid hydrated potassium silicate, which is mixed with the glass microballoons to form a slurry. Upon irradiation the potassium silicate is dehydrated to form a solid porous matrix in which the microballoons are evenly distributed. Ground glass or other filling agents may be included in the slurry to enhance the properties of the final product. Low-density structural ceramics having densities on the order of 0.1 to 0.3 are obtained.

  20. Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine Monohydrate by Density Functional Theory approach.

    PubMed

    Sylvestre, S; Sebastian, S; Edwin, S; Amalanathan, M; Ayyapan, S; Jayavarthanan, T; Oudayakumar, K; Solomon, S

    2014-12-10

    In this work we report the vibrational spectral analysis of l-Asparagine Monohydrate (LAM) molecule by using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features have been computed using density functional B3LYP method with 6-311G(d,p) as basis set. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in σ(*) and π(*) antibonding orbitals and second order delocalization energies E((2)) confirms the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental spectra.

  1. Density fluctuations in vibrated granular materials

    SciTech Connect

    Nowak, E.R.; Knight, J.B.; Ben-Naim, E.; Jaeger, H.M.; Nagel, S.R.

    1998-02-01

    We report systematic measurements of the density of a vibrated granular material as a function of time. Monodisperse spherical beads were confined to a cylindrical container and shaken vertically. Under vibrations, the density of the pile slowly reaches a final steady-state value about which the density fluctuates. We have investigated the frequency dependence and amplitude of these fluctuations as a function of vibration intensity {Gamma}. The spectrum of density fluctuations around the steady state value provides a probe of the internal relaxation dynamics of the system and a link to recent thermodynamic theories for the settling of granular material. In particular, we propose a method to evaluate the compactivity of a powder, first put forth by Edwards and co-workers, that is the analog to temperature for a quasistatic powder. We also propose a stochastic model based on free volume considerations that captures the essential mechanism underlying the slow relaxation. We compare our experimental results with simulations of a one-dimensional model for random adsorption and desorption. {copyright} {ital 1998} {ital The American Physical Society}

  2. Research on high energy density capacitor materials

    NASA Technical Reports Server (NTRS)

    Somoano, Robert

    1988-01-01

    The Pulsed Plasma thruster is the simplest of all electric propulsion devices. It is a pulsed device which stores energy in capacitors for each pulse. The lifetimes and energy densities of these capacitors are critical parameters to the continued use of these thrusters. This report presents the result of a research effort conducted by JPL into the materials used in capacitors and the modes of failure. The dominant failure mechanism was determined to be material breakdown precipitated by heat build-up within the capacitors. The presence of unwanted gas was identified as the source of the heat. An aging phenomena was discovered in polycarbonate based capacitors. CO build-up was noted to increase with the number of times the capacitor had been discharged. Improved quality control was cited as being essential for the improvement of capacitor lifetimes.

  3. Creep deformation of TD-nickel chromium

    NASA Technical Reports Server (NTRS)

    Kane, R. D.; Ebert, L. J.

    1976-01-01

    An investigation was conducted of the mechanical behavioral characteristics of thoria-dispersed (TD) NiCr materials at elevated temperatures. The experimental procedure used is discussed along with the significance of the obtained results. Attention is given to basic creep behavior and creep thermal activation parameter measurements. It is found that the overall creep behavior of TD-NiCr can be explained on the basis of the relative contributions of two parallel-concurrent deformation mechanisms, including diffusion controlled grain boundary sliding and dislocation motion.

  4. On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path.

    PubMed

    Petrone, Alessio; Cimino, Paola; Donati, Greta; Hratchian, Hrant P; Frisch, Michael J; Rega, Nadia

    2016-10-11

    We simulated the intrinsic reaction path of the Green Fluorescent Protein (GFP) proton shuttle in both the ground state (S0) and first singlet excited state (S1), accounting for the main energetic and steric effects of the protein in a convenient model including the chromophore, the crystallographic water, and the residues directly involved in the proton transfer event. We adopted density functional theory (DFT) and time-dependent density functional theory (TD-DFT) levels to define the potential energy surfaces of the two electronic states, and we compared results obtained by the Damped Velocity Verlet and the Hessian-based Predictor-Corrector integrators of the intrinsic reaction coordinate, which gave a comparable and consistent picture of the mechanism. We show that, at S1, the GFP proton transfer becomes favored, with respect to S0, as suggested by the experimental evidence. As an important finding, this change is strictly related to the rearrangement of the hydrogen bond network composing the reaction path, which, in S1, relaxes to a tighter and planar configuration, as a consequence of the photoinduced relaxation in the GFP chromophore structure, thus prompting more effectively for the proton shuttle. Therefore, we give an unprecedented direct proof of the key role played by the photoinduced structural relaxation of the GFP on the chromophore photoacidity, validating, in particular, the hypothesis of Fang and co-workers [Nature 2009, 462, 200].

  5. Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations.

    PubMed

    Ehara, Masahiro; Fukuda, Ryoichi; Adamo, Carlo; Ciofini, Ilaria

    2013-11-05

    A recently proposed charge-transfer (CT) index and some related quantities aimed to the description of CT excitations in push-pull donor-acceptor model systems were computed in vacuum and in ethanol by the direct symmetry-adapted cluster-configuration interaction (SAC-CI) method including solvent effects by means of the nonequilibrium state-specific approach. The effects of both solvation and electron correlations on these quantities were found to be significant. The present results are also in line with previous time-dependent (TD) density functional theory calculations and they demonstrate that SAC-CI provides a description of the excitation character close to that of TD-PBE0. Indeed, CT indices evaluated by the SAC-CI and TD-PBE0 would be useful in the field of materials chemistry, for the design and development of novel molecular materials.

  6. Density functional theory in materials science

    PubMed Central

    Neugebauer, Jörg; Hickel, Tilmann

    2013-01-01

    Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but strongly governed by microstructure. The latter is a consequence of carefully selected process conditions (e.g., mechanical forming and annealing in metallurgy or epitaxial growth in semiconductor technology). A key task of computational materials science is to unravel the often hidden composition–structure–property relationships using computational techniques. The present paper does not aim to give a complete review of all aspects of materials science. Rather, we will present the key concepts underlying the computation of selected material properties and discuss the major classes of materials to which they are applied. Specifically, our focus will be on methods used to describe single or polycrystalline bulk materials of semiconductor, metal or ceramic form. PMID:24563665

  7. Excited state proton-coupled electron transfer in 8-oxoG-C and 8-oxoG-A base pairs: a time dependent density functional theory (TD-DFT) study.

    PubMed

    Kumar, Anil; Sevilla, Michael D

    2013-08-01

    In a recent experiment, the repair efficiency of DNA thymine cyclobutane dimers (T<>T) on UV excitation of 8-oxoG base paired either to C or A was reported. An electron transfer mechanism from an excited charge transfer state of 8-oxoG-C (or 8-oxoG-A) to T<>T was proposed and 8-oxoG-A was found to be 2-3 times more efficient than 8-oxoG-C in repair of T<>T. Intra base pair proton transfer (PT) in charge transfer (CT) excited states of the base pairs was proposed to quench the excited state and prevent T<>T repair. In this work, we investigate this process with TD-DFT calculations of the excited states of 8-oxoG-C and 8-oxoG-A base pairs in the Watson-Crick and Hoogsteen base pairs using long-range corrected density functional, ωB97XD/6-31G* method. Our gas phase calculations showed that CT excited state ((1)ππ*(CT)) of 8-oxoG-C appears at lower energy than the 8-oxoG-A. For 8-oxoG-C, TD-DFT calculations show the presence of a conical intersection (CI) between the lowest (1)ππ*(PT-CT) excited state and the ground state which likely deactivates the CT excited state via a proton-coupled electron transfer (PCET) mechanism. The (1)ππ*(PT-CT) excited state of 8-oxoG-A base pair lies at higher energy and its crossing with ground state is inhibited because of a high energy gap between (1)ππ*(PT-CT) excited state and ground state. Thus the gas phase calculations suggest the 8-oxoG-A would have longer excited state lifetimes. When the effect of solvation is included using the PCM model, both 8-oxoG-A and 8-oxoG-C show large energy gaps between the ground state and both the excited CT and PT-CT states and suggest little difference would be found between the two base pairs in repair of the T<>T lesion. However, in the FC region the solvent effect is greatly diminished owing to the slow dielectric response time and smaller gaps would be expected.

  8. Density-permittivity relationships for powdered and granular materials

    SciTech Connect

    Nelson, S.O.

    2005-10-01

    Relationships between the permittivities of powdered or granular solid materials and their bulk densities (density of the air-particle mixture) are discussed. Linear relationships between functions of the permittivity and bulk density are identified that are useful in determining permittivity of solids from measurements of the permittivity of pulverized samples. The usefulness of several dielectric mixture equations for calculating solid material permittivity from measured permittivity of pulverized samples is also discussed. Results of testing linear extrapolation techniques and dielectric mixture equations on pulverized coal, limestone, plastics, and granular wheat and flour are presented. Recommendations are provided for reliable estimation of solid material permittivities or changes in permittivities of powdered and granular materials as a result of changes in their bulk densities.

  9. Fossil Energy Advanced Research and Technology Development (AR TD) Materials Program semiannual progress report for the period ending September 30, 1991

    SciTech Connect

    Judkins, R.R.; Cole, N.C.

    1992-04-01

    The objective of the Fossil Energy Advanced Research and Technology Development Materials Program is to conduct research and development on materials for fossil energy applications with a focus on the longer-term and generic needs of the various fossil fuel technologies. The Program includes research aimed toward a better understanding of materials behavior in fossil energy environments and the development of new materials capable of substantial enhancement of plant operations and reliability. Research is outlined in four areas: Ceramics, New Alloys, Corrosion and Erosion Research, and Technology Development and Transfer. (VC)

  10. Fossil Energy Advanced Research and Technology Development (AR&TD) Materials Program semiannual progress report for the period ending September 30, 1991. Fossil Energy Program

    SciTech Connect

    Judkins, R.R.; Cole, N.C.

    1992-04-01

    The objective of the Fossil Energy Advanced Research and Technology Development Materials Program is to conduct research and development on materials for fossil energy applications with a focus on the longer-term and generic needs of the various fossil fuel technologies. The Program includes research aimed toward a better understanding of materials behavior in fossil energy environments and the development of new materials capable of substantial enhancement of plant operations and reliability. Research is outlined in four areas: Ceramics, New Alloys, Corrosion and Erosion Research, and Technology Development and Transfer. (VC)

  11. Separation of colloidal two dimensional materials by density gradient ultracentrifugation

    SciTech Connect

    Kuang, Yun; Song, Sha; Huang, Jinyang; Sun, Xiaoming

    2015-04-15

    Two-dimensional (2D) materials have been made through various approaches but obtaining monodispersed simply by synthesis optimization gained little success, which highlighted the need for introducing nanoseparation methods. Density gradient ultracentrifugation method has emerged as a versatile and scalable method for sorting colloidal 2D nanomaterials. Isopycnic separation was applied on thickness-dependent separation of graphene nanosheets. And rate-zonal separation, as a more versatile separation method, demonstrated its capability in sorting nanosheets of chemically modified single layered graphene, layered double hydroxide, and even metallic Ag. Establishing such density gradient ultracentrifugation method not only achieves monodispersed nanosheets and provides new opportunities for investigation on size dependent properties of 2D materials, but also makes the surface modification possible by introducing “reaction zones” during sedimentation of the colloids. - Graphical abstract: Two-dimensional (2D) materials have been made through various approaches but obtaining monodispersed simply by synthesis optimization gained little success, which highlighted the need for introducing nanoseparation methods. Density gradient ultracentrifugation method has emerged as a versatile and scalable method for sorting colloidal 2D nanomaterials according to their size of thickness difference. Establishing such density gradient ultracentrifugation method not only achieves monodispersed nanosheets and provides new opportunities for investigation on size dependent properties of 2D materials, but also makes the surface modification possible by introducing “reaction zones” during sedimentation of the colloids. - Highlights: • Density gradient ultracentrifugation was applied on size separation of 2D material. • Isopycnic separation was applied on separation of low density materials. • Rate-zonal separation was applied on separation of large density materials. • Size

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

    SciTech Connect

    Webster, R. Harrison, N. M.; Bernasconi, L.

    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.

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

    PubMed

    Webster, R; Bernasconi, L; Harrison, N M

    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 cHF and show that there exists one value of cHF (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

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

    NASA Astrophysics Data System (ADS)

    Webster, R.; Bernasconi, L.; Harrison, N. M.

    2015-06-01

    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 cHF and show that there exists one value of cHF (˜0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  15. Magnetocaloric Materials and the Optimization of Cooling Power Density

    NASA Technical Reports Server (NTRS)

    Wikus, Patrick; Canavan, Edgar; Heine, Sarah Trowbridge; Matsumoto, Koichi; Numazawa, Takenori

    2014-01-01

    The magnetocaloric effect is the thermal response of a material to an external magnetic field. This manuscript focuses on the physics and the properties of materials which are commonly used for magnetic refrigeration at cryogenic temperatures. After a brief overview of the magnetocaloric effect and associated thermodynamics, typical requirements on refrigerants are discussed from a standpoint of cooling power density optimization. Finally, a compilation of the most important properties of several common magnetocaloric materials is presented.

  16. Deformation and annealing response of TD-nickel chromium sheet

    NASA Technical Reports Server (NTRS)

    Kane, R. D.; Ebert, L. J.

    1973-01-01

    The deformation and annealing response of TD-nickel chromium (TD-NiCr) 0.1 inch thick sheet was examined using various cold-rolling and annealing treatments. Upon annealing (above 816 C (1500 F), the as-received material was converted from an initially ultra-fine grain size (average grain dimension 0.51 micron) to a large grain structure. Increases in grain size by a factor of 100 to 200 were observed for this transformation. However, in those material states where the large grain transformation was absent, a fine grain recrystallized structure formed upon annealing (above 732 C (1350 F)). The deformation and annealing response of TD-NiCr sheet was evaluated with respect to the processing related variables as mode and severity of deformation and annealing temperature. Results indicate that the large grain transformation, classical primary recrystallization occurs. Using selected materials produced during the deformation and annealing study, the elevated temperature tensile properties of TD-NiCr sheet were examined in the temperature range 593 C (1100 F) to 1093 C (2000 F). It was observed that the elevated temperature tensile properties of TD-NiCr sheet could be optimized by the stabilization of a large grain size in this material using the cold working and/or annealing treatments developed during the present investigation.

  17. Microwave dielectric sensing of bulk density of granular materials

    NASA Astrophysics Data System (ADS)

    Trabelsi, Samir; Kraszewski, Andrzej W.; Nelson, Stuart O.

    2001-12-01

    A nondestructive dielectric method for sensing bulk density of granular materials is presented. The bulk density is determined from measurement of the dielectric properties of these materials at a single microwave frequency without knowledge of their moisture content and temperature. Bulk density calibration equations are generated from a complex-plane representation of the dielectric properties normalized with respect to bulk density. The effectiveness of the method is shown through measurement of the dielectric properties at 7 GHz for materials with significant compositional and structural differences, i.e. wheat, oats, corn and soybeans, over wide ranges of moisture content and temperature. The standard error of calibration and the relative error calculated for each material indicate that the method is as accurate as or better than commonly used methods for on-line density determination. Because the density is expressed in terms of the relative complex permittivity, the method can be applied regardless of the measurement technique (using transmission lines, a resonant cavity, admittance or impedance).

  18. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

    DOE PAGES

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; ...

    2014-02-26

    We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be themore » inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes’ shift.« less

  19. Laser Propagation in Nanostructured Ultra-Low-Density Materials

    SciTech Connect

    Fournier, K. B.; Colvin, J.; Yogo, A; Kemp, G. E.; Matsukuma, H.; Tanaka, N.; Zhang, Z.; Koga, K.; Tosaki, S.; Nishimura, H.

    2016-03-15

    The nanostructure of very-low-density aerogels (< 10 mg/cm3) affects the laser heating and propagation of the subsequent heat front. Simulations treat these materials as an atomistic medium without any structure differentiating between near-solid-density material and voids. Thus, simulations fail to predict the effects of the aerogel’s physical micro or nanostructure on the laser-matter interaction. We have designed an experiment using the GEKKO XII laser and ILE diagnostics to characterize the ionization-wave propagation and x-ray yield from aerogel and mass-matched gaseous targets as the laser passes through each. By design, the gas and aerogel targets will have identical densities and identical effective ionization states.

  20. Lunar Surface Material - Spacecraft Measurements of Density and Strength

    NASA Technical Reports Server (NTRS)

    Jaffe, L. D.

    1969-01-01

    The relation of the density of the lunar surface layer to depth is probably best determined from spacecraft measurements of the bearing capacity as a function of depth. A comparison of these values with laboratory measurements of the bearing capacity of low-cohesion particulate materials as a function of the percentage of solid indicates that the bulk density at the lunar surface is about 1.1 grams per cubic centimeter and that it increases nearly linearly to about 1.6 grams per cubic centimeter at a depth of 5 centimeters.

  1. Separation of colloidal two dimensional materials by density gradient ultracentrifugation

    NASA Astrophysics Data System (ADS)

    Kuang, Yun; Song, Sha; Huang, Jinyang; Sun, Xiaoming

    2015-04-01

    Two-dimensional (2D) materials have been made through various approaches but obtaining monodispersed simply by synthesis optimization gained little success, which highlighted the need for introducing nanoseparation methods. Density gradient ultracentrifugation method has emerged as a versatile and scalable method for sorting colloidal 2D nanomaterials. Isopycnic separation was applied on thickness-dependent separation of graphene nanosheets. And rate-zonal separation, as a more versatile separation method, demonstrated its capability in sorting nanosheets of chemically modified single layered graphene, layered double hydroxide, and even metallic Ag. Establishing such density gradient ultracentrifugation method not only achieves monodispersed nanosheets and provides new opportunities for investigation on size dependent properties of 2D materials, but also makes the surface modification possible by introducing "reaction zones" during sedimentation of the colloids.

  2. Electromagnetic field energy density in homogeneous negative index materials.

    PubMed

    Shivanand; Webb, Kevin J

    2012-05-07

    An exact separation of both electric and magnetic energies into stored and lost energies is shown to be possible in the special case when the wave impedance is independent of frequency. A general expression for the electromagnetic energy density in such a dispersive medium having a negative refractive index is shown to be accurate in comparison with numerical results. Using an example metamaterial response that provides a negative refractive index, it is shown that negative time-averaged stored energy can occur. The physical meaning of this negative energy is explained as the energy temporarily borrowed by the field from the material. This observation for negative index materials is of interest when approaching properties for a perfect lens. In the broader context, the observation of negative stored energy is of consequence in the study of dispersive materials.

  3. Surface regulated arsenenes as Dirac materials: From density functional calculations

    NASA Astrophysics Data System (ADS)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

    2017-02-01

    Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  4. Advanced Porous Coating for Low-Density Ceramic Insulation Materials

    NASA Technical Reports Server (NTRS)

    Leiser, Daniel B.; Churchward, Rex; Katvala, Victor; Stewart, David; Balter, Aliza

    1988-01-01

    The need for improved coatings on low-density reusable surface insulation (RSI) materials used on the space shuttle has stimulated research into developing tougher coatings. The processing of a new porous composite "coating" for RST called toughened unipiece fibrous insulation Is discussed. Characteristics including performance in a simulated high-speed atmospheric entry, morphological structure before and after this exposure, resistance to Impact, and thermal response to a typical heat pulse are described. It is shown that this coating has improved impact resistance while maintaining optical and thermal properties comparable to the previously available reaction-cured glass coating.

  5. Mixing device for materials with large density differences

    DOEpatents

    Gregg, D.W.

    1994-08-16

    An auger-tube pump mixing device is disclosed for mixing materials with large density differences while maintaining low stirring RPM and low power consumption. The mixing device minimizes the formation of vortexes and minimizes the incorporation of small bubbles in the liquid during mixing. By avoiding the creation of a vortex the device provides efficient stirring of full containers without spillage over the edge. Also, the device solves the problem of effective mixing in vessels where the liquid height is large compared to the diameter. Because of the gentle stirring or mixing by the device, it has application for biomedical uses where cell damage is to be avoided. 2 figs.

  6. Mixing device for materials with large density differences

    DOEpatents

    Gregg, David W.

    1994-01-01

    An auger-tube pump mixing device for mixing materials with large density differences while maintaining low stirring RPM and low power consumption. The mixing device minimizes the formation of vortexes and minimizes the incorporation of small bubbles in the liquid during mixing. By avoiding the creation of a vortex the device provides efficient stirring of full containers without spillage over the edge. Also, the device solves the problem of effective mixing in vessels where the liquid height is large compared to the diameter. Because of the gentle stirring or mixing by the device, it has application for biomedical uses where cell damage is to be avoided.

  7. Three-Dimensional, Nondestructive Imaging of Low Density Materials

    SciTech Connect

    Kinney, J.H.; Haupt, D.L.; Lemay, J.D.

    1999-10-29

    The goal of this study was to develop a three-dimensional imaging method for studies of deformation in low-density materials during loading, and to implement finite element solutions of the elastic equations based on the images. Specimens of silica-reinforced polysiloxane foam pads, 15 mm in diameter by 1 mm thick, were used for this study. The nominal pore density was 50%, and the pores approximated interconnected spheres. The specimens were imaged with microtomography at {approx}16{micro}m resolution. A rotating stage with micrometer driven compression allowed imaging of the foams during deformation with precise registration of the images. A finite element mesh, generated from the image voxels, was used to calculate the mechanical properties of the structure, and the results were compared with conventional mechanical testing. The foam exhibited significant nonlinear behavior with compressive loading. The finite-element calculations from the images, which were in excellent agreement with experimental data, suggested that nonlinear behavior in the load displacement curves arises from buckling of the cell walls during compression and not from any nonlinear properties of the base elastomer. High-resolution microtomography, coupled with efficient finite-element modeling, shows promise for improving our understanding of the deformation behavior of cellular materials.

  8. Microstructural characterization of pressed HMX material sets at differing densities

    NASA Astrophysics Data System (ADS)

    Molek, C. D.; Welle, E. J.; Wixom, R. R.; Ritchey, M. B.; Samuels, P.; Horie, Y.

    2017-01-01

    The detonation physics community has embraced the idea that initiation of high explosives (HE) proceeds from an ignition event through subsequent growth to steady detonation. A weakness of all the commonly used ignition and growth models is the microstructural characteristics of the HE are not explicitly incorporated in their ignition and growth terms. This is the case in spite of a demonstrated, but not well-understood, empirical link between particle morphology and initiation of HE. Morphological effects have been parametrically studied in many ways, the majority of efforts focus on establishing a tie between bulk powder metrics and initiation of the pressed beds. More recently, there has been a shift toward characterizing the microstructure of pressed beds in order to understand the underlying mechanisms governing initiation behavior. In this work, we have characterized the microstructures of two HMX classes pressed at three densities using ion bombardment techniques. We find more significant compaction associated with the larger crystalline material - Class 3 - than the smaller fluid energy milled material. The Class 3 material exhibits evidence of crystal cracking. Finally, we discuss this evidence and our attempt to correlate microstructural features to observed changes in continuum level initiation behavior.

  9. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

    SciTech Connect

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; Shevlin, Stephen A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-02-26

    We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be the inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes’ shift.

  10. Sodium pentazolate: A nitrogen rich high energy density material

    NASA Astrophysics Data System (ADS)

    Steele, Brad A.; Oleynik, Ivan I.

    2016-01-01

    Sodium pentazolates NaN5 and Na2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion (N5-) is stabilized in the condensed phase by sodium Na+ cations at pressures exceeding 20 GPa, and becomes metastable upon release of pressure. The sodium azide (NaN3) precursor is predicted to undergo a chemical transformation above 50 GPa into sodium pentazolates NaN5 and Na2N5. The calculated Raman spectrum of NaN5 is in agreement with the experimental Raman spectrum of a previously unidentified substance appearing upon compression and heating of NaN3.

  11. Correlation of materials properties with the atomic density concept

    NASA Technical Reports Server (NTRS)

    1975-01-01

    Based on the hypothesis that the number of atoms per unit volume, accurately calculable for any substance of known real density and chemical composition, various characterizing parameters (energy levels of electrons interacting among atoms of the same or different kinds, atomic mass, bond intensity) were chosen for study. A multiple exponential equation was derived to express the relationship. Various properties were examined, and correlated with the various parameters. Some of the properties considered were: (1) heat of atomization, (2) boiling point, (3) melting point, (4) shear elastic modulus of cubic crystals, (5) thermal conductivity, and (6) refractive index for transparent substances. The solid elements and alkali halides were the materials studied. It is concluded that the number of different properties can quantitively be described by a common group of parameters for the solid elements, and a wide variety of compounds.

  12. Ammonia-(Dinitramido)boranes: High-Energy-Density Materials.

    PubMed

    Bélanger-Chabot, Guillaume; Rahm, Martin; Haiges, Ralf; Christe, Karl O

    2015-09-28

    Two ammonia-(dinitramido)boranes were synthesized by the reaction of dinitroamine with ammonia-borane. These compounds are the first reported examples of (dinitramido)boranes. Ammonia-mono(dinitramido)borane is a perfectly oxygen-balanced high-energy-density material (HEDM) composed of an ammonia-BH2 fuel group and a strongly oxidizing dinitramido ligand. Although it is thermally not stable enough for practical applications, its predicted specific impulse as a solid rocket propellant would be 333 s. Its predicted performance as an explosive matches that of pentaerythtritol tetranitrate (PETN) and significantly exceeds that of trinitrotoluene (TNT). Its structure was established by X-ray crystallography and vibrational and multinuclear NMR spectroscopy. Additionally, the over-oxidized ammoniabis(dinitramido)borane was detected by NMR spectroscopy.

  13. Shear-induced segregation of particles by material density.

    PubMed

    Fan, Yi; Hill, K M

    2015-08-01

    Recently, shear rate gradients and associated gradients in velocity fluctuations (e.g., granular temperatures or kinetic stresses) have been shown to drive segregation of different-sized particles in a manner that reverses at relatively high solids fractions (〈f〉>0.50). Here we investigate these effects in mixtures of particles differing in material density through computational and theoretical studies of particles sheared in a vertical chute where we vary the solids fraction from 〈f〉=0.2 to 0.6. We find that in sparse flows, 〈f〉=0.2 to 0.4, the heavier (denser) particles segregate to lower shear rates similarly to the heavier (larger) particles in mixtures of particles differing only in size. However, there is no segregation reversal at high f in mixtures of particles differing in density. At all solids fractions, heavier (denser) particles segregate to regions of lower shear rates and lower granular temperatures, in contrast with segregation of different-sized particles at high f, where the heavier (larger) particles segregate to the region of higher shear rates. Kinetic theory predicts well the segregation for both types of systems at low f but breaks down at higher f's. Our recently proposed mixture theory for high f granular mixtures captures the segregation trends well via the independent partitioning of kinetic and contact stresses between the two species. In light of these results, we discuss possible directions forward for a model framework that encompasses segregation effects more broadly in these systems.

  14. Method for measuring the density of lightweight materials

    DOEpatents

    Snow, Samuel G.; Giacomelli, Edward J.

    1980-01-01

    This invention relates to a nondestructive method for measuring the density of articles composed of elements having a low atomic number such as plastic and carbon composites. The measurement is accomplished by striking the article with a collimated beam of X radiation, simultaneously monitoring the radiation scattered and the radiation transmitted by the article, then relating the ratio of the radiation scattered to the radiation transmitted with the density of the article. The above method is insensitive to all variables except density.

  15. Laminated thermoplastic composite material from recycled high density polyethylene

    NASA Technical Reports Server (NTRS)

    Liu, Ping; Waskom, Tommy L.

    1994-01-01

    The design of a materials-science, educational experiment is presented. The student should understand the fundamentals of polymer processing and mechanical property testing of materials. The ability to use American Society for Testing and Materials (ASTM) standards is also necessary for designing material test specimens and testing procedures. The objectives of the experiment are (1) to understand the concept of laminated composite materials, processing, testing, and quality assurance of thermoplastic composites and (2) to observe an application example of recycled plastics.

  16. Advanced Density Functional Theory Methods for Materials Science

    NASA Astrophysics Data System (ADS)

    Demers, Steven

    In this work we chiefly deal with two broad classes of problems in computational materials science, determining the doping mechanism in a semiconductor and developing an extreme condition equation of state. While solving certain aspects of these questions is well-trodden ground, both require extending the reach of existing methods to fully answer them. Here we choose to build upon the framework of density functional theory (DFT) which provides an efficient means to investigate a system from a quantum mechanics description. Zinc Phosphide (Zn3P2) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel 'perturbation extrapolation' is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect system. According to calculations, the formation energy of charged phosphorus interstitial defects are very low in n-type Zn3P2 and act as 'electron sinks', nullifying the desired doping and lowering the fermi-level back towards the p-type regime. Going forward, this insight provides clues to fabricating useful zinc phosphide based devices. In addition, the methodology developed for this work can be applied to further doping studies in other systems. Accurate determination of high pressure and temperature equations of state is fundamental in a variety of fields. However, it is often very difficult to cover a wide range of temperatures and pressures in an laboratory setting. Here we develop methods to determine a multi-phase equation of state for Ta through computation. The typical means of investigating thermodynamic properties is via 'classical' molecular

  17. Long-range correction for tight-binding TD-DFT

    SciTech Connect

    Humeniuk, Alexander; Mitrić, Roland

    2015-10-07

    We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known to exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.

  18. Long-range correction for tight-binding TD-DFT

    NASA Astrophysics Data System (ADS)

    Humeniuk, Alexander; Mitrić, Roland

    2015-10-01

    We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known to exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.

  19. Low-Density High-Strength Foamed Materials

    NASA Technical Reports Server (NTRS)

    Wang, T.; Elleman, D.; Kendall, J. M., Jr.

    1984-01-01

    Molten bubbles of metal or plastic coalesce into strong, lightweight materials that look like solidified foam. Bubbles formed in compartment that receives molten material and compressed gas that fills bubbles. Compartment has matrix of nozzles. Leaving nozzles, bubbles fall into acoustic chamber and coalesce; then drop through funnel and are cast into desired shape by extrusion or molding. Materials used for construction, extruded into molds, sawed, nailed, and generally handled as wood.

  20. The role of adequate reference materials in density measurements in hemodialysis

    NASA Astrophysics Data System (ADS)

    Furtado, A.; Moutinho, J.; Moura, S.; Oliveira, F.; Filipe, E.

    2015-02-01

    In hemodialysis, oscillation-type density meters are used to measure the density of the acid component of the dialysate solutions used in the treatment of kidney patients. An incorrect density determination of this solution used in hemodialysis treatments can cause several and adverse events to patients. Therefore, despite the Fresenius Medical Care (FME) tight control of the density meters calibration results, this study shows the benefits of mimic the matrix usually measured to produce suitable reference materials for the density meter calibrations.

  1. Achieving tunable sensitivity in composite high-energy density materials

    NASA Astrophysics Data System (ADS)

    Kuklja, Maija M.; Tsyshevsky, Roman V.; Rashkeev, Sergey

    2017-01-01

    Laser irradiation provides a unique opportunity for selective, predictive, and controlled initiation of energetic materials. We propose a consistent micro-scale mechanism of photoexcitation at the interface, formed by a molecular energetic material and a metal oxide. A specific PETN-MgO model composite is used to illustrate and explain seemingly puzzling experiments on selective laser initiation of energetic materials, which reported that the presence of metal oxide additives triggered the photoinitiation by an unusually low energy. We suggest that PETN photodecomposition is catalyzed by oxygen vacancies (F0 centers) at the MgO surface. The proposed model suggests ways to tune sensitivity of energetic molecular materials to photoinitiation. Our quantum-chemical calculations suggest that the structural point defects (e.g., oxygen vacancies) strongly interact with the molecular material (e.g., adsorbed energetic molecules) by inducing a charge transfer at the interface and hence play an imperative role in governing both energy absorption and energy release in the system. Our approach and conclusions provide a solid basis for novel design of energetic interfaces with desired properties and offers a new perspective in the field of explosive materials and devices.

  2. Td (tetanus and diphtheria) vaccine - what you need to know

    MedlinePlus

    ... Vaccine Information Statement (VIS): www.cdc.gov/vaccines/hcp/vis/vis-statements/td.pdf CDC review information ... Disease Control and website. www.cdc.gov/vaccines/hcp/vis/vis-statements/td.pdf . Accessed April 21, ...

  3. Density separation of materials by using magnetic fluids

    SciTech Connect

    Not Available

    1980-03-01

    The magnetic fluid is a colloidal suspension of magnetite in kerosene, prepared by a low-cost process. Separation is accomplished in an open trough filled with magnetic fluid. A magnetic field is established in the fluid, by energizing an electromagnet having poles on each side of the trough. Due to the design of the magnet poles and air gaps, the magnetic field is strongest at the bottom, about 10,000 oersteds, and uniformly decreases in strength to about 2000 oersteds at the top of the fluid. Therefore, the magnetic field gradient increases with depth. The magnetic force attracts the entire separation medium (magnetic fluid) creating a reaction force of equal magnitude and acting in the opposite direction. This reaction created within a magnetic fluid/magnetic field combination is called a magnetic levitation force. It increases with the field strength. In this case because the magnetic field is strongest at the bottom of the trough, the magnetic levitation force will quickly float lighter material while heavier material sinks. The separated materials are removed from the trough by two conveyor belts. Sink materials are collected near the bottom while float materials are collected near the surface. Changing the magnetic field strength, by changing the current through the electromagnet and/or the magnetic strength of the magnetic fluid allows wide variations.

  4. Materials for high-density electronic packaging and interconnection

    NASA Technical Reports Server (NTRS)

    1990-01-01

    Electronic packaging and interconnections are the elements that today limit the ultimate performance of advanced electronic systems. Materials in use today and those becoming available are critically examined to ascertain what actions are needed for U.S. industry to compete favorably in the world market for advanced electronics. Materials and processes are discussed in terms of the final properties achievable and systems design compatibility. Weak points in the domestic industrial capability, including technical, industrial philosophy, and political, are identified. Recommendations are presented for actions that could help U.S. industry regain its former leadership position in advanced semiconductor systems production.

  5. Correlation of materials properties with the atomic density concept

    NASA Technical Reports Server (NTRS)

    Bradstreet, S. W.

    1973-01-01

    Progress is described in developing, through mathematical expressions, values for the parameters which apparently determine the values of atomic density, melting point, and principal elastic constant for the alkali halides. This necessarily required the review and refinement of these data for the monohalides in general and for LiH. A more sensitive and dimensionless expression of the mass factor appears to have promise and a still more sensitive one is suggested for future study. A periodicity factor based on inert gas core configuration has been suggested to replace the atomic number previously used.

  6. Carbon Nanotube Spaceframes for Low-Density Aerospace Materials

    DTIC Science & Technology

    2012-01-26

    Functionalization Methods Chemically sculpting carbon nanotubes into nano-objects of the type needed for synthesizing CNT spaceframe materials require two...distinct functionalization chemistries that produce distinct functional structures at the ends of the nanotubes and on the sidewalls of the nanotubes ...which are applied to the nanotubes . In this project, oxidative etching techniques were explored for end selective functionalization . Selective

  7. A Method for Determining Bulk Density, Material Density, and Porosity of Melter Feed During Nuclear Waste Vitrification

    SciTech Connect

    Hilliard, Zachary; Hrma, Pavel; Vance, E.

    2015-09-24

    Abstract Glass making efficiency largely depends on heat transfer to reacting glass batch (melter feed), which in turn is influenced by the bulk density (ρb) and porosity (Φ) as functions of temperature (T). Neither b(T) nor Φ(T) functions are readily accessible to direct measurement, but they can be determined based on monitoring the profile area of heated glass batch pellets and material density of batches quenched at various stages of conversion via pycnometry. For the determination of Φb, the bulk volume must be calculated as a function of temperature. This is done via a program constructed in MATLAB which takes an image of a pellet profile at a given temperature and calculates the volume of said pellet. The quenched density measured by pycnometry must be converted to the density at heat treatment temperature. This is done by taking into account the volume change due to thermal expansion/contraction.

  8. Molecular Design of Low-Density Multifunctional Hybrid Materials

    DTIC Science & Technology

    2016-01-01

    Inclusion of the organic phase makes the fatigue-insensitive organosilicate matrix prone to fatigue like any other polymer . However, inclusion of...THE ABOVE ORGANIZATION . 1. REPORT DATE (DD-MM-YYYY) 29-01-2016 2. REPORT TYPE Final Report 3. DATES COVERED (From - To) April 1, 2012 - Oct. 31... ORGANIZATION NAME(S) AND ADDRESS(ES) Stanford University Department of Materials Science and Engineering 8. PERFORMING ORGANIZATION REPORT NUMBER

  9. Method of altering the effective bulk density of solid material and the resulting product

    DOEpatents

    Kool, Lawrence B.; Nolen, Robert L.; Solomon, David E.

    1983-01-01

    A method of adjustably tailoring the effective bulk density of a solid material in which a mixture comprising the solid material, a film-forming polymer and a volatile solvent are sprayed into a drying chamber such that the solvent evaporates and the polymer dries into hollow shells having the solid material captured within the shell walls. Shell density may be varied as a function of solid/polymer concentration, droplet size and drying temperature.

  10. Quantifying Density, Water Adsorption and Equilibration Properties of Wind Tunnel Materials

    NASA Astrophysics Data System (ADS)

    Yu, Xinting; Horst, Sarah; He, Chao; Bridges, Nathan; Burr, Devon M.; Sebree, Joshua

    2016-10-01

    Aeolian processes are found on various planetary bodies including Earth, Venus, Mars, Titan, Triton, Pluto, and Comet 67P. Wind tunnels can simulate aeolian processes under different planetary parameters, with the robustness of results relying on experimental conditions and understanding of experimental materials. Threshold wind speed, the minimum wind speed to initiate saltation, is one parameter that can be investigated in wind tunnels. Liquid water adsorbed on wind tunnel materials could greatly enhance the threshold wind speed by increasing the interparticle force, density, and effective size of particles. Previous studies have shown that this effect could increase the threshold by 100% by putting 0.3-0.6% of water into typical dry quartz sand (Fecan et al. 1998). In order to simulate the weight of particles on other planetary bodies where gravity is significantly lower than on Earth, low-density materials are used in planetary wind tunnels, including walnut shells, activated charcoal, iced tea, and instant coffee.We first quantified the densities for all wind tunnel materials using a pycnometer and updated the density for low-density materials (e.g., walnut shells have density of 1.4 g/cm3 instead of 1.1 g/cm3 in the literature (Greeley et al. 1980)). Then we present a set of measurements that quantify water adsorption for both low and high-density materials (sand, basalt, and chromite). We first measured the water content and equilibration timescales for the materials through gravimetric measurements. We found low-density materials tend to have much more water (>5%) compared to high-density materials (<1%). Low-density materials also tend to equilibrate with air over much longer timescales (> 6 hrs) compared to high-density materials (10-50 minutes). Since only water adsorbed on the particle surface would change the interparticle force, we then separate the surface and internal water using thermo-gravimetric analysis, and found that >80% of the water is still

  11. Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.

    PubMed

    Jacquemin, Denis; Perpète, Eric A; Ciofini, Ilaria; Adamo, Carlo

    2010-05-11

    The calculation of transition energies for electronically excited states remains a challenge in quantum chemistry, for which time-dependent density functional theory (TD-DFT) is often viewed as a balanced (computational effort/obtained accuracy) technique. In this study, we benchmark 34 DFT functionals in the specific framework of TD-DFT calculations for singlet-triplet transitions. The results are compared to accurate wave function data reported for the same set of 63 excited-states, and it turns out that, within the selected TD-DFT framework, BMK and M06-2X emerge as the most efficient hybrids. This investigation clearly illustrates that the conclusions drawn for singlet excited states do not necessarily hold for triplet states, even for similar molecular structures.

  12. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

    NASA Astrophysics Data System (ADS)

    Saal, James E.; Kirklin, Scott; Aykol, Muratahan; Meredig, Bryce; Wolverton, C.

    2013-11-01

    High-throughput density functional theory (HT DFT) is fast becoming a powerful tool for accelerating materials design and discovery by the amassing tens and even hundreds of thousands of DFT calculations in large databases. Complex materials problems can be approached much more efficiently and broadly through the sheer quantity of structures and chemistries available in such databases. Our HT DFT database, the Open Quantum Materials Database (OQMD), contains over 200,000 DFT calculated crystal structures and will be freely available for public use at http://oqmd.org. In this review, we describe the OQMD and its use in five materials problems, spanning a wide range of applications and materials types: (I) Li-air battery combination catalyst/electrodes, (II) Li-ion battery anodes, (III) Li-ion battery cathode coatings reactive with HF, (IV) Mg-alloy long-period stacking ordered (LPSO) strengthening precipitates, and (V) training a machine learning model to predict new stable ternary compounds.

  13. Oxidation of TD nickel at 1050 C and 1200 C as compared with three grades of nickel of different purity

    NASA Technical Reports Server (NTRS)

    Lowell, C. E.; Grisaffe, S. J.; Deadmore, D. L.

    1972-01-01

    The isothermal oxidation of three nickels of different purity, Ni-200, Ni-270, and JM-Ni, was compared with that of TD-Ni in air at 1050 and 1200 C. The samples were oxidized as ground, as polished, or as annealed and polished. Weight change, metal loss, scale thickness, oxide morphology, and scale texture were determined. In degree of oxidation, TD-Ni was nearly the same as the higher purity materials, Ni-270 and JM-Ni; and less pure Ni-200 oxidized more than the others. However, in microstructure and scale texture the TD-Ni more closely resembled Ni-200. Grinding only charged the texture of the oxides of Ni_200 and TD-Ni.

  14. Electrode material dependence of two-dimensional electron and vapour density distribution over vacuum arc discharge

    NASA Astrophysics Data System (ADS)

    Inada, Y.; Matsuoka, S.; Kumada, A.; Ikeda, H.; Hidaka, K.

    2017-03-01

    Electrode material dependence of intense-mode vacuum arc behaviour was systematically investigated by using the Shack-Hartmann method capable of simultaneously visualising two-dimensional electron and metal vapour density distributions from single-shot recordings. The electrode materials studied included Cu, CuCr (Cu75Cr25 wt. %), WC, and AgWC (Ag40WC60 wt. %). A comparison between the Cu and CuCr electrodes showed that the metal vapour densities for the CuCr decreased in an even shorter time scale than for the Cu. In the case of the WC electrodes, the widths of the electron density distributions became narrower as the arc current decreased although the electron densities hardly decreased in the decaying process of the arc current. The density measurements conducted at the late stage of the vacuum arcs demonstrated that the metal vapour densities around the anode were maintained at the highest value for the AgWC among the electrode materials in this study.

  15. van der Waals Density Functional Theory vdW-DFq for Semihard Materials

    NASA Astrophysics Data System (ADS)

    Peng, Qing; de, Suvranu

    There are a large number of materials with mild stiffness, which are not as soft as tissues and not as strong as metals. These semihard materials includes energetic materials, molecular crystals, layered materials, and van der Waals crystals. The integrity and mechanical stability are mainly determined by the interactions between instantaneously induced dipoles, the so called London dispersion force or van der Waals force. It is challenging to accurately model the structural and mechanical properties of these semihard materials in the frame of density functional theory where the non-local correlation functionals are not well known. Here we propose a van der Waals density functional named vdW-DFq to accurately model the density and geometry of semihard materials. Using β-cyclotetramethylene tetranitramine as a prototype, we adjust the enhancement factor of the exchange energy functional with generalized gradient approximations. We find this method to be simple and robust over a wide tuning range when calibrating the functional on-demand with experimental data. With a calibrated value q = 1 . 05 , the proposed vdW-DFq method shows good performance in predicting the geometries of 11 common energetic material molecular crystals and 3 typical layered van der Waals crystals. The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # HDTRA1-13-1-0025.

  16. Influence of Surface Material on the BCl Density in Inductively Coupled Discharges

    SciTech Connect

    Blain, M.G.; Hamilton, T.W.; Hebner, G.A.

    1999-03-15

    The relative density of BCl radicals has been measured in a modified Applied Materials DPS metal etch chamber using laser-induced fluorescence. In plasmas containing mixtures of BCl{sub 3} with Cl{sub 2}, Ar and/or N{sub 2}, the relative BCl density was measured as a function of source and bias power, pressure, flow rate, BCl{sub 3}/Cl{sub 2} ratio and argon addition. To determine the influence of surface materials on the bulk plasma properties, the relative BCl density was measured using four different substrate types; aluminum, alumina, photoresist, and photoresist-patterned aluminum. In most cases, the relative BCl density was highest above photoresist-coated wafers and lowest above blanket aluminum wafers. The BCl density increased with increasing source power and the ratio of BCl{sub 3} to Cl{sub 2}, while the addition of N{sub 2} to a BCl{sub 3}/Cl{sub 2} plasma resulted in a decrease in BCl density. The BCl density was relatively insensitive to changes in the other plasma parameters.

  17. Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study.

    PubMed

    Shrestha, Kushal; Virgil, Kyle A; Jakubikova, Elena

    2016-07-28

    Tetrapyrrole-based pigments play a crucial role in photosynthesis as principal light absorbers in light-harvesting chemical systems. As such, accurate theoretical descriptions of the electronic absorption spectra of these pigments will aid in the proper description and understanding of the overall photophysics of photosynthesis. In this work, time-dependent density functional theory (TD-DFT) at the CAM-B3LYP/6-31G* level of theory is employed to produce the theoretical absorption spectra of several tetrapyrrole-based pigments. However, the application of TD-DFT to large systems with several hundreds of atoms can become computationally prohibitive. Therefore, in this study, TD-DFT calculations with reduced orbital spaces (ROSs) that exclude portions of occupied and virtual orbitals are pursued as a viable, computationally cost-effective alternative to conventional TD-DFT calculations. The effects of reducing orbital space size on theoretical spectra are qualitatively and quantitatively described, and both conventional and ROS results are benchmarked against experimental absorption spectra of various tetrapyrrole-based pigments. The orbital reduction approach is also applied to a large natural pigment assembly that comprises the principal light-absorbing component of the reaction center in purple bacteria. Overall, we find that TD-DFT calculations with proper and judicious orbital space reductions can adequately reproduce conventional, full orbital space, TD-DFT results of all pigments studied in this work.

  18. Density functional theory and beyond-opportunities for quantum methods in materials modeling semiconductor technology.

    PubMed

    Shankar, Sadasivan; Simka, Harsono; Haverty, Michael

    2008-02-13

    In the semiconductor industry, the use of new materials has been increasing with the advent of nanotechnology. As critical dimensions decrease, and the number of materials increases, the interactions between heterogeneous materials themselves and processing increase in complexity. Traditionally, applications of ab initio techniques are confined to electronic structure and band gap calculations of bulk materials, which are then used in coarse-grained models such as mesoscopic and continuum models. Density functional theory is the most widely used ab initio technique that was successfully extended to several applications. This paper illustrates applications of density functional theory to semiconductor processes and proposes further opportunities for use of such techniques in process development.

  19. Understanding how Supernova Light Curves are Affected by the Density Profiles of Extended Material

    NASA Astrophysics Data System (ADS)

    Mühleisen, Marc; Piro, Anthony

    2017-01-01

    The light curve of a supernova can provide important clues about the structure of the exploding progenitor. When extended material is present, shock cooling of this material can lead to a prominent early peak distinct from the main radioactive nickel peak, as seen in some Type IIb supernovae. We explore whether the density profile of the extended material plays a role in shaping these light curves. We perform a series of numerical supernova simulations with a range of extended mass configurations. We find that steeper density profiles for the extended material shrink the width and decrease the luminosity of the early peak of the light curve. We conclude that light curves with a distinct, early peak do not imply a particular structure, but rather may arise from several distinct mass configurations. This places limits on how much can be inferred about the progenitor's structure from its light curve.

  20. Density functional calculations in the automotive industry: Catalyst supports and hydrogen storage materials

    NASA Astrophysics Data System (ADS)

    Wolverton, Christopher

    2006-03-01

    In my talk, I will describe some uses of density functional theory (DFT) calculations in the research laboratory at Ford, and particularly highlight work that was inspired by, or performed in collaboration with Ken Hass. I begin with a discussion of past work on γ-Al2O3 catalyst support materials, but also discuss the current main focus of our group's activities: hydrogen storage materials. Catalyst Supports: In current three-way automotive catalysts, precious metals are often supported by the phase of aluminum oxide known as γ-Al2O3. Despite the ubiquitous nature of this oxide in current automobile catalysts, and a considerable amount of effort expended to understand this material, many questions about the phase stability and even crystal structure of γ-Al2O3 remain. DFT calculations have made significant progress in unraveling these unanswered questions, allowing one to construct realistic models of the supported catalysts materials. Hydrogen Storage Materials: One of the major bottlenecks to the widespread use of hydrogen-fueled vehicles is the ability to store sufficient energy on-board to enable vehicle attributes acceptable to customers. I will give a general introduction to the topic of hydrogen storage, and a broad survey of the various classes of hydrogen storage technologies, and point out some pros and cons associated with each class. Currently known technologies have insufficient usable energy densities, and I will describe how DFT calculations are aiding the search for improved high density storage materials.

  1. A Simple Method for Determination of the Density of Granular Materials

    ERIC Educational Resources Information Center

    Tsutsumanova, G. G.; Kirilov, K. M.; Russev, S. C.

    2012-01-01

    A simple experiment using low cost equipment for the determination of the density of granular materials, without immersing them in a liquid, is presented. It is based only on the ideal gas state equation, so it is a good experimental task for undergraduate and high school students. (Contains 2 tables and 5 figures.)

  2. A zero density change phase change memory material: GeTe-O structural characteristics upon crystallisation.

    PubMed

    Zhou, Xilin; Dong, Weiling; Zhang, Hao; Simpson, Robert E

    2015-06-11

    Oxygen-doped germanium telluride phase change materials are proposed for high temperature applications. Up to 8 at.% oxygen is readily incorporated into GeTe, causing an increased crystallisation temperature and activation energy. The rhombohedral structure of the GeTe crystal is preserved in the oxygen doped films. For higher oxygen concentrations the material is found to phase separate into GeO2 and TeO2, which inhibits the technologically useful abrupt change in properties. Increasing the oxygen content in GeTe-O reduces the difference in film thickness and mass density between the amorphous and crystalline states. For oxygen concentrations between 5 and 6 at.%, the amorphous material and the crystalline material have the same density. Above 6 at.% O doping, crystallisation exhibits an anomalous density change, where the volume of the crystalline state is larger than that of the amorphous. The high thermal stability and zero-density change characteristic of Oxygen-incorporated GeTe, is recommended for efficient and low stress phase change memory devices that may operate at elevated temperatures.

  3. Measuring the Density of Different Materials by Using the Collimated Fast Neutron Beam

    SciTech Connect

    Sudac, D.; Nad, K.; Orlic, Z.; Obhodas, J.; Valkovic, V.

    2015-07-01

    It was demonstrated in the previous work that various threat materials could be detected inside the sea going cargo container by measuring the three variables, carbon and oxygen concentration and density of investigated material. Density was determined by measuring transmitted neutrons, which is not always practical in terms of setting up the instrument geometry. In order to enable more geometry flexibility, we have investigated the possibility of using the scattered neutrons in cargo material identification. For that purpose, the densities of different materials were measured depending on the position of neutron detectors and neutron generator with respect to the target position. One neutron detector was put above the target, one behind and one in front of the target, above the neutron generator. It was shown that all three positions of neutron detectors can be successfully used to measure the target density, but only if the detected neutrons are successfully discriminated from the gamma rays. Although the associated alpha particle technique/associate particle imaging (API) was used to discriminate the neutrons from the gamma rays, it is believed that the same results would be obtained by using the pulse shape discrimination method. In that way API technique can be avoided and the neutron generator which produces much higher beam intensity than 10{sup 8} n/s can be used. (authors)

  4. Microwave Sensor for Simultaneous and Nondestructive Determination of Moisture Content and Bulk Density of Granular Materials

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A low-cost microwave sensor operating at a single frequency for instantaneous and nondestructive determination of moisture content and bulk density of granular and particulate materials was developed and tested. The sensor operates at a frequency of 5.8 GHz and uses the principle of free-space tran...

  5. α MnMoO₄/graphene hybrid composite: high energy density supercapacitor electrode material.

    PubMed

    Ghosh, Debasis; Giri, Soumen; Moniruzzaman, Md; Basu, Tanya; Mandal, Manas; Das, Chapal Kumar

    2014-07-28

    A unique and cost effective hydrothermal procedure has been carried out for the synthesis of hexahedron shaped α MnMoO4 and its hybrid composite with graphene using three different weight percentages of graphene. Characterization techniques, such as XRD, Raman and FTIR analysis, established the phase and formation of the composite. The electrochemical characterization of the pseudocapacitive MnMoO4 and the MnMoO4/graphene composites in 1 M Na2SO4 displayed highest specific capacitances of 234 F g(-1) and 364 F g(-1), respectively at a current density of 2 A g(-1). Unlike many other pseudocapacitive electrode materials our prepared materials responded in a wide range of working potentials of (-)1 V to (+)1 V, which indeed resulted in a high energy density without substantial loss of power density. The highest energy densities of 130 Wh kg(-1) and 202.2 Wh kg(-1) were achieved, respectively for the MnMoO4 and the MnMoO4/graphene composite at a constant power delivery rate of 2000 W kg(-1). The synergistic effect of the graphene with the pseudocapacitive MnMoO4 caused an increased cycle stability of 88% specific capacitance retention after 1000 consecutive charge discharge cycles at 8 A g(-1) constant current density, which was higher than the virgin MnMoO4 with 84% specific capacitance retention.

  6. Development of forming and joining technology for TD-NiCr sheet

    NASA Technical Reports Server (NTRS)

    Torgerson, R. T.

    1973-01-01

    Forming joining techniques and properties data were developed for thin-gage TD-NiCr sheet in the recrystallized and unrecrystallized conditions. Theoretical and actual forming limit data are presented for several gages of each type of material for five forming processes: brake forming, corrugation forming, joggling, dimpling and beading. Recrystallized sheet can be best formed at room temperature, but unrecrystallized sheet requires forming at elevated temperature. Formability is satisfactory with most processes for the longitudinal orientation but poor for the transverse orientation. Dimpling techniques require further development for both material conditions. Data on joining techniques and joint properties are presented for four joining processes: resistance seam welding (solid-state), resistance spot welding (solid-state), resistance spot welding (fusion) and brazing. Resistance seam welded (solid-state) joints with 5t overlap were stronger than parent material for both material conditions when tested in tensile-shear and stress-rupture. Brazing studies resulted in development of NASA 18 braze alloy (Ni-16Cr-15Mo-8Al-4Si) with several properties superior to baseline TD-6 braze alloy, including lower brazing temperture, reduced reaction with Td-Ni-Cr, and higher stress-rupture properties.

  7. Kinematics, material symmetry, and energy densities for lipid bilayers with spontaneous curvature

    PubMed Central

    Maleki, Mohsen; Seguin, Brian; Fried, Eliot

    2013-01-01

    Continuum mechanical tools are used to describe the deformation, energy density, and material symmetry of a lipid bilayer with spontaneous curvature. In contrast to conventional approaches in which lipid bilayers are modeled by material surfaces, here we rely on a three-dimensional approach in which a lipid bilayer is modeling by a shell-like body with finite thickness. In this setting, the interface between the leaflets of a lipid bilayer is assumed to coincide with the mid-surface of the corresponding shell-like body. The three-dimensional deformation gradient is found to involve the curvature tensors of the mid-surface in the spontaneous and the deformed states, the deformation gradient of the mid-surface, and the transverse deformation. Attention is also given to the coherency of the leaflets and to the area compatibility of closed lipid bilayers (i.e., vesicles). A hyperelastic constitutive theory for lipid bilayers in the liquid phase is developed. In combination, the requirements of frame-indifference and material symmetry yield a representation for the energy density of a lipid bilayer. This representation shows that three scalar invariants suffice to describe the constitutive response of a lipid bilayer exhibiting in-plane fluidity and transverse isotropy. In addition to exploring the geometrical and physical properties of these invariants, fundamental constitutively-associated kinematical quantities are emphasized. On this basis, the effect on the energy density of assuming that the lipid bilayer is incompressible is considered. Lastly, a dimension reduction argument is used to extract an areal energy density per unit area from the three-dimensional energy density. This step explains the origin of spontaneous curvature in the areal energy density. Importantly, along with a standard contribution associated with the natural curvature of lipid bilayer, our analysis indicates that constitutive asymmetry between the leaflets of the lipid bilayer gives rise to

  8. Progress in High Power Density SOFC Material Development for Aerospace Applications

    NASA Technical Reports Server (NTRS)

    Cable, Thomas L.; Sofie, Stephen W.; Setlock, John A.; Misra, Ajay K.

    2004-01-01

    Solid oxide fuel cell (SOFC) systems for aircraft applications require order of magnitude increase in specific power density and long life under aircraft operating conditions. Advanced SOFC materials and fabrication processes are being developed at NASA GRC to increase specific power density and durability of SOFC cell and stack. Initial research efforts for increasing specific power density are directed toward increasing the operating temperature for the SOFC system and reducing the weight of the stack. While significant research is underway to develop anode supported SOFC system operating at temperatures in the range of 650 - 850 C for ground power generation applications, such temperatures may not yield the power densities required for aircraft applications. For electrode-supported cells, SOFC stacks with power densities greater than 1.0 W/sq cm are favorable at temperatures in excess of 900 C. The performance of various commercial and developmental anode supported cells is currently being evaluated in the temperature range of 900 to 1000 C to assess the performance gains and materials reliability. The results from these studies will be presented. Since metal interconnects developed for lower temperature operation are not practical at these high temperatures, advanced perovskite based ceramic interconnects with high electronic conductivity and lower sintering temperatures are being developed. Another option for increasing specific power density of SOFC stacks is to decrease the stack weight. Since the interconnect contributes to a significant portion of the stack weight, considerable weight benefits can be derived by decreasing its thickness. Eliminating the gas channels in the interconnect by engineering the pore structure in both anode and cathode can offer significant reduction in thickness of the ceramic interconnect material. New solid oxide fuel cells are being developed with porous engineered electrode supported structures with a 10 - 20 micron thin

  9. Application of a high-energy-density permanent magnet material in underwater systems

    NASA Astrophysics Data System (ADS)

    Cho, C. P.; Egan, C.; Krol, W. P.

    1996-06-01

    This paper addresses the application of high-energy-density permanent magnet (PM) technology to (1) the brushless, axial-field PM motor and (2) the integrated electric motor/pump system for under-water applications. Finite-element analysis and lumped parameter magnetic circuit analysis were used to calculate motor parameters and performance characteristics and to conduct tradeoff studies. Compact, efficient, reliable, and quiet underwater systems are attainable with the development of high-energy-density PM material, power electronic devices, and power integrated-circuit technology.

  10. Expancel Foams: Fabrication and Characterization of a New Reduced Density Cellular Material for Structural Applications

    SciTech Connect

    L. Whinnery; S. Goods; B. Even

    2000-08-01

    This study was initiated to produce a low-density centering medium for use in experiments investigating the response of materials to shock-loading. While the main drivers for material selection were homogeneity, dimensional stability, performance and cost, other secondary requirements included fine cell size, the ability to manufacture 5--10 cm-sized parts and an extremely compressed development time. The authors chose a non-traditional methodology using a hollow, expandable, polymeric microballoon material system called Expancel{reg_sign}. These microballoons are made from a copolymer of polyacrylonitrile (PAN) and polymethacrylonitrile (PMAN) and use iso-pentane as the blowing agent. The average diameter (by volume) of the unexpanded powder is approximately 13 {micro}m, while the average of the expanded powder is 35--55 {micro}m, with a few large microballoons approaching 150--200 p.m. A processing method was developed that established a pre-mixed combination of unexpanded and expanded Expancel at a ratio such that the tap (or vibration) density of the mixed powders was the same as that desired of the final part. Upon heating above the tack temperature of the polymer, this zero-rise approach allowed only expansion of the unexpanded powder to fill the interstices between the pre-expanded balloons. The mechanical action of the expanding powder combined with the elevated processing temperature yielded flee-standing and mechanically robust parts. Although mechanical properties of these foams were not a key performance requirement, the data allowed for the determination of the best temperature to heat the samples. Processing the foam at higher temperatures enhanced both modulus and strength. The maximum allowable temperature was limited by dimensional stability and shrinkback considerations. Tomographic analysis of foam billets revealed very flat density profiles. Parts of any density between the low density expanded powder (approximately 0.013 g/cm{sup 3}) and the

  11. Isotope-specific detection of low density materials with mono-energetic (gamma)-rays

    SciTech Connect

    Albert, F; Anderson, S G; Gibson, D J; Hagmann, C A; Johnson, M S; Messerly, M J; Semenov, V A; Shverdin, M Y; Tremaine, A M; Hartemann, F V; Siders, C W; McNabb, D P; Barty, C J

    2009-03-16

    The first demonstration of isotope-specific detection of a low-Z, low density object, shielded by a high-Z and high density material using mono-energetic gamma-rays is reported. Isotope-specific detection of LiH shielded by Pb and Al is accomplished using the nuclear resonance fluorescence line of {sup 7}Li at 0.478 MeV. Resonant photons are produced via laser-based Compton scattering. The detection techniques are general and the confidence level obtained is shown to be superior to that yielded by conventional x-ray/{gamma}-ray techniques in these situations.

  12. Computational Molecular Electronic Spectroscopy with TD-DFT.

    PubMed

    Jacquemin, Denis; Adamo, Carlo

    2016-01-01

    In this chapter we present applications of TD-DFT aiming at reproducing and rationalizing the optical signatures of molecules, and, more precisely, the absorption and fluorescence spectra of conjugated compounds belonging to both organic and inorganic families. We particularly focus on the computations going beyond the vertical approximation, i.e., on the calculation of 0-0 energies and vibronic spectra with TD-DFT, and on large applications performed for "real-life" structures (organic and inorganic dyes, optimization of charge-transfer structures, rationalization of excited-state proton transfer, etc.). We present a series of recent applications of TD-DFT methodology for these different aspects. The main conclusions of TD-DFT benchmarks aiming at pinpointing the most suited exchange-correlation functionals are also discussed.

  13. Pulse Power Capability Of High Energy Density Capacitors Based on a New Dielectric Material

    NASA Technical Reports Server (NTRS)

    Winsor, Paul; Scholz, Tim; Hudis, Martin; Slenes, Kirk M.

    1999-01-01

    A new dielectric composite consisting of a polymer coated onto a high-density metallized Kraft has been developed for application in high energy density pulse power capacitors. The polymer coating is custom formulated for high dielectric constant and strength with minimum dielectric losses. The composite can be wound and processed using conventional wound film capacitor manufacturing equipment. This new system has the potential to achieve 2 to 3 J/cu cm whole capacitor energy density at voltage levels above 3.0 kV, and can maintain its mechanical properties to temperatures above 150 C. The technical and manufacturing development of the composite material and fabrication into capacitors are summarized in this paper. Energy discharge testing, including capacitance and charge-discharge efficiency at normal and elevated temperatures, as well as DC life testing were performed on capacitors manufactured using this material. TPL (Albuquerque, NM) has developed the material and Aerovox (New Bedford, MA) has used the material to build and test actual capacitors. The results of the testing will focus on pulse power applications specifically those found in electro-magnetic armor and guns, high power microwave sources and defibrillators.

  14. Thermal conductivity measurements of particulate materials: 5. Effect of bulk density and particle shape

    NASA Astrophysics Data System (ADS)

    Presley, Marsha A.; Christensen, Philip R.

    2010-07-01

    Thermal conductivities were measured with a line-heat source for three particulate materials with different particle shapes under low pressures of a carbon dioxide atmosphere and various bulk densities. Less than 2 μm kaolinite exhibited a general decrease in thermal conductivity with increasing bulk density. For the range of atmospheric pressures appropriate for Mars, a reduction in porosity of 24% decreased the thermal conductivity by 24%. Kaolinite manifests considerable anisotropy with respect to thermal conductivity. As the particles align the bulk thermal conductivity measured increasingly reflects the thermal conductivity of the short axis. When kyanite is crushed, it forms blady particles that will also tend to align with increasing bulk density. Without any intrinsic anisotropy, however, kyanite particles, like other particulates exhibit an increase in thermal conductivity with increasing bulk density. Under Martian atmospheric pressures, a reduction in porosity of 30% produces a 30% increase in thermal conductivity. Diatomaceous earth maintains a very low bulk density due to the highly irregular shape of the individual particles. A decrease in porosity of 17% produces an increase in thermal conductivity of 27%. The trends in thermal conductivity with bulk density, whether increasing or decreasing, are often not smooth. Whether oscillations in the trends presented in this paper and elsewhere have any physical significance or whether they are merely artifacts of the precision error is unclear. Clarification of this question may not be possible without higher-precision measurements from future laboratories and further development of theoretical modeling.

  15. The thermal and mechanical properties of a low density elastomeric ablation material

    NASA Technical Reports Server (NTRS)

    Engelke, W. T.; Robertson, R. W.; Bush, A. L.; Pears, C. D.

    1973-01-01

    Thermal and mechanical properties data were obtained for a low density elastomeric resin based ablation material with phenolic-glass honeycomb reinforcement. Data were obtained for the material in the charred and uncharred state. Ablation material specimens were charred in a laboratory furnace at temperatures in the range from 600 K to 1700 K to obtain char specimens representative of the ablation char layer formed during reentry. These specimens were then used to obtain effective thermal conductivity, heat capacity, porosity, and permeability data at the char formation temperature. This provided a boxing of the data which enables the prediction of the transient response of the material during ablation. Limited comparisons were made between the furnace charred specimens and specimens which had been exposed to simulated reentry conditions.

  16. Improved description of soft layered materials with van der Waals density functional theory.

    PubMed

    Graziano, Gabriella; Klimeš, Jiří; Fernandez-Alonso, Felix; Michaelides, Angelos

    2012-10-24

    The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. Here we report results on the structural and energetic properties of graphite and hexagonal boron nitride, two layered materials where interlayer binding is dominated by van der Waals forces. Results from several density functionals are reported, including the optimized Becke88 van der Waals (optB88-vdW) and the optimized PBE van der Waals (optPBE-vdW) (Klimeš et al 2010 J. Phys.: Condens. Matter 22 022201) functionals. Where comparison to experiment and higher-level theory is possible, the results obtained from the two new van der Waals density functionals are in good agreement. An analysis of the physical nature of the interlayer binding in both graphite and hexagonal boron nitride is also reported.

  17. Interaction of a high-power laser pulse with supercritical-density porous materials

    SciTech Connect

    Gus'kov, Sergei Yu; Rozanov, Vladislav B; Caruso, A; Strangio, C

    2000-03-31

    The properties of a nonequilibrium plasma produced by high-power laser pulses with intensities I{sub L} {approx} 10{sup 14}-10{sup 15} W cm{sup -2} irradiating plane targets made of a porous material are investigated. The mean density of matter in targets was substantially higher than the critical plasma density corresponding to a plasma resonance. The density of porous material was {rho}{sub a} {approx} 1 - 20 mg cm{sup -3}, whereas the critical density at the wavelength of incident radiation was {rho}{sub cr} {approx} 3 mg cm{sup -3}. An anomalously high absorption (no less than 80%) of laser radiation inside a target was observed. Within the first 3 - 4 ns of interaction, the plasma flow through the irradiated target surface in the direction opposite of the direction of the laser beam was noticeably suppressed. Only about 5% of absorbed laser energy was transformed into the energy of particles in this flow during the laser pulse. Absorbed energy was stored as the internal plasma energy at this stage (the greenhouse effect). Then, this energy was transformed, similar to a strong explosion, into the energy of a powerful hydrodynamic flow of matter surrounding the absorption region. The specific features of the formation and evolution of a nonequilibrium laser-produced plasma in porous media are theoretically analysed. This study allows the results of experiments to be explained. In particular, we investigated absorption of laser radiation in the bulk of a target, volume evaporation of porous material, the expansion of a laser-produced plasma inside the pores, stochastic collisions of plasma flows, and hydrothermal energy dissipation. These processes give rise to long-lived oscillations of plasma density and lead to the formation of an internal region where laser radiation is absorbed. (invited paper)

  18. Density functional theory for d- and f-electron materials and compounds

    SciTech Connect

    Mattson, Ann E.; Wills, John M.

    2016-02-12

    Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystem functional scheme is one of the few schemes that can still be used for constructing functional approximations.

  19. Density functional theory for d- and f-electron materials and compounds

    DOE PAGES

    Mattson, Ann E.; Wills, John M.

    2016-02-12

    Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystemmore » functional scheme is one of the few schemes that can still be used for constructing functional approximations.« less

  20. Non-Contact Measurement of Density and Thickness Variation in Dielectric Materials

    NASA Technical Reports Server (NTRS)

    Roth, Ron

    2009-01-01

    This non-contact, single-sided terahertz electromagnetic measurement and imaging method characterizes micro structural (e.g., spatially-lateral density) and thickness variation in dielectric (insulating) materials. This method was demonstrated for space shuttle external tank sprayed-on foam insulation and has been designed for use as an inspection method for current and future NASA thermal protection systems and other dielectric material inspection applications where no contact can be made with the sample due to fragility and it is impractical to use ultrasonic methods

  1. Anisotropic viscoelastic-viscoplastic continuum model for high-density cellulose-based materials

    NASA Astrophysics Data System (ADS)

    Tjahjanto, D. D.; Girlanda, O.; Östlund, S.

    2015-11-01

    A continuum material model is developed for simulating the mechanical response of high-density cellulose-based materials subjected to stationary and transient loading. The model is formulated in an infinitesimal strain framework, where the total strain is decomposed into elastic and plastic parts. The model adopts a standard linear viscoelastic solid model expressed in terms of Boltzmann hereditary integral form, which is coupled to a rate-dependent viscoplastic formulation to describe the irreversible plastic part of the overall strain. An anisotropic hardening law with a kinematic effect is particularly adopted in order to capture the complex stress-strain hysteresis typically observed in polymeric materials. In addition, the present model accounts for the effects of material densification associated with through-thickness compression, which are captured using an exponential law typically applied in the continuum description of elasticity in porous media. Material parameters used in the present model are calibrated to the experimental data for high-density (press)boards. The experimental characterization procedures as well as the calibration of the parameters are highlighted. The results of the model simulations are systematically analyzed and validated against the corresponding experimental data. The comparisons show that the predictions of the present model are in very good agreement with the experimental observations for both stationary and transient load cases.

  2. Advanced High Energy Density Secondary Batteries with Multi-Electron Reaction Materials.

    PubMed

    Chen, Renjie; Luo, Rui; Huang, Yongxin; Wu, Feng; Li, Li

    2016-10-01

    Secondary batteries have become important for smart grid and electric vehicle applications, and massive effort has been dedicated to optimizing the current generation and improving their energy density. Multi-electron chemistry has paved a new path for the breaking of the barriers that exist in traditional battery research and applications, and provided new ideas for developing new battery systems that meet energy density requirements. An in-depth understanding of multi-electron chemistries in terms of the charge transfer mechanisms occuring during their electrochemical processes is necessary and urgent for the modification of secondary battery materials and development of secondary battery systems. In this Review, multi-electron chemistry for high energy density electrode materials and the corresponding secondary battery systems are discussed. Specifically, four battery systems based on multi-electron reactions are classified in this review: lithium- and sodium-ion batteries based on monovalent cations; rechargeable batteries based on the insertion of polyvalent cations beyond those of alkali metals; metal-air batteries, and Li-S batteries. It is noted that challenges still exist in the development of multi-electron chemistries that must be overcome to meet the energy density requirements of different battery systems, and much effort has more effort to be devoted to this.

  3. Advanced High Energy Density Secondary Batteries with Multi‐Electron Reaction Materials

    PubMed Central

    Luo, Rui; Huang, Yongxin; Li, Li

    2016-01-01

    Secondary batteries have become important for smart grid and electric vehicle applications, and massive effort has been dedicated to optimizing the current generation and improving their energy density. Multi‐electron chemistry has paved a new path for the breaking of the barriers that exist in traditional battery research and applications, and provided new ideas for developing new battery systems that meet energy density requirements. An in‐depth understanding of multi‐electron chemistries in terms of the charge transfer mechanisms occuring during their electrochemical processes is necessary and urgent for the modification of secondary battery materials and development of secondary battery systems. In this Review, multi‐electron chemistry for high energy density electrode materials and the corresponding secondary battery systems are discussed. Specifically, four battery systems based on multi‐electron reactions are classified in this review: lithium‐ and sodium‐ion batteries based on monovalent cations; rechargeable batteries based on the insertion of polyvalent cations beyond those of alkali metals; metal–air batteries, and Li–S batteries. It is noted that challenges still exist in the development of multi‐electron chemistries that must be overcome to meet the energy density requirements of different battery systems, and much effort has more effort to be devoted to this. PMID:27840796

  4. Novel LLM series high density energy materials: Synthesis, characterization, and thermal stability

    NASA Astrophysics Data System (ADS)

    Pagoria, Philip; Zhang, Maoxi; Tsyshevskiy, Roman; Kuklja, Maija

    Novel high density energy materials must satisfy specific requirements, such as an increased performance, reliably high stability to external stimuli, cost-efficiency and ease of synthesis, be environmentally benign, and be safe for handling and transportation. During the last decade, the attention of researchers has drifted from widely used nitroester-, nitramine-, and nitroaromatic-based explosives to nitrogen-rich heterocyclic compounds. Good thermal stability, the low melting point, high density, and moderate sensitivity make heterocycle materials attractive candidates for use as oxidizers in rocket propellants and fuels, secondary explosives, and possibly as melt-castable ingredients of high explosive formulations. In this report, the synthesis, characterization, and results of quantum-chemical DFT study of thermal stability of LLM-191, LLM-192 and LLM-200 high density energy materials are presented. Work performed under the auspices of the DOE by the LLNL (Contract DE-AC52-07NA27344). This research is supported in part by ONR (Grant N00014-12-1-0529) and NSF. We used NSF XSEDE (Grant DMR-130077) and DOE NERSC (Contract DE-AC02-05CH11231) resources.

  5. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

    SciTech Connect

    Berardo, Enrico; Hu, Hanshi; Shevlin, S. A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-03-11

    We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles through a comparison with results from Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demonstrate that for most TiO2 nanoparticles TD-DFT calculations with commonly used exchange-correlation (XC-)potentials (e.g. B3LYP) and EOM-CC methods give qualitatively similar results. Importantly, however, we also show that for an important subset of structures, TD-DFT gives qualitatively different results depending upon the XC-potential used and that in this case only TD-CAM-B3LYP and TD-BHLYP calculations yield results that are consistent with those obtained using EOM-CC theory. Moreover, we demonstrate that the discrepancies for such structures arise from a particular combination of defects, excitations involving which are charge-transfer excitations and hence are poorly described by XC-potentials that contain no or low fractions of Hartree-Fock like exchange. Finally, we discuss that such defects are readily healed in the presence of ubiquitously present water and that as a result the description of vertical low-energy excitations for hydrated TiO2 nanoparticles is hence non-problematic.

  6. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.

    PubMed

    Li, Zhendong; Liu, Wenjian

    2016-01-12

    A benchmark set of 11 small radicals is set up to assess the performance of time-dependent density functional theory (TD-DFT) for the excited states of open-shell systems. Both the unrestricted (U-TD-DFT) and spin-adapted (X-TD-DFT) formulations of TD-DFT are considered. For comparison, the well-established EOM-CCSD (equation-of-motion coupled-cluster with singles and doubles) is also used. In total, 111 low-lying singly excited doublet states are accessed by all the three approaches. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as the benchmark, it is found that both U-TD-DFT and EOM-CCSD perform well for those states dominated by singlet-coupled single excitations (SCSE) from closed-shell to open-shell, open-shell to vacant-shell, or closed-shell to vacant-shell orbitals. However, for those states dominated by triplet-coupled single excitations (TCSE) from closed-shell to vacant-shell orbitals, both U-TD-DFT and EOM-CCSD fail miserably due to severe spin contaminations. In contrast, X-TD-DFT provides balanced descriptions of both SCSE and TCSE. As far as the functional dependence is concerned, it is found that, when the Hartree-Fock ground state does not suffer from the instability problem, both global hybrid (GH) and range-separated hybrid (RSH) functionals perform grossly better than pure density functionals, especially for Rydberg and charge-transfer excitations. However, if the Hartree-Fock ground state is instable or nearly instable, GH and RSH tend to underestimate severely the excitation energies. The SAOP (statistically averaging of model orbital potentials) performs more uniformly than any other density functionals, although it generally overestimates the excitation energies of valence excitations. Not surprisingly, both EOM-CCSD and adiabatic TD-DFT are incapable of describing excited states with substantial double excitation characters.

  7. Critical parameters governing energy density of Li-storage cathode materials unraveled by confirmatory factor analysis

    NASA Astrophysics Data System (ADS)

    Sohn, Kee-Sun; Han, Su Cheol; Park, Woon Bae; Pyo, Myoungho

    2016-03-01

    Despite extensive effort during the past few decades, a comprehensive understanding of the key variables governing the electrochemical properties of cathode materials in Li-ion batteries is still far from complete. To elucidate the critical parameters affecting energy density (ED) and capacity (Q) retention in layer and spinel cathodes, we data-mine the existing experimental data via confirmatory factor analysis (CFA) based on a structural equation model (SEM), which is a proven, versatile tool in understanding complex problems in the social science. The data sets are composed of 18 and 15 parameters extracted from 38 layer and 33 spinel compounds, respectively. CFA reveals the irrelevance of Q retention to all the parameters we adopt, but it also reveals the sensitive variations of ED with specific parameters. We validate the usefulness of CFA in material science and pinpointed critical parameters for high-ED cathodes, hoping to suggest a new insight in materials design.

  8. Brief Report: HIV Infection Is Associated With Worse Bone Material Properties, Independently of Bone Mineral Density.

    PubMed

    Güerri-Fernández, Robert; Molina, Daniel; Villar-García, Judit; Prieto-Alhambra, Daniel; Mellibovsky, Leonardo; Nogués, Xavier; González-Mena, Alicia; Guelar, Ana; Trenchs-Rodríguez, Marta; Herrera-Fernández, Sabina; Horcajada, Juan Pablo; Díez-Pérez, Adolfo; Knobel, Hernando

    2016-07-01

    Low bone mineral density (BMD) in HIV-infected individuals has been documented in an increasing number of studies. However, it is not clear whether it is the infection itself or the treatment that causes bone impairment. Microindentation measures bone material strength (Bone Material Strength index) directly. We recruited 85 patients, 50 infected with HIV and 35 controls. Median Bone Material Strength index was 84.5 (interquartile range 83-87) in HIV-infected patients and 90 (88.5-93) in controls (P < 0.001). No significant differences in BMD between cases and controls at any of the sites examined (total hip, femoral neck, and lumbar spine). HIV infection is associated with bone damage, independently of BMD.

  9. Scalable Sub-micron Patterning of Organic Materials Toward High Density Soft Electronics

    NASA Astrophysics Data System (ADS)

    Kim, Jaekyun; Kim, Myung-Gil; Kim, Jaehyun; Jo, Sangho; Kang, Jingu; Jo, Jeong-Wan; Lee, Woobin; Hwang, Chahwan; Moon, Juhyuk; Yang, Lin; Kim, Yun-Hi; Noh, Yong-Young; Yun Jaung, Jae; Kim, Yong-Hoon; Kyu Park, Sung

    2015-09-01

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. In this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. The successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics.

  10. Metastable Polymeric Nitrogen: The Ultimate Green High-Energy-Density Material

    NASA Astrophysics Data System (ADS)

    Ciezak, Jennifer

    2007-06-01

    High-energy-high-density materials offering increased stability, vulnerability, and environmental safety are being aggressively pursued to meet the requirements of the DoD Joint Visions and Future Force. Nearly two decades ago, it was proposed that polymeric nitrogen would exceed all of these requirements and possess nearly five times the energy of any conventional energetic material in use today. The present study details an investigation into nitrogen polymerization using a novel high-pressure approach utilizing sodium azide as the starting material. Due to the weaker bonding structure of the anionic azide chains in comparison to a N-N triple bond, one expects that the azide chains will create single-covalently bonded polymeric networks more easily than diatomic nitrogen. A polymeric form of sodium azide was synthesized at high pressures, but the material was not metastable at ambient conditions, which precluded performance testing. Quantum chemical calculations have indicated stabilization of the polymeric structure at ambient conditions may be possible with the addition of hydrogen. Vibrational spectroscopic characterization suggests that a meta-stable polymeric form of nitrogen has been synthesized under high-pressure using sodium azide/hydrogen as the starting materials. This material remains stable at ambient conditions upwards of two weeks depending on the storage conditions.

  11. Scalable sub-micron patterning of organic materials toward high density soft electronics

    SciTech Connect

    Kim, Jaekyun; Kim, Myung -Gil; Kim, Jaehyun; Jo, Sangho; Kang, Jingu; Jo, Jeong -Wan; Lee, Woobin; Hwang, Chahwan; Moon, Juhyuk; Yang, Lin; Kim, Yun -Hi; Noh, Yong -Young; Yun Jaung, Jae; Kim, Yong -Hoon; Kyu Park, Sung

    2015-09-28

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. In this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. As a result, the successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics.

  12. Scalable sub-micron patterning of organic materials toward high density soft electronics

    DOE PAGES

    Kim, Jaekyun; Kim, Myung -Gil; Kim, Jaehyun; ...

    2015-09-28

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. Inmore » this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. As a result, the successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics.« less

  13. Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics

    NASA Astrophysics Data System (ADS)

    Hafner, Jürgen

    2010-09-01

    During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

  14. Scalable Sub-micron Patterning of Organic Materials Toward High Density Soft Electronics

    PubMed Central

    Kim, Jaekyun; Kim, Myung-Gil; Kim, Jaehyun; Jo, Sangho; Kang, Jingu; Jo, Jeong-Wan; Lee, Woobin; Hwang, Chahwan; Moon, Juhyuk; Yang, Lin; Kim, Yun-Hi; Noh, Yong-Young; Yun Jaung, Jae; Kim, Yong-Hoon; Kyu Park, Sung

    2015-01-01

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. In this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. The successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics. PMID:26411932

  15. Scalable Sub-micron Patterning of Organic Materials Toward High Density Soft Electronics.

    PubMed

    Kim, Jaekyun; Kim, Myung-Gil; Kim, Jaehyun; Jo, Sangho; Kang, Jingu; Jo, Jeong-Wan; Lee, Woobin; Hwang, Chahwan; Moon, Juhyuk; Yang, Lin; Kim, Yun-Hi; Noh, Yong-Young; Jaung, Jae Yun; Kim, Yong-Hoon; Park, Sung Kyu

    2015-09-28

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. In this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. The successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics.

  16. SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei

    The accuracy and computational efficiency of the widely used Kohn-Sham density functional theory (DFT) are limited by the approximation to its exchange-correlation energy Exc. The earliest local density approximation (LDA) overestimates the strengths of all bonds near equilibrium (even the vdW bonds). By adding the electron density gradient to model Exc, generalized gradient approximations (GGAs) generally soften the bonds to give robust and overall more accurate descriptions, except for the vdW interaction which is largely lost. Further improvement for covalent, ionic, and hydrogen bonds can be obtained by the computationally more expensive hybrid GGAs, which mix GGAs with the nonlocal exact exchange. Meta-GGAs are still semilocal in computation and thus efficient. Compared to GGAs, they add the kinetic energy density that enables them to recognize and accordingly treat different bonds, which no LDA or GGA can. We show here that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-GGA improves significantly over LDA and the standard Perdew-Burke-Ernzerhof GGA for geometries and energies of diversely-bonded materials (including covalent, metallic, ionic, hydrogen, and vdW bonds) at comparable efficiency. Often SCAN matches or improves upon the accuracy of a hybrid functional, at almost-GGA cost. This work has been supported by NSF under DMR-1305135 and CNS-09-58854, and by DOE BES EFRC CCDM under DE-SC0012575.

  17. Rigid Coumarins: a Complete DFT, TD-DFT and Non Linear Optical Property Study.

    PubMed

    Lanke, Sandip K; Sekar, Nagaiyan

    2015-09-01

    The electronic structures and photophysical properties of rigid coumarin dyes have been studied by using quantum chemical methods. The ground-state geometries of these dyes were optimized using the Density Functional Theory (DFT) methods. The lowest singlet excited state was optimized using Time -Dependent Density Functional Theory [TD-B3LYP/6-31G(d)]. On the basis of ground- and excited-state geometries, the absorption and emission spectra have been calculated using the DFT and TD-DFT method. All the calculations were carried out in gas phase and in acetonitrile medium. The results show that the absorption maxima and fluorescence emission maxima calculated using the Time-Dependent Density Functional Theory is in good agreement with the available experimental results. To understand the Non- Linear Optical properties of coumarin dyes we computed dipole moment (μ), electronic polarizability (α), mean first hyperpolarizability (βo) and second hyperpolarizability (γ) using B3LYP density functional theory method in conjunction with 6-31G(d) basis set.

  18. Nanoscale Tunable Strong Carrier Density Modulation of 2D Materials for Metamaterials and Other Tunable Optoelectronics

    NASA Astrophysics Data System (ADS)

    Peng, Cheng; Efetov, Dmitri; Shiue, Ren-Jye; Nanot, Sebastien; Hempel, Marek; Kong, Jing; Koppens, Frank; Englund, Dirk

    Strong spatial tunability of the charge carrier density at nanoscale is essential to many 2D-material-based electronic and optoelectronic applications. As an example, plasmonic metamaterials with nanoscale dimensions would make graphene plasmonics at visible and near-infrared wavelengths possible. However, existing gating techniques based on conventional dielectric gating geometries limit the spatial resolution and achievable carrier concentration, strongly restricting the available wavelength, geometry, and quality of the devices. Here, we present a novel spatially selective electrolyte gating approach that allows for in-plane spatial Fermi energy modulation of 2D materials of more than 1 eV (carrier density of n = 1014 cm-2) across a length of 2 nm. We present electrostatic simulations as well as electronic transport, photocurrent, cyclic voltammetry and optical spectroscopy measurements to characterize the performance of the gating technique applied to graphene devices. The high spatial resolution, high doping capacity, full tunability and self-aligned device geometry of the presented technique opens a new venue for nanoscale metamaterial engineering of 2D materials for complete optical absorption, nonlinear optics and sensing, among other applications.

  19. The Impact of Cathode Material and Shape on Current Density in an Aluminum Electrolysis Cell

    NASA Astrophysics Data System (ADS)

    Song, Yang; Peng, Jianping; Di, Yuezhong; Wang, Yaowu; Li, Baokuan; Feng, Naixiang

    2016-02-01

    A finite element model was developed to determine the impact of cathode material and shape on current density in an aluminum electrolysis cell. For the cathode material, results show that increased electrical resistivity leads to a higher cathode voltage drop; however, the horizontal current is reduced in the metal. The horizontal current magnitude for six different cathode materials in decreasing order is graphitized, semi-graphitized, full graphitic, 50% anthracite (50% artificial graphite), 70% anthracite (30% artificial graphite), 100% anthracite. The modified cathode shapes with an inclined cathode surface, higher collector bar and cylindrical protrusions are intended to improve horizontal current and flow resistance. Compared to a traditional cathode, modified collector bar sizes of 70 mm × 230 mm and 80 mm × 270 mm can reduce horizontal current density component Jx by 10% and 19%, respectively, due to better conductivity of the steel. The horizontal current in the metal decreases with increase of cathode inclination. The peak value of Jx can be approximately reduced by 20% for a 2° change in inclination. Cylindrical protrusions lead to local horizontal current increase on their tops, but the average current is less affected and the molten metal is effectively slowed down.

  20. Evolution of the local packing density in a sheared granular material

    NASA Astrophysics Data System (ADS)

    Umbanhowar, Paul; van Hecke, Martin; Sakaie, Ken

    2005-11-01

    The local particle packing density, η, in a bed of poppy seeds sheared in a vertical, split-bottom cylindrical container is measured using magnetic resonance imaging. Wide shear zones away from the wall are generated when a thin concentric disk at the bottom of the cylinder, and with radius less than the cylinder radius, is rotated slowly. Experiments reveal that, initially, a shear band forms at the outer edge of the disk which decreases in radius with decreasing depth. Material near the shear zone dilates with a corresponding decrease in η of about 15%. The radial extent of the dilated region increases approximately logarithmically with increasing rotation in shallow layers. In relatively deep layers, the shear zone is at first entirely below the free surface, but with further rotation grows vertically creating a low η core. We discuss the relation between the previously reported universal velocity profiles across the shear zone and the spatial and temporal evolution of the packing density.

  1. Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

    NASA Astrophysics Data System (ADS)

    Buda, I. G.; Lane, C.; Barbiellini, B.; Ruzsinszky, A.; Sun, J.; Bansil, A.

    2017-03-01

    We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.

  2. Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

    PubMed Central

    Buda, I. G.; Lane, C.; Barbiellini, B.; Ruzsinszky, A.; Sun, J.; Bansil, A.

    2017-01-01

    We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally. PMID:28333131

  3. The effective density of randomly moving electrons and related characteristics of materials with degenerate electron gas

    SciTech Connect

    Palenskis, V.

    2014-04-15

    Interpretation of the conductivity of metals, of superconductors in the normal state and of semiconductors with highly degenerate electron gas remains a significant issue if consideration is based on the classical statistics. This study is addressed to the characterization of the effective density of randomly moving electrons and to the evaluation of carrier diffusion coefficient, mobility, and other parameters by generalization of the widely published experimental results. The generalized expressions have been derived for various kinetic parameters attributed to the non-degenerate and degenerate electron gas, by analyzing a random motion of the single type carriers in homogeneous materials. The values of the most important kinetic parameters for different metals are also systematized and discussed. It has been proved that Einstein's relation between the diffusion coefficient and the drift mobility of electrons is held for any level of degeneracy if the effective density of randomly moving carriers is properly taken into account.

  4. Testing the Tube Super-Dielectric Material Hypothesis: Increased Energy Density Using NaCl

    NASA Astrophysics Data System (ADS)

    Gandy, Jonathan; Cortes, Francisco Javier Quintero; Phillips, Jonathan

    2016-11-01

    The focus of the present work is the evaluation of the low-frequency dielectric performance of titanium dioxide nanotube arrays, created by anodization, filled with aqueous NaCl solutions. At low frequency (ca. <10-2 Hz), capacitors made up of this so-called tube super-dielectric material were found to have extreme dielectric constants, greater than 1 billion. The same capacitors also registered unprecedented energy densities, nearly 400 J/cm3, better than that observed (<250 J/cm3) for the same type of anodized titania filled with an aqueous solution of NaNO3, and about an order of magnitude better than commercial supercapacitors. Sufficient data were collected to propose a correlation relating dielectric thickness and salt concentration to overall energy density.

  5. Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

    NASA Technical Reports Server (NTRS)

    Fabanich, William

    2014-01-01

    SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

  6. Quasi-1D van der Waals materials as high current-density local interconnects (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Stolyarov, Maxim; Aytan, Ece; Bloodgood, Matthew; Salguero, Tina T.; Balandin, Alexander A.

    2016-09-01

    The continuous downscaling of interconnect dimensions in combination with the introduction of low-k dielectrics has increased the number of heat dissipation, integration and reliability challenges in modern electronics. As a result, there is a strong need for new materials that have high current-carrying capacity for applications as nanoscale interconnects. In this presentation, we show that quasi-one-dimensional (1D) van der Waals metals such as TaSe3 have excellent breakdown current density exceeding that of 5 MA/cm2. This value is above that currently achievable in conventional copper or aluminum wires. The quasi-1D van der Waals materials are characterized by strong bonds along one dimension and weak van der Waals bonds along two other dimensions. The material for this study was grown by the chemical vapor transport (CVT) method. Both mechanical and chemical exfoliation methods were used to fabricate nanowires with lateral dimensions below 100 nm. The dimensions of the quasi-1D nanowires were verified with scanning electron microscopy (SEM) and atomic force microscopy (AFM). The metal (Ti/Au) contacts for the electrical characterization were deposited using electron beam evaporation (EBE). The measurements were conducted on a number of prototype interconnects with multiple electric contacts to ensure reproducibility. The obtained results suggest that quasi-1D van der Waals metals present a feasible alternative to conventional copper interconnects in terms of the current-carrying capacity and the breakdown current-density. This work was supported, in part, by the SRC and DARPA through STARnet Center for Function Accelerated nanoMaterial Engineering (FAME).

  7. Detonation shock dynamics calibration for pBX 9502 with temperature, density, and material lot variations

    SciTech Connect

    Hill, Larry G; Aslam, Tariq D

    2010-01-01

    We present a methodology for scaling the detonation shock dynamics D{sub n}[{kappa}] calibration function to accommodate variations in the HE starting material. We apply our model to the insensitive TATB-based explosive PBX 9502, for which we have enough front curvature rate stick data to characterize three material attributes: initial temperature T{sub 0}, nominal density {rho}{sub 0}, and manufacturing lot (representing different microstructures). A useful feature of the model is that it returns an absolute estimate for the reaction zone thickness, {delta}. Lacking demonstrated material metrics(s), we express microstructural variation indirectly, in terms of its effect on {delta}. This results in a D{sub n}[{kappa}] function that depends on T{sub 0}, {rho}{sub 0}, and {delta}. After examining the separate effects of each parameter on D{sub n}[{kappa}], we compute an arc geometry as a validation problem. We compare the calculation to a PBX 9502 arc experiment that was pressed from one of the calibrated HE lots. The agreement between the model and experiment is excellent. We compute worst, nominal, and best-performing material parameter combinations to show how much difference accrues throughout the arc.

  8. A Noncontact Measurement Technique for the Density and Thermal Expansion Coefficient of Solid and Liquid Materials

    NASA Technical Reports Server (NTRS)

    Chung, Sang K.; Thiessen, David B.; Rhim, Won-Kyu

    1996-01-01

    A noncontact measurement technique for the density and the thermal expansion refractory materials in their molten as well as solid phases is presented. This technique is based on the video image processing of a levitated sample. Experiments were performed using the high-temperature electrostatic levitator (HTESL) at the Jet Propulsion Laboratory in which 2-3 mm diameter samples can be levitated, melted, and radiatively cooled in a vacuum. Due to the axisymmetric nature of the molten samples when levitated in the HTESL, a rather simple digital image analysis can be employed to accurately measure the volumetric change as a function of temperature. Density and the thermal expansion coefficient measurements were made on a pure nickel sample to test the accuracy of the technique in the temperature range of 1045-1565 C. The result for the liquid phase density can be expressed by p = 8.848 + (6.730 x 10(exp -4)) x T (degC) g/cu cm within 0.8% accuracy, and the corresponding thermal expansion coefficient can be expressed by Beta=(9.419 x 10(exp -5)) - (7.165 x 10(exp -9) x T (degC)/K within 0.2% accuracy.

  9. First-Principles Studies of Octacyclopropylcubane: A Novel High-Energy Density Material

    NASA Astrophysics Data System (ADS)

    Richardson, Steven L.; Allen, Reeshemah N.; Finkenstadt, Daniel; Mehl, Michael J.; Pederson, Mark R.

    2009-03-01

    The ongoing quest for synthesizing novel high-energy density materials (HEDMs) is clearly motivated by a search for new propellants and explosives. Recently de Meijere et al. have synthesized a new HEDM, octacyclopropylcubane (C32H40), in which the eight hydrogen atoms of cubane were replaced by cyclopropyl groups. In this work we report the results of a first-principles density-functional theory (DFT) calculation using the suite of codes known as NRLMOL (Naval Research Laboratory Molecular Orbital Library) to compute the structural, electronic, and vibrational properties of octacyclopropylcubane. We have calculated the vibrational properties of C32H40 and compare our results with experiment. We have also employed a DFT-based tight-binding scheme to compute the vibrational density of states for octacyclopropylcubane and compare our results with our full DFT-based results. Interesting enough, the geometry of the cyclopropyl groups in C32H40 does not allow for the quartic- concerted torsional mode (QCTM) that we and other workers have previously studied in octanitrocubane.

  10. Strength and Density of Geopolymer Mortar Cured at Ambient Temperature for Use as Repair Material

    NASA Astrophysics Data System (ADS)

    Warid Wazien, A. Z.; Bakri Abdullah, Mohd Mustafa Al; Abd. Razak, Rafiza; Mohd Remy Rozainy, M. A. Z.; Faheem Mohd Tahir, Muhammad

    2016-06-01

    Geopolymers produced by synthesizing aluminosilicate source materials with an alkaline activator solution promised an excellent properties akin to the existing construction material. This study focused on the effect of various binder to sand ratio on geopolymer mortar properties. Mix design of geopolymer mortar was produced using NaOH concentration of 12 molars, ratio of fly ash/alkaline activator and ratio Na2SiO3/NaOH of 2.0 and 2.5 respectively. Samples subsequently ware cured at ambient temperature. The properties of geopolymer mortar were analysed in term of compressive strength and density at different period which are on the 3rd and 7th day of curing. Experimental results revealed that the addition of sand slightly increase the compressive strength of geopolymer. The optimum compressive strength obtained was up to 31.39 MPa on the 7th day. The density of geopolymer mortar was in the range between 2.0 g/cm3 to 2.23 g/cm3. Based on this findings, the special properties promoted by geopolymer mortar display high potential to be implemented in the field of concrete patch repair.

  11. Comparison of the acute toxicities of novel algicides, thiazolidinedione derivatives TD49 and TD53, to various marine organisms.

    PubMed

    Kim, Seong J; Yim, Eun C; Park, In T; Kim, Si W; Cho, Hoon

    2011-12-01

    Acute toxicity assessments of new algicides, thiazolidinedione derivatives TD49 and TD53, to the marine ecological system were conducted. The toxicity assessments were performed using two of the new International Organization for Standardization (ISO) standard methods employing Ulva pertusa Kjellman and three species representative of the marine ecological system, with the results compared by calculating the 50% effective concentration (EC50), 50% lethal concentration (LC50), no-observed-effect concentration (NOEC), and predicted-no-effect concentration (PNEC). In the acute toxicity assessment using the Kjellman, the EC50, NOEC, and PNEC of TD53 were 1.65 µM, 0.08 µM, and 1.65 nM, and those of TD49 were 0.18 µM, 0.63 µM, and 0.18 nM. In the assessments using Skeletonema costatum, Daphnia magna, and Paralichthys olivaceus fry, the EC50 or LC50 of TD53 were 1.53, 0.61, and 2.14 µM, respectively, indicating that D. magna was the most sensitive. The calculated NOEC and PNEC to D. magna were 0.25 µM and 6.10 nM, respectively. The LC50s (or EC50) of TD49 for the three species were 0.34, 0.68, and 0.58 µM. The NOEC and PNEC to S. costatum, the most sensitive species, were 0.2 µM and 3.4 nM, respectively. The slight difference in the chemical structures of the algicides caused significantly different sensitivities and specificities in the toxicities to the employed species. The results of the toxicity assessments showed that application concentrations for algiciding of red tide blooms were higher than the corresponding PNEC values. Therefore, we suggest that a formulization study of the algicides with high specificity should be conducted to reduce the surrounding ecological toxicity.

  12. Development and evaluation of the TD97 measles virus vaccine

    SciTech Connect

    Suzuki, K.; Morita, M.; Katoh, M.; Kidokoro, M.; Saika, S.; Yoshizawa, S.; Hashizume, S.; Horiuchi, K.; Okabe, N.; Shinozaki, T. )

    1990-11-01

    The TD97 strain vaccine virus was prepared from the Tanabe strain measles virus by low-temperature passages in primary cell cultures and ultraviolet (UV) mutagenesis. The TD97 strain exhibited the following characteristics: highly temperature sensitive, neither multiplying nor forming any plaques at 40 degrees C in Vero cells; genetically stable, maintaining high temperature sensitivity after ten successive passages in CE cells at 30 degrees C or 35 degrees C; and M proteins of this virus about 1 KD slower in mobility in SDS-PAGE than that of the Tanabe strain. The TD97 strain was further confirmed to be attenuated by an inoculation test into primate brain. In field trials, 752 healthy children were inoculated with a live virus vaccine prepared with this strain, and the following results were obtained: the seroconversion rate was 97% (517/533), and the average HI antibody titer was 2(5.2). An antibody-increasing effect was also observed in children who were initially seropositive. In children who seroconverted, the rates of fever were 15.7% (55/351) for 37.5 degrees C or higher and 4.0% (14/351) for 39 degrees C or higher. The rash rate was 7.7% (27/351), and the incidence of local reaction was 5.4% (19/351). The TD97 strain is thus considered to be suitable in use for an attenuated measles vaccine.

  13. TD-LTE maritime trunking communication system based on TVWS

    NASA Astrophysics Data System (ADS)

    Ren, Chunxiang; Chen, Xing; Li, Wanchao; Chen, Baodan

    2014-10-01

    This paper collects the measurement results of 470 MHZ-960MHZ spectrum in the coastal areas, and analyzes the characteristics of TV broadcast spectrum occupancy in the measurement region. Moreover, this article proposes construct the TD-LTE maritime trunking communication system using geolocation database, television database (TVDB) and cognitive radio (CR) technology.

  14. A vibrating razor blade machining tool for material removal on low- density foams

    SciTech Connect

    Hillyer, D.F. Jr.

    1990-10-01

    The Lawrence Livermore National Laboratory (LLNL) has developed an accurate method of machining low-density foams into rectangular blank shapes by using a commercial oscillating razor blade machining tool concept marketed as a Vibratome. Since 1970, Vibratome has been used by medical laboratories to section fresh or fixed animal and plant tissues without freezing or embedding. By employing a vibrating razor blade principle, Vibratome sectioning avoids the alteration of morphology and the destruction of enzyme activities. The patented vibrating blade principle moves the sectioning razor blade in a reciprocating arcuate path as it penetrates the specimen. Sectioning takes place in a liquid bath using an ordinary injector-type razor blade. Although other commercial products may accomplish the same task, the Vibratome concept is currently being used at LLNL to obtain improved foam surface qualities from razor machining by combining state-of-the-art air bearing hardware with precise linear motion and an electrodynamic exciter that generates sinusoidal excitation. Razor cut foam surfaces of less than 25 {mu}m (0.001 in.) flatness are achieved over areas of 8.75 in.{sup 2} (2.5 {times} 3.5 in.). Razor machining of wide or narrow foam surfaces is generally characterized by a continuous curl chip for the full length of the material removed. This continuous chip facilitates flatness and prevents increased surface densities caused by material chip collection often left in the surface cells by conventional machine tools. This report covers the design evolution of razor machining of non-metallic soft materials. Hardware that maintains close dimensional tolerances and concurrently leaves the machined surface free of physical property changes is described. 20 figs.

  15. TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin

    NASA Astrophysics Data System (ADS)

    Götze, Jan Philipp; Thiel, Walter

    2013-03-01

    We report vibrationally broadened Franck-Condon (FC) spectra of Violaxanthin (Vx) and Zeaxanthin (Zx) for the lowest-energy 1Ag → 1Bu band that arises from the bright HOMO → LUMO single-electron excitation. Geometries were optimized using standard (1Ag) and time-dependent (1Bu) density functional theory (DFT) at the (TD-)CAM-B3LYP/6-31G(d) level, both in the gas phase and in acetone using a polarizable continuum model (PCM). DFT/MRCI multireference calculations were performed at the optimized (TD)-CAM-B3LYP structures to evaluate the energies of doubly excited states that are not accessible to linear response TD-DFT theory. The FC spectra were calculated using the time-independent (TI) scheme. The calculated spectra of Vx and Zx are very similar, with a red shift of about 0.1 eV for Zx relative to Vx, which is in agreement with the experimental data. The predicted spectral peaks of Vx and Zx deviate from experiment by less than 0.1 eV when performing the calculations in the gas phase. In the presence of acetone (PCM model), there are larger deviations so that a state specific correction scheme needs to be applied, which accounts for non-equilibrium solvent relaxation. The 1Ag → 1Bu vertical absorption energies and the corresponding vertical fluorescence energies from TD-CAM-B3LYP and DFT/MRCI agree reasonably well. The DFT/MRCI absorption and fluorescence energies for the doubly excited 2Ag and 2Bu states are found to be rather sensitive to the underlying geometry, in particular to the bond length alternation in the polyene chain. In acetone (PCM), Vx and Zx show little bond alternation, and thus the doubly excited Bu state becomes the lowest excited Bu state. (TD)-CAM-B3LYP appears to be suitable for generating realistic geometries for higher-level calculations in such molecules.

  16. In-situ Production of High Density Polyethylene and Other Useful Materials on Mars

    NASA Technical Reports Server (NTRS)

    Flynn, Michael

    2005-01-01

    This paper describes a revolutionary materials structure and power storage concept based on the in-situ production of abiotic carbon 4 compounds. One of the largest single mass penalties required to support the human exploration of Mars is the surface habitat. This proposal will use physical chemical technologies to produce high density polyethylene (HDPE) inflatable structures and construction materials from Mars atmospheric CO2. The formation of polyethylene from Mars CO2 is based on the use of the Sabatier and modified Fischer Tropsch reactions. The proposed system will fully integrate with existing in-situ propellant production concepts. The technology will also be capable of supplementing human caloric requirements, providing solid and liquid fuels for energy storage, and providing significant reduction in mission risk. The NASA Mars Reference Mission Definition Team estimated that a conventional Mars surface habitat structure would weigh 10 tonnes. It is estimated that this technology could reduce this mass by 80%. This reduction in mass will significantly contribute to the reduction in total mission cost need to make a Mars mission a reality. In addition the potential reduction of risk provided by the ability to produce C4 and potentially higher carbon based materials in-situ on Mars is significant. Food, fuel, and shelter are only three of many requirements that would be impacted by this research.

  17. Accuracy of density functional theory in the prediction of carbon dioxide adsorbent materials.

    PubMed

    Cazorla, Claudio; Shevlin, Stephen A

    2013-04-07

    Density functional theory (DFT) has become the computational method of choice for modeling and characterization of carbon dioxide adsorbents, a broad family of materials which at present are urgently sought after for environmental applications. The description of polar carbon dioxide (CO(2)) molecules in low-coordinated environments like surfaces and porous materials, however, may be challenging for local and semi-local DFT approximations. Here, we present a thorough computational study in which the accuracy of DFT methods in describing the interactions of CO(2) with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely anthracene (C(14)H(10)) molecules, is assessed. We find that gas-adsorption energies and equilibrium structures obtained with standard (i.e. LDA and GGA), hybrid (i.e. PBE0 and B3LYP) and van der Waals exchange-correlation functionals of DFT dramatically differ from the results obtained with second-order Møller-Plesset perturbation theory (MP2), an accurate computational quantum chemistry method. The major disagreements found can be mostly rationalized in terms of electron correlation errors that lead to wrong charge-transfer and electrostatic Coulomb interactions between CO(2) and AEM-decorated anthracene molecules. Nevertheless, we show that when the concentration of AEM atoms in anthracene is tuned to resemble as closely as possible the electronic structure of AEM-decorated graphene (i.e. an extended two-dimensional material), hybrid exchange-correlation DFT and MP2 methods quantitatively provide similar results.

  18. Extended CO Solid: A New Class of High Energy Density Material

    SciTech Connect

    Lipp, M J; Evans, W J; Baer, B J; Yoo, C

    2004-10-14

    Covalently bonded extended phases of molecular solids made of first- and second-row elements at high pressures are a new class of materials with advanced optical, mechanical and energetic properties. The existence of such extended solids has recently been demonstrated using diamond anvil cells in several systems, including N{sub 2}, CO{sub 2},and CO. However, the microscopic quantities produced at the formidable high-pressure/temperature conditions have limited the characterization of their predicted novel properties including high-energy content. In this paper, we present the first experimental evidence that these extended low-Z solids are indeed high energy density materials via milligram-scale high-pressure synthesis, recovery and characterization of polymeric CO (p-CO). Our spectroscopic data reveal that p-CO is a random polymer made of lactonic entities and conjugated C=C with an energy content rivaling or exceeding that of HMX. Solid p-CO explosively decomposes to CO{sub 2} and glassy carbon and thus might be used as an advanced energetic material.

  19. Study on reflection coefficient of clayey material focusing on smectite content and partial density

    NASA Astrophysics Data System (ADS)

    Miyoshi, S.; Tokunaga, T.; Mogi, K.

    2009-12-01

    1.Introduction Geologic clayey material can work as semipermeable membrane because migration of anion in pore solution is restricted by the clay surface charge (Ingebritsen et al., 2006). Kemper and Evans (1963) showed that the flow rate of chemically-driven flow is proportional to the gradient of chemical potential and that the proportionality constant is the product of permeability and reflection coefficient. Bresler (1973) delivered a reflection coefficient function of the conductive film thickness (2b) and the concentration of outer solution (C), which is called Bresler's Curve. In the study, the reflection coefficient calculated by using the apparent value of b based on the observed permeability was consistent with the value obtained by the laboratory experiments using the clay pastes with high water content, while the reflection coefficient calculated by using averaged b was not. Bresler described the reason that there were macro-pores in the clay pastes with high water content. In this study, chemical osmosis of highly-compacted bentonite was observed by using laboratory apparatus. The reason for the use of compacted bentonite is that monmorillonite content and partial density is obvious. Then numerical simulation of the experiment was done considering the effect of monmorillonite content and partial density. 2. Results and discussion Kunigeru V1 (Kunimine Co. Ltd.) is a bentonite product involving approximately fifty percent weight Na-type monmorillonite. In the compacted Kunigeru V1 whose dry density is 1.2Mg/m3, monmorillonite partial density is 0.78Mg/m3. According to Torigai (1996), in the compacted almost pure Na-type monmorillonite whose dry density is 0.80Mg/m3, monmorillonite has homogeneously three water molecule swelling layers and the interval of its platelet is approximately 1.9nm. According to Bresler's Curve, reflection coefficient is 1.0 when 2b is equal to 1.9nm and the concentration of outer sodium chloride solution is equal to or less than

  20. Reaction between Steel-Making Slag and Carbonaceous Materials While Mixing with High Density Polyethylene

    NASA Astrophysics Data System (ADS)

    Hong, Lan; Sahajwalla, Veena

    2016-01-01

    Since the beginning of the extensive applications in numerous high temperature processes such as iron- and steel-making, coke-making etc. partly in the place of coke, the investigation into the reaction mechanism of waste plastics has become increasingly necessary. In this paper a fundamental study on the behavior of a typical component of waste plastics, high density polyethylene (HDPE), in a mixture with coke at a 1:1 ratio in mass base was conducted during the reaction with iron oxide in steel-making slag at 1823 K and was compared with coke and graphite. The reaction mechanism of carbonaceous materials was analyzed based on the contents of CO and CO2 in the off-gas monitored by an infrared (IR) gas analyzer. It is clear from the results that the reaction of HDPE and coke mixture with steel-making slag approached equilibrium of the Boudouard reaction more quickly and closely than coke or graphite.

  1. Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

    NASA Technical Reports Server (NTRS)

    Fabanich, William A., Jr.

    2014-01-01

    SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

  2. Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

    SciTech Connect

    Zhang, Yachao

    2014-12-07

    A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} by exploiting the ΔH/T − T and ΔS − T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

  3. Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

    NASA Astrophysics Data System (ADS)

    Zhang, Yachao

    2014-12-01

    A first-principles study of critical temperatures (Tc) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the Tc of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔEHL and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract Tc by exploiting the ΔH/T - T and ΔS - T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in Tc of the two phases. This study shows the applicability of the DFT+U approach for predicting Tc of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

  4. Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

    PubMed

    Hafner, Jürgen

    2008-10-01

    During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science-promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces

  5. Predicting critical temperatures of iron(II) spin crossover materials: density functional theory plus U approach.

    PubMed

    Zhang, Yachao

    2014-12-07

    A first-principles study of critical temperatures (T(c)) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T(c) of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE(HL) and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T(c) by exploiting the ΔH/T - T and ΔS - T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T(c) of the two phases. This study shows the applicability of the DFT+U approach for predicting T(c) of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

  6. Molecular design of 1,2,4,5-tetrazine-based high-energy density materials.

    PubMed

    Wei, Tao; Zhu, Weihua; Zhang, Xiaowen; Li, Yu-Fang; Xiao, Heming

    2009-08-20

    The heats of formation (HOFs) for a series of 1,2,4,5-tetrazine derivatives were calculated by using density functional theory (DFT), Hartree Fork (HF), and Møller-Plesset (MP2) as well as semiempirical methods. The effects of different basis bets on HOFs were also considered. Our results show that the -CN or -N3 group plays a very important role in increasing the HOF values of the 1,2,4,5-tetrazine derivatives. An analysis of the bond dissociation energies for the weakest bonds indicates that substitutions of the -N3, -NH2, -CN, -OH, or -Cl group are favorable for enhancing the thermal stability of 1,2,4,5-tetrazine, but the -NHNH2, -NHNO2, -NO2, -NF2, or -COOH group produces opposite effects. The calculated detonation velocities and pressures indicate that the -NF2 or -NO2 group is very helpful for enhancing the detonation performance for the derivatives, but the case is quite the contrary for the -CN, -NH2, or -OH group. Considered the detonation performance and thermal stability, three derivatives may be regarded as potential candidates of high-energy density materials (HEDMs).

  7. Surface modified CFx cathode material for ultrafast discharge and high energy density

    SciTech Connect

    Dai, Yang; Zhu, Yimei; Cai, Sendan; Wu, Lijun; Yang, Weijing; Xie, Jingying; Wen, Wen; Zheng, Jin-Cheng; Zheng, Yi

    2014-11-10

    Li/CFx primary possesses the highest energy density of 2180 W h kg⁻¹ among all primary lithium batteries. However, a key limitation for the utility of this type of battery is in its poor rate capability because the cathode material, CFx, is an intrinsically poor electronic conductor. Here, we report on our development of a controlled process of surface de-fluorination under mild hydrothermal conditions to modify the highly fluorinated CFx. The modified CFx, consisting of an in situ generated shell component of F-graphene layers, possesses good electronic conductivity and removes the transporting barrier for lithium ions, yielding a high-capacity performance and an excellent rate-capability. Indeed, a capacity of 500 mA h g⁻¹ and a maximum power density of 44 800 W kg⁻¹ can be realized at the ultrafast rate of 30 C (24 A g⁻¹), which is over one order of magnitude higher than that of the state-of-the-art primary lithium-ion batteries.

  8. Surface modified CFx cathode material for ultrafast discharge and high energy density

    DOE PAGES

    Dai, Yang; Zhu, Yimei; Cai, Sendan; ...

    2014-11-10

    Li/CFx primary possesses the highest energy density of 2180 W h kg⁻¹ among all primary lithium batteries. However, a key limitation for the utility of this type of battery is in its poor rate capability because the cathode material, CFx, is an intrinsically poor electronic conductor. Here, we report on our development of a controlled process of surface de-fluorination under mild hydrothermal conditions to modify the highly fluorinated CFx. The modified CFx, consisting of an in situ generated shell component of F-graphene layers, possesses good electronic conductivity and removes the transporting barrier for lithium ions, yielding a high-capacity performance andmore » an excellent rate-capability. Indeed, a capacity of 500 mA h g⁻¹ and a maximum power density of 44 800 W kg⁻¹ can be realized at the ultrafast rate of 30 C (24 A g⁻¹), which is over one order of magnitude higher than that of the state-of-the-art primary lithium-ion batteries.« less

  9. Zirconium carbonitride pellets by internal sol gel and spark plasma sintering as inert matrix fuel material

    NASA Astrophysics Data System (ADS)

    Hedberg, Marcus; Cologna, Marco; Cambriani, Andrea; Somers, Joseph; Ekberg, Christian

    2016-10-01

    Inert matrix fuel is a fuel type where the fissile material is blended with a solid diluent material. In this work zirconium carbonitride microspheres have been produced by internal sol gel technique, followed by carbothermal reduction. Material nitride purities in the produced materials ranged from Zr(N0.45C0.55) to Zr(N0.74C0.26) as determined by X-ray diffraction and application of Vegard's law. The zirconium carbonitride microspheres have been pelletized by spark plasma sintering (SPS) and by conventional cold pressing and sintering. In all SPS experiments cohesive pellets were formed. Maximum final density reached by SPS at 1700 °C was 87% theoretical density (TD) compared to 53% TD in conventional sintering at 1700 °C. Pore sizes in all the produced pellets were in the μm scale and no density gradients could be observed by computer tomography.

  10. Insights into the crystal chemistry of Earth materials rendered by electron density distributions: Pauling's rules revisited

    SciTech Connect

    Gibbs, Gerald V.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.

    2014-05-20

    number of the atom is determined uniquely independent of the asphericity and sizes of the atom. A power law connection established between the bond lengths and bond strengths for crystals and molecules is mirrored by a comparable power law connection between bond length and the accumulation of the electron density between bonded pairs of atoms, a connection that is consistent with Pauling's electroneutrality postulate that the charges of the atoms in an oxide are negligibly small. The connection indicates that a one-to-one correspondence exists between the accumulation between a pair of bonded atoms and the Pauling bond strength for M-O bonded interaction for all atoms of the periodic table. The connection provides a common basis for understanding the success of the manifold applications that have been made with the bond valence theory model together with the modeling of crystal structures, chemical zoning, leaching and cation transport in batteries and the like. We believe that the wide spread applications of the model in mineralogy and material science owes much of its success to the direct connection between bond strength and the quantum mechanical observable, the electron density distribution. Comparable power law expressions established for the bonded interactions for both crystals and molecules support Pauling's assertion that his second rule has significance for molecules as well as for crystals. A simple expression is found that provides a one to one connection between the accumulation of the electron density between bonded M and O atoms and the Pauling bond strength for all M atoms of the periodic table with ~ 95 % of the variation of the bond strength being explained in terms of a linear dependence on the accumulated electron density. Compelling evidence is presented that supports the argument that the Si-O bonded interactions for tiny siloxane molecules and silicate crystals are chemically equivalent.

  11. EFFECTS OF SURFACE AREA DENSITY OF ALUMINUM FOAMS ON THERMAL CONDUCTIVITY OF ALUMINUM FOAM-PHASE CHANGE MATERIAL COMPOSITES

    SciTech Connect

    Hong, Sung-tae; Herling, Darrell R.

    2007-07-01

    The effects of the surface area density of open-cell aluminum foams on the effective thermal conductivity of aluminum foam-phase change material (PCM) composites were investigated. Paraffin was selected as the PCM. The experimental results show that the effective thermal conductivity increases as the temperature increases. The experimental results suggest that the effective thermal conductivities can be different for different surface area densities of foams even though the relative densities of foams are similar. Therefore, for an accurate estimation of the effective thermal conductivity, a correlation including the surface area density effect is needed.

  12. Photoelectron spectroscopy and density functional theory studies of N-rich energetic materials

    NASA Astrophysics Data System (ADS)

    Zeng, Zhen; Bernstein, Elliot R.

    2016-10-01

    The geometric and electronic structures of molecular anionic energetic materials (EMs) DAAF (3,3'-diamino-4,4'-azoxyfurazan), FOX-7 (1,1-diamino-2,2-dinitroethene), 5,5'-BT (5,5'-bistetrazole), and 1,5'-BT (1,5'-bistetrazole) are explored employing anionic photoelectron spectroscopy and density functional theory calculations. The electron binding energies of the observed anionic, energetic material related species are determined and their corresponding anionic structures are assigned. Decomposition reactions for negatively charged EMs can proceed with different energy barriers, and thus mechanisms, from those for their related neutral EMs. Reactivity based on the anionic initial fragments of these EM species further reinforces their respective highly reactive and explosive nature. Fragment ions of the form EM--H-X (X = N2, N2+NH, …) are additionally observed. Detection of such species suggests that EM--H could serve as promising new candidates for EMs, assuming that such species are synthetically available, perhaps as energetic salts. Vertical detachment energies for transitions to the ground and first triplet electronic excited states of neutral matrix dye anion DCM- are additionally determined.

  13. Present status and forecast of T&D facilities

    SciTech Connect

    Ko, In-Suk

    1994-12-31

    Before the end of the 1970s, because of our marvelous economic growth and industrial development we had made our best efforts to develop more power sources. But from the 1980s, KEPCO has invested for T&D facility of high quality and improved system reliability. The main considerations for T&D expansion are positive investment to improve facilities of the electric company, improvement of the quality of electrical equipment during manufacturing, and bettering the field construction of power facilities. In order to achieve the ultimate goal of supplying high quality electricity, we will try to improve cooperation between our domestic industries, and research institutes, and increase the exchange of international technology.

  14. Bit-Error-Rate Performance of a Gigabit Ethernet O-CDMA Technology Demonstrator (TD)

    SciTech Connect

    Hernandez, V J; Mendez, A J; Bennett, C V; Lennon, W J

    2004-07-09

    An O-CDMA TD based on 2-D (wavelength/time) codes is described, with bit-error-rate (BER) and eye-diagram measurements given for eight users. Simulations indicate that the TD can support 32 asynchronous users.

  15. Calculation of polarization and bound charge density inside a dielectric material in triboelectric nanogenerators: Analytical and numerical study

    NASA Astrophysics Data System (ADS)

    Kim, SeongMin; Ha, Jaewook; Kim, Jin-Baek

    2016-11-01

    We analytically calculated polarization and bound charge density inside the dielectric material in metal-to-dielectric-mode triboelectric nanogenerators (TENG) where the transferred charges are collected on the bottom metal via electrostatic induction from the triboelectric charges that are generated by frictional contact. This bound charge density is associated with the surface density of states (DOS), overline{Ns(E)}. Two cases are considered here: i) for overline{Ns(E)} ≫ 1, it is calculated that the bound charge density is proportional to the dielectric constant and the work function difference between the two materials, but inversely proportional to the thickness of the dielectric material (ɛ0(ɛ2-1) (E0-W)/e \\cdot d2); ii) for overline{Ns(E)} ≪ 1 with constant overline{Ns(E)}, the bound charge density is mostly proportional to the work function difference between the materials, and inversely proportional to the thickness of the dielectric material ((ɛ2-1)x/d_{2+\\varepsilon2\\cdot x} \\cdot Ns(E)\\cdot e\\cdot (E0-W)).

  16. 75 FR 49023 - Proposed Collection; Comment Request for Form TD F 90-22.1

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-08-12

    ... Internal Revenue Service Proposed Collection; Comment Request for Form TD F 90-22.1 AGENCY: Internal...(c)(2)(A)). Currently, the IRS is soliciting comments concerning Form TD F 90-22.1, Report of Foreign... INFORMATION: Title: Report of Foreign Bank and Financial Accounts. OMB Number: 1545-2038. Form Number: TD F...

  17. Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO.

    PubMed

    Lopata, K; Reslan, R; Kowalska, M; Neuhauser, D; Govind, N; Kowalski, K

    2011-11-08

    The low-lying excited states (La and Lb) of polyacenes from naphthalene to heptacene (N = 2-7) are studied using various time-dependent computational approaches. We perform high-level excited-state calculations using equation of motion coupled cluster with singles and doubles (EOMCCSD) and completely renormalized equation of motion coupled cluster with singles, doubles, and perturbative triples (CR-EOMCCSD(T)) and use these results to evaluate the performance of various range-separated exchange-correlation functionals within linear-response (LR) and real-time (RT) time-dependent density functional theories (TDDFT). As has been reported recently, we find that the range-separated family of functionals addresses the well-documented TDDFT failures in describing these low-lying singlet excited states to a large extent and are as about as accurate as results from EOMCCSD on average. Real-time TDDFT visualization shows that the excited state charged densities are consistent with the predictions of the perimeter free electron orbital (PFEO) model. This corresponds to particle-on-a-ring confinement, which leads to the well-known red-shift of the excitations with acene length. We also use time-dependent semiempirical methods like TD-PM3 and TD-ZINDO, which are capable of handling very large systems. Once reparametrized to match the CR-EOMCCSD(T) results, TD-ZINDO becomes roughly as accurate as range-separated TDDFT, which opens the door to modeling systems such as large molecular assemblies.

  18. Solid-state and fusion resistance spot welding of TD-NiCr sheet

    NASA Technical Reports Server (NTRS)

    Moore, T. J.

    1973-01-01

    By using specially processed TD-NiCr sheet in both 0.4-mm (0.015-in.) and 1.6-mm (0.062-in.) thicknesses and carefully selected welding procedures, solid state resistance spot welds were produced which, after postheating at 1200 C, were indistinguishable from the parent material. Stress-rupture shear tests of single-spot lap joints in 0.4-mm (0.015-in.) thick sheet showed that these welds were as strong as the parent material. Similar results were obtained in tensile-shear tests at room temperature and 1100 C and in fatigue tests. Conventional fusion spot welds in commercial sheet were unsatisfactory because of poor stress-rupture shear properties resulting from metallurgical damage to the parent material.

  19. Cyclic creep and fatigue of TD-NiCr (thoria-dispersion-strengthened nickel-chromium), TD-Ni, and NiCr sheet at 1200 C

    NASA Technical Reports Server (NTRS)

    Hirschberg, M. H.; Spera, D. A.; Klima, S. J.

    1972-01-01

    The resistance of thin TD-NiCr sheet to cyclic deformation was compared with that of TD-Ni and a conventional nickel-chromium alloy. Strains were determined by a calibration technique which combines room-temperature strain gage and deflection measurements with high-temperature deflection measurements. Analyses of the cyclic tests using measured tensile and creep-rupture data indicated that the TD-NiCr and NiCr alloy specimens failed by a cyclic creep mechanism. The TD-Ni specimens, on the other hand, failed by a fatigue mechanism.

  20. Shape stabilised phase change materials (SSPCMs): High density polyethylene and hydrocarbon waxes

    SciTech Connect

    Mu, Mulan E-mail: m.basheer@qub.ac.uk; Basheer, P. A. M. E-mail: m.basheer@qub.ac.uk; Bai, Yun; McNally, Tony

    2014-05-15

    Shape stabilised phase change materials (SSPCMs) based on high density polyethylene (HDPE) with high (HPW, T{sub m}=56-58 °C) and low (L-PW, T{sub m}=18-23 °C) melting point waxes were prepared by melt-mixing in a twin-screw extruder and their potential in latent heat thermal energy storage (LHTES) applications for housing assessed. The structure and morphology of these blends were investigated by scanning electron microscopy (SEM). Both H-PW and L-PW were uniformly distributed throughout the HDPE matrix. The melting point and latent heat of the SSPCMs were determined by differential scanning calorimetry (DSC). The results demonstrated that both H-PW and L-PW have a plasticisation effect on the HDPE matrix. The tensile and flexural properties of the samples were measured at room temperature (RT, 20±2 °C) and 70 °C, respectively. All mechanical properties of HDPE/H-PW and HDPE/L-PW blends decreased from RT to 70 °C. In all instances at RT, modulus and stress, irrespective of the mode of deformation was greater for the HDPE/H-PW blends. However, at 70 °C, there was no significant difference in mechanical properties between the HDPE/H-PW and HDPE/L-PW blends.

  1. Analysis of Interface Charge Densities for High-k Dielectric Materials based Metal Oxide Semiconductor Devices

    NASA Astrophysics Data System (ADS)

    Maity, N. P.; Thakur, R. R.; Maity, Reshmi; Thapa, R. K.; Baishya, S.

    2016-10-01

    In this paper, the interface charge densities (Dit) are studied and analyzed for ultra thin dielectric metal oxide semiconductor (MOS) devices using different high-k dielectric materials such as Al2O3, ZrO2 and HfO2. The Dit have been calculated by a new approach using conductance method and it indicates that by reducing the thickness of the oxide, the Dit increases and similar increase is also found by replacing SiO2 with high-k. For the same oxide thickness, SiO2 has the lowest Dit and found to be the order of 1011cm-2eV-1. Linear increase in Dit has been observed as the dielectric constant of the oxide increases. The Dit is found to be in good agreement with published fabrication results at p-type doping level of 1×1017cm-3. Numerical calculations and solutions are performed by MATLAB and device simulation is done by ATLAS.

  2. Shape stabilised phase change materials (SSPCMs): High density polyethylene and hydrocarbon waxes

    NASA Astrophysics Data System (ADS)

    Mu, Mulan; Basheer, P. A. M.; Bai, Yun; McNally, Tony

    2014-05-01

    Shape stabilised phase change materials (SSPCMs) based on high density polyethylene (HDPE) with high (HPW, Tm=56-58 °C) and low (L-PW, Tm=18-23 °C) melting point waxes were prepared by melt-mixing in a twin-screw extruder and their potential in latent heat thermal energy storage (LHTES) applications for housing assessed. The structure and morphology of these blends were investigated by scanning electron microscopy (SEM). Both H-PW and L-PW were uniformly distributed throughout the HDPE matrix. The melting point and latent heat of the SSPCMs were determined by differential scanning calorimetry (DSC). The results demonstrated that both H-PW and L-PW have a plasticisation effect on the HDPE matrix. The tensile and flexural properties of the samples were measured at room temperature (RT, 20±2 °C) and 70 °C, respectively. All mechanical properties of HDPE/H-PW and HDPE/L-PW blends decreased from RT to 70 °C. In all instances at RT, modulus and stress, irrespective of the mode of deformation was greater for the HDPE/H-PW blends. However, at 70 °C, there was no significant difference in mechanical properties between the HDPE/H-PW and HDPE/L-PW blends.

  3. Penta-BxNy sheet: a density functional theory study of two-dimensional material

    PubMed Central

    Li, Jiao; Fan, Xinyu; Wei, Yanpei; Chen, Gang

    2016-01-01

    By using density functional theory with generalized gradient approximation, we have carried out detailed investigations of two-dimensional BxNy nanomaterials in the Cairo pentagonal tiling geometry fully composed of pentagons (penta-BxNy). Only penta-BN and BN2 planar structures are dynamically stable without imaginary modes in their phonon spectra. Their stabilities have been further evaluated by formation energy analysis, first-principles molecular dynamics simulation, and mechanical stability analysis. Penta-BN2 is superior to penta-BN in structural stability. Its stability analysis against oxidization and functional group adsorption as well as its synthesizing reaction path analysis show possibilities in fabricating penta-BN2 on experiment. Furthermore, the penta-BN2 could be transferred from metallic to semiconducting by ionizing or covalently binding an electron per dinitrogen. Also, it has been found to have superior mechanical properties, such as the negative Poisson’s ratio and the comparable stiffness as that of hexagonal h-BN sheet. These studies on the stabilities, electronic properties, and mechanical properties suggest penta-BN2 as an attractive material to call for further studies on both theory and experiment. PMID:27539445

  4. Method for making a low density polyethylene waste form for safe disposal of low level radioactive material

    DOEpatents

    Colombo, P.; Kalb, P.D.

    1984-06-05

    In the method of the invention low density polyethylene pellets are mixed in a predetermined ratio with radioactive particulate material, then the mixture is fed through a screw-type extruder that melts the low density polyethylene under a predetermined pressure and temperature to form a homogeneous matrix that is extruded and separated into solid monolithic waste forms. The solid waste forms are adapted to be safely handled, stored for a short time, and safely disposed of in approved depositories.

  5. Excited state potential energy surfaces of bistridentate RuII complexes - A TD-DFT study

    NASA Astrophysics Data System (ADS)

    Österman, Tomas; Persson, Petter

    2012-10-01

    Time-dependent density functional theory (TD-DFT) calculations have been used to investigate low-energy singlet and triplet excited state potential energy surfaces (PES) of two prototype RuII-bistridentate complexes: [RuII(tpy)2]2+ (tpy is 2,2':6',2''-terpyridine) and [RuII(dqp)2]2+ (dqp is 2,6-di(quinolin-8-yl)pyridine). Solvent effects were considered using a self-consistent reaction field scheme. The calculations provide information about the excited state manifold along pathways for activated decay of metal-to-ligand charge-transfer (MLCT) excited states via metal-centered (MC) states for the two complexes. Significant differences in the energy profiles of the investigated PESs are explained through characterization of the electronic properties of the involved states calculated by the TD-DFT calculations. Finally, implications of the computational results for the design of octahedral metal complexes utilizing ligand field splitting (LFS) strategies for efficient light-harvesting in photochemical applications such as artificial photosynthesis are discussed.

  6. Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions.

    PubMed

    Laurent, Adèle D; Otten, Edwin; Le Guennic, Boris; Jacquemin, Denis

    2016-11-01

    In this work, we investigate the ground- and excited-state structures as well as the optical properties of a series of five formazanate dyes using state-of-the-art density-based and wavefunction-based methods. The present work is the first to evaluate the properties of formazanate-BF2 dyes with wavefunction-correlated schemes. Firstly, we show that CC2 provides more twisted ground-state geometries than DFT while both approaches lead to planar excited-state structures. Secondly, we demonstrate that the differences between the transition energies computed at TD-DFT, CIS(D), SOS-CIS(D), ADC(2), and CC2 levels are large and that the optical spectra also significantly depend on the selected geometries. Indeed, CC2 fluorescence energies computed on TD-DFT structures significantly differ from their full-CC2 counterparts. Thirdly, we discuss the importance of solvent effects evaluated with various continuum models. Fourthly, we provide comparisons with experiment.

  7. Stereochemical and conformational study on fenoterol by ECD spectroscopy and TD-DFT calculations.

    PubMed

    Tedesco, Daniele; Zanasi, Riccardo; Wainer, Irving W; Bertucci, Carlo

    2014-03-01

    Fenoterol and its derivatives are selective β2-adrenergic receptor (β2-AR) agonists whose stereoselective biological activities have been extensively investigated in the past decade; a complete stereochemical characterization of fenoterol derivatives is therefore crucial for a better understanding of the effects of stereochemistry on β2-AR binding. In the present project, the relationship between chiroptical properties and absolute stereochemistry of the stereoisomers of fenoterol (1) was investigated by experimental ECD spectroscopy and time-dependent density functional theory (TD-DFT). DFT geometry optimizations were carried out at the RI-B97D/TZVP/IEFPCM(MeOH) level and subsequent TD-DFT calculations were performed using the PBE0 hybrid functional. Despite the large pool of equilibrium conformers found for the investigated compounds and the known limitations of the level of theory employed, the computational protocol was able to reproduce the experimental ECD spectra of the stereoisomers of 1. The main contribution to the overall chiroptical properties was found to arise from the absolute configuration of the chiral center in α-position to the resorcinol moiety. Based on this evidence, a thorough conformational analysis was performed on the optimized DFT conformers, which revealed the occurrence of a different equilibrium between conformational patterns for the diastereomers of fenoterol: the (R,R')/(S,S') enantiomeric pair showed a higher population of folded conformations than the (R,S')/(S,R') pair.

  8. A combined TD-DFT and spectroscopic investigation of the solute-solvent interactions of efavirenz.

    PubMed

    Jordaan, Maryam A; Singh, Parvesh; Martincigh, Bice S

    2016-03-15

    Efavirenz, commercially known as Sustiva® or Stocrin®, is a first-line antiretroviral treatment for HIV/AIDS. The clinical efficacy of efavirenz is, however, hindered by its solubility. We sought to investigate the solute-solvent effects of efavirenz by means of a combined qualitative study implementing UV-visible spectrophotometry, (1)H NMR spectroscopy and time-dependent density functional theory (TD-DFT) calculations. The UV spectrum displayed two main absorbance maxima, band I and band II at 246-260 and 291-295 nm, respectively. A general bathochromic shift was noticed from the non-polar solvent cyclohexane to the most polar solvent DMSO (≈13.69 nm) in band I and a smaller bathochromic (≈2.17 nm) and hyperchromic shift was observed in band II. We propose that these observations are due to the role of the amino (NH) and carbonyl (CO) functionalities which induce charge-transfer and intra- and inter-molecular hydrogen bonding. The aromatic and amine protons showed the most deshielded effects in the observed chemical shifts (δ) in the more polar DMSO-d6 solvent relative to CDCl3. The (1)H NMR chemical shifts observed are due to the increased delocalization of the lone pair electrons of the amino nitrogen with increased polarity of the more polar DMSO solvent. The theoretical reproduction of the UV and (1)H NMR spectra by means of TD-DFT is in good agreement with the experimental results.

  9. A combined TD-DFT and spectroscopic investigation of the solute-solvent interactions of efavirenz

    NASA Astrophysics Data System (ADS)

    Jordaan, Maryam A.; Singh, Parvesh; Martincigh, Bice S.

    2016-03-01

    Efavirenz, commercially known as Sustiva® or Stocrin®, is a first-line antiretroviral treatment for HIV/AIDS. The clinical efficacy of efavirenz is, however, hindered by its solubility. We sought to investigate the solute-solvent effects of efavirenz by means of a combined qualitative study implementing UV-visible spectrophotometry, 1H NMR spectroscopy and time-dependent density functional theory (TD-DFT) calculations. The UV spectrum displayed two main absorbance maxima, band I and band II at 246-260 and 291-295 nm, respectively. A general bathochromic shift was noticed from the non-polar solvent cyclohexane to the most polar solvent DMSO (≈ 13.69 nm) in band I and a smaller bathochromic (≈ 2.17 nm) and hyperchromic shift was observed in band II. We propose that these observations are due to the role of the amino (NH) and carbonyl (CO) functionalities which induce charge-transfer and intra- and inter-molecular hydrogen bonding. The aromatic and amine protons showed the most deshielded effects in the observed chemical shifts (δ) in the more polar DMSO-d6 solvent relative to CDCl3. The 1H NMR chemical shifts observed are due to the increased delocalization of the lone pair electrons of the amino nitrogen with increased polarity of the more polar DMSO solvent. The theoretical reproduction of the UV and 1H NMR spectra by means of TD-DFT is in good agreement with the experimental results.

  10. TU-F-18A-04: Use of An Image-Based Material-Decomposition Algorithm for Multi-Energy CT to Determine Basis Material Densities

    SciTech Connect

    Li, Z; Leng, S; Yu, L; McCollough, C

    2014-06-15

    Purpose: Published methods for image-based material decomposition with multi-energy CT images have required the assumption of volume conservation or accurate knowledge of the x-ray spectra and detector response. The purpose of this work was to develop an image-based material-decomposition algorithm that can overcome these limitations. Methods: An image-based material decomposition algorithm was developed that requires only mass conservation (rather than volume conservation). With this method, using multi-energy CT measurements made with n=4 energy bins, the mass density of each basis material and of the mixture can be determined without knowledge of the tube spectra and detector response. A digital phantom containing 12 samples of mixtures from water, calcium, iron, and iodine was used in the simulation (Siemens DRASIM). The calibration was performed by using pure materials at each energy bin. The accuracy of the technique was evaluated in noise-free and noisy data under the assumption of an ideal photon-counting detector. Results: Basis material densities can be estimated accurately by either theoretic calculation or calibration with known pure materials. The calibration approach requires no prior information about the spectra and detector response. Regression analysis of theoretical values versus estimated values results in excellent agreement for both noise-free and noisy data. For the calibration approach, the R-square values are 0.9960+/−0.0025 and 0.9476+/−0.0363 for noise-free and noisy data, respectively. Conclusion: From multi-energy CT images with n=4 energy bins, the developed image-based material decomposition method accurately estimated 4 basis material density (3 without k-edge and 1 with in the range of the simulated energy bins) even without any prior information about spectra and detector response. This method is applicable to mixtures of solutions and dissolvable materials, where volume conservation assumptions do not apply. CHM receives

  11. Crystal structure of MCM-70: A microporous material with high framework density.

    PubMed

    Dorset, Douglas L; Kennedy, Gordon J

    2005-07-28

    The crystal structure of the borosilicate MCM-70 (siliceous framework formula Si12O24) was determined from synchrotron powder diffraction data with the program FOCUS. The framework crystallizes in space group Pmn2(1), where a = 13.663, b = 4.779, c = 8.723 A, and forms 1D ellipsoidal 10-ring channels with the following dimensions: 5.0 x 3.1 A. Rietveld refinement of the model against synchrotron powder data from solvated material gives Rwp = 0.15, R(F2) = 0.11. In addition to the four tetrahedral sites and seven framework oxygens, one potassium position is found during this refinement. Because of the unreasonable geometry of five putative extraframework oxygen sites, another synchrotron pattern was obtained from a dehydrated specimen. A refinement in space group P1n1 (removing the mirror operation of Pmn2(1)), where a = 13.670, b = 4.781, c = 8.687 A, and beta = 90.24 degrees , verified that the previous framework geometry is preserved as well as the potassium position. One extraframework oxygen was located that would yield a reasonable K-O distance. The existence of potassium is verified by electron energy dispersive spectroscopic measurements as well as quantitative elemental analysis. (There are approximately 2.35 K sites per 12 Si in the unit cell.) It is likely that the constricted channels occlude KOH. 11B and 29Si MAS NMR measurements indicate a framework SiO2/B2O3 of approximately 40:1, which is consistent with a wavelength dispersive spectroscopic measurement. The silicate framework density is 2.10 gm/cm3. The resulting framework density for T sites, 21.1, is unusually high for a zeolite, just below the value for paracelsian (21.4) or scapolite (21.8), each of which also has a smallest four-ring loop. The 1H --> 29Si CP MAS measurements suggest sample heterogeneity, that is, a portion of the sample that is strongly coupled to hydrogen and efficiently cross polarizes and another portion that does not.

  12. Phase Relations and Densities of Crustal Material Deeply Buried into the Mantle

    NASA Astrophysics Data System (ADS)

    Massonne, H.; Fockenberg, T.; Janitschke, M.

    2010-12-01

    To better approach the phase relations and corresponding densities of crustal material that is deeply buried into the mantle down to the transition zone, pseudosections were calculated for the P-T range 4-20 GPa and 600-1600°C in the system K2O-Na2O-CaO-FeO-MgO-Al2O3-SiO2-TiO2-H2O. These P-T pseudosections were obtained for various rock compositions typical for oceanic or continental crust among them are those of an S-type granite (G), a quartz-diorite (QD), a mid-ocean ridge basalt (MORB), a common pelite (P), an anatectic metapelite with restitic character (PR), and the averages of pelagic clay (APC) and upper continental crust (AUCC). For the calculation procedure, the PERPLE_X software package by Connolly and the thermodynamic data set by Holland and Powell, including corresponding solid-solution models, were used. To this data set, we have added thermodynamic data for stishovite, TiO2 with α-PbO2 structure, OH-topaz, phase egg, K-cymrite, Si-wadeite, K-hollandite, Na-hollandite, Na-pyroxene (NaPx), and Na-garnet (NaGt). The latter two phases with composition Na2MgSi5O12 were correspondingly included in four component solid-solution models for clinopyroxene and garnet. In addition, a new non-ideal solid-solution model for Na-K-hollandite was created. With these newly added thermodynamic data, the results of previous high-pressure experiments can be well reproduced. This concerns, for instance, the experiments in the system KAlSi3O8-NaAlSi3O8 by Yagi et al. on K-hollandite and its solid-solution towards Na-hollandite. Furthermore, the characteristics of MORB, studied by Okamoto and Maruyama in experiments up to 20 GPa, could be reproduced. In our study, NaPx and NaGt start to appear in the MORB composition above 7 GPa and reach maximum contents of 7 mol% of NaPx and 19 mol% of NaGt in pyroxene and garnet, respectively, at 14 GPa (1000-1400°C). At higher pressures, clinopyroxene widely disappears with only some nearly pure jadeite being left. Hollandite

  13. Tilted Magnetic Levitation Enables Measurement of the Complete Range of Densities of Materials with Low Magnetic Permeability.

    PubMed

    Nemiroski, Alex; Soh, Siowling; Kwok, Sen Wai; Yu, Hai-Dong; Whitesides, George M

    2016-02-03

    Magnetic levitation (MagLev) of diamagnetic or weakly paramagnetic materials suspended in a paramagnetic solution in a magnetic field gradient provides a simple method to measure the density of small samples of solids or liquids. One major limitation of this method, thus far, has been an inability to measure or manipulate materials outside of a narrow range of densities (0.8 g/cm(3) < ρ < 2.3 g/cm(3)) that are close in density to the suspending, aqueous medium. This paper explores a simple method-"tilted MagLev"-to increase the range of densities that can be levitated magnetically. Tilting the MagLev device relative to the gravitational vector enables the magnetic force to be decreased (relative to the magnetic force) along the axis of measurement. This approach enables many practical measurements over the entire range of densities observed in matter at ambient conditions-from air bubbles (ρ ≈ 0) to osmium and iridium (ρ ≈ 23 g/cm(3)). The ability to levitate, simultaneously, objects with a broad range of different densities provides an operationally simple method that may find application to forensic science (e.g., for identifying the composition of miscellaneous objects or powders), industrial manufacturing (e.g., for quality control of parts), or resource-limited settings (e.g., for identifying and separating small particles of metals and alloys).

  14. Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

    NASA Astrophysics Data System (ADS)

    Ridder, Barbara; Foertsch, Tobias C.; Welle, Alexander; Mattes, Daniela S.; von Bojnicic-Kninski, Clemens M.; Loeffler, Felix F.; Nesterov-Mueller, Alexander; Meier, Michael A. R.; Breitling, Frank

    2016-12-01

    Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a "solid" solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm2, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

  15. The thermal and mechanical properties of a low-density glass-fiber-reinforced elastomeric ablation material

    NASA Technical Reports Server (NTRS)

    Engelke, W. T.; Robertson, R. W.; Bush, A. L.; Pears, C. D.

    1974-01-01

    An evaluation of the thermal and mechanical properties was performed on a molded low-density elastomeric ablation material designated as Material B. Both the virgin and charred states were examined to provide meaningful inputs to the design of a thermal protection system. Chars representative of the flight chars formed during ablation were prepared in a laboratory furnace from 600 K to 1700 K and properties of effective thermal conductivity, heat capacity, porosity and permeability were determined on the furnace chars formed at various temperature levels within the range. This provided a boxing of the data which will enable the prediction of the transient response of the material during flight ablation.

  16. Polarizabilities and Other Properties of the td Muons Molecular Ion

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.; Drachman, Richard J.; Fisher, Richard R. (Technical Monitor)

    2001-01-01

    Wavefunctions of Hylleraas type were used earlier to calculate energy levels of muonic systems. Recently, we found in the case of the molecular ions H2+, D2+ and HD+ that it was necessary to include high powers of the internuclear distance in the Hylleraas functions to localize the nuclear motion when treating the ions as three-body systems without invoking the Born-Oppenheimer approximation. We try the same approach in a muonic system, td(mu-). Improved convergence is obtained for J = 0 and 1 states for shorter expansions when we use this type of generalized Hylleraas function, but as the expansion length increases the high powers are no longer useful. We obtain good energy values for the two lowest J = 0 and J = 1 states and compare them with the best earlier calculations. Expectation values are obtained for various operators, the Fermi contact parameters, and the permanent quadrupole moment. The cusp conditions are also calculated. The polarizability of the ground state is then calculated using second-order perturbation theory with intermediate J = 1 pseudostates. It should be possible to measure the polarizability by observing Rydberg states of atoms with td(mu-) acting as the nucleus.

  17. Overcoming the Trilemma Issues of Ultrahigh Density Perpendicular Magnetic Recording Media by L10-Fe(Co)Pt Materials

    NASA Astrophysics Data System (ADS)

    Wang, Fang; Xing, Hui; Xu, Xiaohong

    2015-04-01

    L10-ordered FePt and CoPt (collectively called L10-Fe(Co)Pt in this review) have become potential materials for future ultrahigh density perpendicular magnetic recording (PMR) media due to their high magnetocrystalline anisotropy, rendering small grains with high thermal stability. However, PMR media using such high anisotropy faces the well-known trilemma issues among thermal stability, signal-to-noise ratio (SNR), and writability. This paper will provide an overview of the impact of L10-Fe(Co)Pt on overcoming the superparamagnetic limit and balancing the trilemma issues for ultrahigh density PMR media. Here the research and development of L10-Fe(Co)Pt materials will be presented, from the perspectives of enhancing thermal stability, SNR and writability. Furthermore, we will provide some combined approaches to tackle the challenges in balancing the trilemma issues, focusing on materials engineering.

  18. Time-resolved optical studies of colossal magnetoresistance and charge-density wave materials

    NASA Astrophysics Data System (ADS)

    Ren, Yuhang

    This thesis presents measurements of collective modes and ultrafast carrier relaxation dynamics in charge-density-wave (CDW) conductors and colossal magnetoresistance (CMR) manganites. A femtosecond laser pump pulse excites a broad frequency spectrum of low-energy collective modes and electron-hole pairs thereby changing its optical properties. The low-energy collective excitations and quasiparticle relaxation and recombination processes are monitored by measuring the resulting photoinduced absorption as a function of probe pulse wavelength and time delay. A general model was developed for the photogeneration and detection mechanism of collective modes based on light absorption in two-color pump-probe experiments. A broad spectrum of collective modes (phasons and amplitudons) with frequencies down to a few GHz is excited and propagates normal to the surface into the material. The dispersion of the long-wavelength phason and amplitudon can be measured by changing the probe wavelength. The first pump-probe spectroscopy was performed from the ultraviolet to mid-infrared wavelength range to study low-frequency collective excitations, including temperature evolution, dispersion, damping, and anisotropy of amplitude mode and transverse phason in quasi-one dimensional CDW conductors, K 0.3MoO3 and K0.33MoO3 on ultrafast time scale. The transverse phason exhibits an acoustic-like dispersion relation in the frequency range from 5--40 GHz. The phason velocity is strongly anisotropic with a very weak temperature dependence. In contrast, the amplitude mode exhibits a weak (optic-like) dispersion relation with a frequency of 1.66 THz at 30 K. The studies were extended to doped perovskite manganite thin films and single crystals. A low-energy collective mode is observed and discussed in terms of the opening of a pseudogap resulting from charge/orbital ordering phases. The softening of the collective mode is necessary to explain by combining a cooperative Jahn-Teller type

  19. Uplink scheduling and adjacent-channel coupling loss analysis for TD-LTE deployment.

    PubMed

    Yeo, Woon-Young; Moon, Sung Ho; Kim, Jae-Hoon

    2014-01-01

    TD-LTE, one of the two duplexing modes in LTE, operates in unpaired spectrum and has the advantages of TDD-based technologies. It is expected that TD-LTE will be more rapidly deployed in near future and most of WiMax operators will upgrade their networks to TD-LTE gradually. Before completely upgrading to TD-LTE, WiMax may coexist with TD-LTE in an adjacent frequency band. In addition, multiple TD-LTE operators may deploy their networks in adjacent bands. When more than one TDD network operates in adjacent frequency bands, severe interference may happen due to adjacent channel interference (ACI) and unsynchronized operations. In this paper, coexistence issues between TD-LTE and other systems are analyzed and coexistence requirements are provided. This paper has three research objectives. First, frame synchronization between TD-LTE and WiMax is discussed by investigating possible combinations of TD-LTE and WiMax configurations. Second, an uplink scheduling algorithm is proposed to utilize a leakage pattern of ACI in synchronized operations. Third, minimum requirements for coexistence in unsynchronized operations are analyzed by introducing a concept of adjacent-channel coupling loss. From the analysis and simulation results, we can see that coexistence of TD-LTE with other TDD systems is feasible if the two networks are synchronized. For the unsynchronized case, some special cell-site engineering techniques may be required to reduce the ACI.

  20. The complex and multifactorial relationship between testosterone deficiency (TD), obesity and vascular disease.

    PubMed

    Traish, Abdulmaged M; Zitzmann, Michael

    2015-09-01

    Testosterone deficiency (TD) is a well-established and recognized medical condition that contributes to several co-morbidities, including metabolic syndrome, visceral obesity and cardiovascular disease (CVD). More importantly, obesity is thought to contribute to TD. This complex bidirectional interplay between TD and obesity promotes a vicious cycle, which further contributes to the adverse effects of TD and obesity and may increase the risk of CVD. Testosterone (T) therapy for men with TD has been shown to be safe and effective in ameliorating the components of the metabolic syndrome (Met S) and in contributiong to increased lean body mass and reduced fat mass and therefore contributes to weight loss. We believe that appropriate T therapy in obese men with TD is a novel medical approach to manage obesity in men with TD. Indeed, other measures of lifestyle and behavioral changes can be used to augment but not fully replace this effective therapeutic approach. It should be noted that concerns regarding the safety of T therapy remain widely unsubstantiated and considerable evidence exists supporting the benefits of T therapy. Thus, it is paramount that clinicians managing obese men with TD be made aware of this novel approach to treatment of obesity. In this review, we discuss the relationship between TD and obesity and highlight the contemporary advancement in management of obesity with pharmacological and surgical approaches, as well as utilization of T therapy and how this intervention may evolve as a novel approach to treatment of obesity in men with TD .

  1. Uplink Scheduling and Adjacent-Channel Coupling Loss Analysis for TD-LTE Deployment

    PubMed Central

    Yeo, Woon-Young; Moon, Sung Ho

    2014-01-01

    TD-LTE, one of the two duplexing modes in LTE, operates in unpaired spectrum and has the advantages of TDD-based technologies. It is expected that TD-LTE will be more rapidly deployed in near future and most of WiMax operators will upgrade their networks to TD-LTE gradually. Before completely upgrading to TD-LTE, WiMax may coexist with TD-LTE in an adjacent frequency band. In addition, multiple TD-LTE operators may deploy their networks in adjacent bands. When more than one TDD network operates in adjacent frequency bands, severe interference may happen due to adjacent channel interference (ACI) and unsynchronized operations. In this paper, coexistence issues between TD-LTE and other systems are analyzed and coexistence requirements are provided. This paper has three research objectives. First, frame synchronization between TD-LTE and WiMax is discussed by investigating possible combinations of TD-LTE and WiMax configurations. Second, an uplink scheduling algorithm is proposed to utilize a leakage pattern of ACI in synchronized operations. Third, minimum requirements for coexistence in unsynchronized operations are analyzed by introducing a concept of adjacent-channel coupling loss. From the analysis and simulation results, we can see that coexistence of TD-LTE with other TDD systems is feasible if the two networks are synchronized. For the unsynchronized case, some special cell-site engineering techniques may be required to reduce the ACI. PMID:24707214

  2. See Also:Mechanics of Cohesive-frictional MaterialsCopyright © 2004 John Wiley & Sons, Ltd.Get Sample Copy

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  1. Equation of state for hydrogen-like materials with high energy densities

    NASA Astrophysics Data System (ADS)

    Gerasimov, Y. V.; Maslov, A. G.

    2016-07-01

    Solution of time-dependent Schrodinger equation for deuterium with high density and pulse impact on a system is described in the article. Result compared with experiments of shock compression of deuterium, made by RFNC-VNIIEF, Sandia and NOVA. The way of use of this solution in advanced railgun technologies is considered.

  2. TD-DFT Insight into Photodissociation of Co-C Bond in Coenzyme B12

    NASA Astrophysics Data System (ADS)

    Kozlowski, Pawel; Liu, Hui; Kornobis, Karina; Lodowski, Piotr; Jaworska, Maria

    2013-12-01

    Coenzyme B12 (AdoCbl) is one of the most biologically active forms of vitamin B12, and continues to be a topic of active research interest. The mechanism of Co-C bond cleavage in AdoCbl, and the corresponding enzymatic reactions are however, not well understood at the molecular level. In this work, time-dependent density functional theory (TD-DFT) has been applied to investigate the photodissociation of coenzyme B12. To reduce computational cost, while retaining the major spectroscopic features of AdoCbl, a truncated model based on ribosylcobalamin (RibCbl) was used to simulate Co-C photodissociation. Equilibrium geometries of RibCbl were obtained by optimization at the DFT/BP86/TZVP level of theory, and low-lying excited states were calculated by TD-DFT using the same functional and basis set. The calculated singlet states, and absorption spectra were simulated in both the gas phase, and water, using the polarizable continuum model (PCM). Both spectra were in reasonable agreement with experimental data, and potential energy curves based on vertical excitations were plotted to explore the nature of Co-C bond dissociation. It was found that a repulsive 3(σCo-C → σ*Co-C) triplet state became dissociative at large Co-C bond distance, similar to a previous observation for methylcobalamin (MeCbl). Furthermore, potential energy surfaces (PESs) obtained as a function of both Co-CRib and Co-NIm distances, identify the S1 state as a key intermediate generated during photoexcitation of RibCbl, attributed to a mixture of a MLCT (metal-to-ligand charge transfer) and a σ bonding-ligand charge transfer (SBLCT) states.

  3. Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.

    PubMed

    Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Adamo, Carlo

    2009-09-08

    Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals including LDA, GGA, meta-GGA, global hybrids, and long-range-corrected hybrids have been considered. Comparisons with both theoretical references and experimental measurements have been carried out. On average, the functionals providing the best match with reference data are, one the one hand, global hybrids containing between 22% and 25% of exact exchange (X3LYP, B98, PBE0, and mPW1PW91) and, on the other hand, a long-range-corrected hybrid with a less-rapidly increasing HF ratio, namely LC-ωPBE(20). Pure functionals tend to be less consistent, whereas functionals incorporating a larger fraction of exact exchange tend to underestimate significantly the transition energies. For most treated cases, the M05 and CAM-B3LYP schemes deliver fairly small deviations but do not outperform standard hybrids such as X3LYP or PBE0, at least within the vertical approximation. With the optimal functionals, one obtains mean absolute deviations smaller than 0.25 eV, though the errors significantly depend on the subset of molecules or states considered. As an illustration, PBE0 and LC-ωPBE(20) provide a mean absolute error of only 0.14 eV for the 228 states related to neutral organic dyes but are completely off target for cyanine-like derivatives. On the basis of comparisons with theoretical estimates, it also turned out that CC2 and TD-DFT errors are of the same order of magnitude, once the above-mentioned hybrids are selected.

  4. Conductive Polymer Binder for High-Tap-Density Nanosilicon Material for Lithium-Ion Battery Negative Electrode Application.

    PubMed

    Zhao, Hui; Wei, Yang; Qiao, Ruimin; Zhu, Chenhui; Zheng, Ziyan; Ling, Min; Jia, Zhe; Bai, Ying; Fu, Yanbao; Lei, Jinglei; Song, Xiangyun; Battaglia, Vincent S; Yang, Wanli; Messersmith, Phillip B; Liu, Gao

    2015-12-09

    High-tap-density silicon nanomaterials are highly desirable as anodes for lithium ion batteries, due to their small surface area and minimum first-cycle loss. However, this material poses formidable challenges to polymeric binder design. Binders adhere on to the small surface area to sustain the drastic volume changes during cycling; also the low porosities and small pore size resulting from this material are detrimental to lithium ion transport. This study introduces a new binder, poly(1-pyrenemethyl methacrylate-co-methacrylic acid) (PPyMAA), for a high-tap-density nanosilicon electrode cycled in a stable manner with a first cycle efficiency of 82%-a value that is further improved to 87% when combined with graphite material. Incorporating the MAA acid functionalities does not change the lowest unoccupied molecular orbital (LUMO) features or lower the adhesion performance of the PPy homopolymer. Our single-molecule force microscopy measurement of PPyMAA reveals similar adhesion strength between polymer binder and anode surface when compared with conventional polymer such as homopolyacrylic acid (PAA), while being electronically conductive. The combined conductivity and adhesion afforded by the MAA and pyrene copolymer results in good cycling performance for the high-tap-density Si electrode.

  5. The electronic excited states of a model organic endoperoxide: A comparison of TD-DFT and ab initio methods

    NASA Astrophysics Data System (ADS)

    Corral, Inés; González, Leticia

    2007-10-01

    The vertical excited spectrum of a model endoperoxide (cyclohexadieneendoperoxide) has been calculated using time dependent density functional theory (TD-DFT), resolution of the identity second order approximate coupled-cluster theory (RI-CC2), multiconfigurational complete active space self consistent field (CASSCF) and second order multi-state perturbation theory (MS-CASPT2). All theoretical methods predict the charge transfer πOO∗→πCC∗, and the πOO∗→σOO∗ excitation to be the lowest absorbing excited states. CASSCF optimized geometries for these states provide some hints about the photodissociation mechanisms as well as the emission spectrum of the molecule.

  6. Ionic polymers as a new structural motif for high-energy-density materials.

    PubMed

    Bushuyev, Oleksandr S; Brown, Preston; Maiti, Amitesh; Gee, Richard H; Peterson, Geneva R; Weeks, Brandon L; Hope-Weeks, Louisa J

    2012-01-25

    Energetic materials have been used for nearly two centuries in military affairs and to cut labor costs and expedite laborious processes in mining, tunneling, construction, demolition, and agriculture, making a tremendous contribution to the world economy. Yet there has been little advancement in the development of altogether new energetic motifs despite long-standing research efforts to develop superior materials. We report the discovery of new energetic compounds of exceptionally high energy content and novel polymeric structure which avoid the use of lead and mercury salts common in conventional primary explosives. Laboratory tests indicate the remarkable performance of these Ni- and Co-based energetic materials, while DFT calculations indicate that these are possibly the most powerful metal-based energetic materials known to date, with heats of detonation comparable with those of the most powerful organic-based high explosives currently in use.

  7. Density functional theory study of phase stability and defect thermodynamics in iron-oxyhydroxide mineral materials

    NASA Astrophysics Data System (ADS)

    Pinney, Nathan Douglas

    Due to their high surface area and reactivity toward a variety of heavy metal and oxyanion species of environmental concern, Fe-(oxyhydr)oxide materials play an important role in the geochemical fate of natural and anthropogenic contaminants in soils, aquifers and surface water environments worldwide. In this research, ab initio simulations describe the bulk structure, magnetic properties, and relative phase stability of major Fe-(oxyhydr)oxide materials, including hematite, goethite, lepidocrocite, and ferrihydrite.These bulk models are employed in further studies of point defect and alloy/dopant thermodynamics in these materials, allowing construction of a phase stability model that better replicates the structure and composition of real materials. Li + adsorption at the predominant goethite (101) surface is simulated using ab initio methods, offering energetic and structural insight into the binding mechanisms of metal cations over a range of surface protonation conditions.

  8. Fabrication of Material and Devices for Very High Density Information Storage.

    DTIC Science & Technology

    1986-11-24

    other sources. The work on magnetic oxides was begun with the deposition of cobalt ferrite . X-ray Sdiffraction measurements indicate the material...of this research was a literature search for all available magnetic and magneto-optical data on oxides such as ferrites , magnetoplumbites...hexaferrites, spinels and garnets. After searching out materials exhibiting magnetic parameters favorable to magneto-optic recording, we selected Co- ferrite and

  9. Investigation of mud density and weighting materials effect on drilling fluid filter cake properties and formation damage

    NASA Astrophysics Data System (ADS)

    Fattah, K. A.; Lashin, A.

    2016-05-01

    Drilling fluid density/type is an important factor in drilling and production operations. Most of encountered problems during rotary drilling are related to drilling mud types and weights. This paper aims to investigate the effect of mud weight on filter cake properties and formation damage through two experimental approaches. In the first approach, seven water-based drilling fluid samples with same composition are prepared with different densities (9.0-12.0 lb/gal) and examined to select the optimum mud weight that has less damage. The second approach deals with investigating the possible effect of the different weighting materials (BaSO4 and CaCO3) on filter cake properties. High pressure/high temperature loss tests and Scanning Electron Microscopy (SEM) analyses were carried out on the filter cake (two selected samples). Data analysis has revealed that mud weigh of 9.5 lb/gal has the less reduction in permeability of ceramic disk, among the seven used mud densities. Above 10.5 ppg the effect of the mud weight density on formation damage is stabilized at constant value. Fluids of CaCO3-based weighting material, has less reduction in the porosity (9.14%) and permeability (25%) of the filter disk properties than the BaSO4-based fluid. The produced filter cake porosity increases (from 0.735 to 0.859) with decreasing of fluid density in case of drilling samples of different densities. The filtration loss tests indicated that CaCO3 filter cake porosity (0.52) is less than that of the BaSO4 weighted material (0.814). The thickness of the filter cake of the BaSO4-based fluid is large and can cause some problems. The SEM analysis shows that some major elements do occur on the tested samples (Ca, Al, Si, and Ba), with dominance of Ca on the expense of Ba for the CaCO3 fluid sample and vice versa. The less effect of 9.5 lb/gal mud sample is reflected in the well-produced inter-particle pore structure and relatively crystal size. A general recommendation is given to

  10. High-density polyethylene pipe: A new material for pass-by passive integrated transponder antennas

    USGS Publications Warehouse

    Kazyak, David C.; Zydlewski, Joseph

    2012-01-01

    Pass-by passive integrated transponder (PIT) antennas are widely used to study the movements of fish in streams. At many sites, stream conditions make it difficult to maintain antennas and obtain a continuous record of movement. We constructed pass-by PIT antennas by using high-density polyethylene (HDPE) and found them to be robust to high flows and winter ice flows. Costs for HDPE antennas were similar to those of traditional polyvinyl chloride (PVC) antennas, although construction was somewhat more complicated. At sites where PVC antennas are frequently damaged, HDPE is a durable and economical alternative for PIT antenna construction.

  11. High-Energy-Density LCA-Coupled Structural Energetic Materials for Counter WMD Applications

    DTIC Science & Technology

    2014-04-01

    morphology , etc.) of reactants. In the case of the equivolumetric Ta+Fe2O3 powder mixtures, pre-densification results in generating Fe2O3 as the more...published in the following papers. • N.N. Thadhani and J.K. Cochran, "Energetic Materials", DTRA Basic and Applied Research Program Newsletter , V2, N3, p

  12. High power density energy harvester with high permeability magnetic material embedded in a rotating wheel

    NASA Astrophysics Data System (ADS)

    Wang, Qi; Zhang, Yi; Sun, Nian X.; McDaniel, J. Gregory; Wang, Ming L.

    2012-04-01

    This work presents an alternative design of a rotating energy harvester, which possesses the capability of powering electronic sensors and wireless sensor networks within vehicle. This energy harvester design is based on magnetostatic coupling between a stationary circular-arc hard magnet array and rotating magnetic solenoids, which consists of a unique core with high permeability (μr>10,000) to significantly increase the output power density. A prototype of this rotating energy harvesting system has been fabricated and demonstrated on a rotating wheel at speeds from 10 to 60 miles/hour (mph). Test of the prototype equipped with energy storage circuit and wireless transmission board on actual vehicle has been carried out. Results of different rotating frequencies show average power densities from 1 to 5 W/cm3. A numerical and experimental study of powering a real-time wireless tire pressure monitoring system (TPMS) reveals that the energy harvester design generates constant and steady power sufficient for continuous operation of the TPMS.

  13. Free-space reflection method for measuring moisture content and bulk density of particulate materials at microwave frequency.

    PubMed

    Li, Chenxiao; Han, Bing; Zhang, Tao

    2015-03-01

    A measurement system based on free-space reflection method is designed for simultaneous and independent determination of moisture content and bulk density of particulate materials. The proposed system consists of microwave cavity oscillator, horn antenna, slide rail, sample holder, mixer, and digital meter. Sand and rice with different moisture contents and bulk densities are chosen as samples. Calibration models for moisture content and bulk density are proposed according to the measurement of the position of the minimum of the traveling-standing wave and the ratio of the maximum-to-minimum field strength of the traveling-standing wave at different temperatures. The moisture constant, ranging from 0% to 24.6%, is obtained with a coefficient of determination (R(2)) greater than 0.982 and a standard error of prediction (SEP) value of less than 0.695%. The bulk density, ranging from 0.501 g/cm(3) to 1.822 g/cm(3), is determined with a R(2) ≥ 0.961 and a SEP value ranging from 0.0144 g/cm(3) to 0.0382 g/cm(3) for different samples.

  14. Effects of a dielectric material in an ion source on the ion beam current density and ion beam energy

    SciTech Connect

    Fujiwara, Y. Sakakita, H.; Nakamiya, A.; Hirano, Y.; Kiyama, S.

    2016-02-15

    To understand a strong focusing phenomenon that occurs in a low-energy hydrogen ion beam, the electron temperature, the electron density, and the space potential in an ion source with cusped magnetic fields are measured before and after the transition to the focusing state using an electrostatic probe. The experimental results show that no significant changes are observed before or after the transition. However, we found unique phenomena that are characterized by the position of the electrostatic probe in the ion source chamber. Specifically, the extracted ion beam current density and energy are obviously enhanced in the case where the electrostatic probe, which is covered by a dielectric material, is placed close to an acceleration electrode.

  15. Organic Materials for Multiphoton Absorption: Time-Dependent Density Functional Theory Calculations

    DTIC Science & Technology

    2007-06-01

    In addition, the interest in recent years due to applications in application of quadratic response within TDDFT was photodynamic therapy[I’ 2 ...multiphoton microscopy3 1, investigated 2 ° , proven important for the accuracy of the photopolymerization 4 1, and optical storage[’]. At the results, as...characteristics of fluorene- were elucidated for meso-tetraaza substitutions and based materials were also recently explained[Z’ 2 3 ].’ tetrabenzo

  16. High-Pressure Preparation of High-Density Cu2ZnSnS4 Materials

    NASA Astrophysics Data System (ADS)

    Yi-Ming, Li; Li-Xia, Qiu; Zhan-Hui, Ding; Yong-Feng, Li; Bin, Yao; Zhen-Yu, Xiao; Pin-Wen, Zhu

    2016-07-01

    Not Available Supported by the National Natural Science Foundation of China under Grant Nos 10874178, 11074093, 61205038 and 11274135, the National Found for Fostering Talents of Basic Science under Grant No J1103202, the Ph.D. Programs Foundation of Ministry of Education of China under Grant No 20120061120011, the Open Project of State Key Laboratory of Superhard Materials of Jilin University, and the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry of Jilin University.

  17. Acoustic Metamaterials Through a Microfluidic, Bottom-up Approach: Toward Highly Attenuating, Negative Effective Density Materials

    DTIC Science & Technology

    2012-10-01

    material obtained through a microfluidic approach is shown on figure 1. In this approach, one can vary the average size and droplets volume fraction in the...AFRL-AFOSR-UK-TR-2012-0049 Acoustic metamaterials through a microfluidic , bottom-up approach: Toward highly attenuating, negative...2012 Final Report 26 Apr 2011 - 26 Sep 2012 Acoustic metamaterials through a microfluidic , bottom-up approach: Toward highly attenuating, negative

  18. Why do TD-DFT excitation energies of BODIPY/Aza-BODIPY families largely deviate from experiment? Answers from electron correlated and multireference methods.

    PubMed

    Momeni, Mohammad R; Brown, Alex

    2015-06-09

    The vertical excitation energies of 17 boron-dipyrromethene (BODIPY) core structures with a variety of substituents and ring sizes are benchmarked using time-dependent density functional theory (TD-DFT) with nine different functionals combined with the cc-pVTZ basis set. When compared to experimental measurements, all functionals provide mean absolute errors (mean AEs) greater than 0.3 eV, larger than the 0.1-0.3 eV differences typically expected from TD-DFT. Due to the high linear correlation of TD-DFT results with experiment, most functionals can be used to predict excitation energies if corrected empirically. Using the CAM-B3LYP functional, 0-0 transition energies are determined, and while the absolute difference is improved (mean AE = 0.478 eV compared to 0.579 eV), the correlation diminishes substantially (R(2) = 0.961 to 0.862). Two very recently introduced charge transfer (CT) indices, q(CT) and d(CT), and electron density difference (EDD) plots demonstrate that CT does not play a significant role for most of the BODIPYs examined and, thus, cannot be the source of error in TD-DFT. To assess TD-DFT methods, vertical excitation energies are determined utilizing TD-HF, configuration interaction CIS and CIS(D), equation of motion EOM-CCSD, SAC-CI, and Laplace-transform based local coupled-cluster singles and approximate doubles LCC2* methods. Moreover, multireference CASSCF and CASPT2 vertical excitation energies were also obtained for all species (except CASPT2 was not feasible for the four largest systems). The SAC-CI/cc-pVDZ, LCC2*/cc-pVDZ, and CASPT2/cc-pVDZ approaches are shown to have the smallest mean AEs of 0.154, 0.109, and 0.100 eV, respectively; the utility of the LCC2* approach is demonstrated for eight extended BODIPYs and aza-BODIPYs. We found that the problems with TD-DFT arise from difficulties in dealing with the differential electron correlation (as assessed by comparing CCS, CC2, LR-CCSD, CCSDR(T), and CCSDR(3) vertical excitation energies for

  19. Scalable real space pseudopotential-density functional codes for materials applications

    NASA Astrophysics Data System (ADS)

    Chelikowsky, James R.; Lena, Charles; Schofield, Grady; Saad, Yousef; Deslippe, Jack; Yang, Chao

    2015-03-01

    Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs and clusters with and without spin polarization. Fully self-consistent solutions have been routinely obtained for systems with thousands of atoms. However, there are still systems where quantum mechanical accuracy is desired, but scalability proves to be a hindrance, such as large biological molecules or complex interfaces. We will present an overview of our work on new algorithms, which offer improved scalability by implementing another layer of parallelism, and by optimizing communication and memory management. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

  20. Self-interaction-corrected local-spin-density calculations for rare earth materials

    SciTech Connect

    Svane, A.; Temmerman, W.M.; Szotek, Z.; Laegsgaard, J.; Winter, H.

    2000-04-20

    The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) approximation is discussed with emphasis on the ability to describe localized f-electron states in rare earth solids. Two methods for minimizing the SIC-LSD total energy functional are discussed, one using a unified Hamiltonian for all electron states, thus having the advantages of Bloch's theorem, the other one employing an iterative scheme in real space. Results for cerium and cerium compounds as well as other rare earths are presented. For the cerium compounds the onset of f-electron delocalization can be accurately described, including the intricate isostructural phase transitions in elemental cerium and CeP. In Pr and Sm the equilibrium lattice constant and zero temperature equation of state is greatly improved in comparison with the LSD results.

  1. New Density Functional Approach for Solid-Liquid-Vapor Transitions in Pure Materials

    NASA Astrophysics Data System (ADS)

    Kocher, Gabriel; Provatas, Nikolas

    2015-04-01

    A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most quantitative features to date in PFC modeling of pure substances, and full consistency with thermodynamics in pressure-volume-temperature space is demonstrated. A method to control either the volume or the pressure of the system is also introduced. Nonequilibrium simulations show that 2- and 3-phase growth of solid, vapor, and liquid can be achieved, while our formalism also allows for a full range of pressure-induced transformations. This model opens up a new window for the study of pressure driven interactions of condensed phases with vapor, an experimentally relevant paradigm previously missing from phase field crystal theories.

  2. Crystal structure of the high-energy-density material guanylurea dipicryl-amide.

    PubMed

    Deblitz, Raik; Hrib, Cristian G; Hilfert, Liane; Edelmann, Frank T

    2014-08-01

    The title compound, 1-carbamoylguanidinium bis-(2,4,6-tri-nitro-phen-yl)amide [H2NC(=O)NHC(NH2)2](+)[N{C6H2(NO2)3-2,4,6}2](-) (= guanylurea dipicryl-amide), was prepared as dark-red block-like crystals in 70% yield by salt-metathesis reaction between guanylurea sulfate and sodium dipicryl-amide. In the solid state, the new compound builds up an array of mutually linked guanylurea cations and dipicryl-amide anions. The crystal packing is dominated by an extensive network of N-H⋯O hydrogen bonds, resulting in a high density of 1.795 Mg m(-3), which makes the title compound a potential secondary explosive.

  3. Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI3

    DOE PAGES

    Ming, Wenmei; Shi, Hongliang; Du, Mao-Hua

    2016-01-01

    Here we report that many metal halides that contain cations with the ns2 electronic configuration have recently been discovered as high-performance optoelectronic materials. In particular, solar cells based on lead halide perovskites have shown great promise as evidenced by the rapid increase of the power conversion efficiency. In this paper, we show density functional theory calculations of electronic structure and dielectric and defect properties of CsGeI3 (a lead-free halide perovskite material). The potential of CsGeI3 as a solar cell material is assessed based on its intrinsic properties. We find anomalously large Born effective charges and a large static dielectric constantmore » dominated by lattice polarization, which should reduce carrier scattering, trapping, and recombination by screening charged defects and impurities. Defect calculations show that CsGeI3 is a p-type semiconductor and its hole density can be modified by varying the chemical potentials of the constituent elements. Despite the reduction of long-range Coulomb attraction by strong screening, the iodine vacancy in CsGeI3 is found to be a deep electron trap due to the short-range potential, i.e., strong Ge–Ge covalent bonding, which should limit electron transport efficiency in p-type CsGeI3. This is in contrast to the shallow iodine vacancies found in several Pb and Sn halide perovskites (e.g., CH3NH3PbI3, CH3NH3SnI3, and CsSnI3). The low-hole-density CsGeI3 may be a useful solar absorber material but the presence of the low-energy deep iodine vacancy may significantly reduce the open circuit voltage of the solar cell. Still, on the other hand, CsGeI3 may be used as an efficient hole transport material in solar cells due to its small hole effective mass, the absence of low-energy deep hole traps, and the favorable band offset with solar absorber materials such as dye molecules and CH3NH3PbI3.« less

  4. Elevated temperature annealing behaviors of bulk resistivity and space charge density (Neff) of neutron irradiated silicon detectors and materials

    NASA Astrophysics Data System (ADS)

    Z., Li

    1996-02-01

    The bulk resistivity of neutron irradiated detector grade silicon material has been measured under the condition of no or low electrical filed (electrical neutral bulk or ENB condition) after elevated temperature (T = 110°C) anneals (ETA). The ENB resistivity (ρ) for as-irradiated silicon material increases with neutron fluence at low fluences (Φn > 1013 n/cm2). The saturation of the ENB resistivity near the intrinsic value can be explained by the near perfect compensation of all neutron induced deep donors and acceptors in the ENB. After ETA, it has been observed that ρ increases with annealing time for silicon materials irradiated below the saturation and decreases with annealing time for those irradiated after saturation. For those irradiated near the saturation point, ρ increases with annealing time initially and decreases thereafter. This ETA behavior of ρ may be explained by the increase of net acceptor-like deep levels in silicon during the anneal, qualitatively consistent with the observed reverse annealing effect of the space charge density (Neff) in silicon detectors which is an increase of negative space charge density (acceptors) after long term room temperature (RTA) anneal and/or ETA. However, the amount of the increase of net hole concentration (p) of about 5 × 1011 cm-3, corresponding to 20 hours of ETA at 110°C for a fluence of 1.5 × 1014 n/cm2, is still much less than the corresponding increase of Neff of about 1.5 × 1013 cm-3. This suggests that while the ETA restores some of the free carrier concentration (namely holes), there is still a large degree of compensation. The space charge density is still dominated by the deep levels and Neff ≠ p.

  5. Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study.

    PubMed

    Katariya, Santosh; Rhyman, Lydia; Alswaidan, Ibrahim A; Ramasami, Ponnadurai; Sekar, Nagaiyan

    2017-01-31

    The electronic structures and spectroscopic properties of triphenylamine-based monostyryl and bis(styryl) dyes were studied using quantum chemical methods. The ground-state geometries of these dyes were optimized using the density functional theory (DFT) method. The lowest singlet excited state was optimized using time-dependent density functional theory (TD-DFT). The absorption was also calculated using the ground-state geometries. All the calculations were carried out in the gas phase and in solvent. The results indicate that the absorption maxima calculated using the TD-DFT are in good agreement with those obtained experimentally. These dyes possess a large second-order non-linear property and this is mainly due to the strong donor-π-acceptor conjugation which is attributed to the excited state intramolecular charge transfer (ICT). There is a relationship between the hardness and first hyperpolarizability and second hyperpolarizability of mono- and bis(styryl) dyes. The efficiency of the intersystem crossing process can be improved by reducing the energy gap between the singlet and triplet excited states.

  6. High power densities from high-temperature material interactions. [in thermionic energy conversion and metallic fluid heat pipes

    NASA Technical Reports Server (NTRS)

    Morris, J. F.

    1981-01-01

    Thermionic energy conversion (TEC) and metallic-fluid heat pipes (MFHPs), offering unique advantages in terrestrial and space energy processing by virtue of operating on working-fluid vaporization/condensation cycles that accept great thermal power densities at high temperatures, share complex materials problems. Simplified equations are presented that verify and solve such problems, suggesting the possibility of cost-effective applications in the near term for TEC and MFHP devices. Among the problems discussed are: the limitation of alkali-metal corrosion, protection against hot external gases, external and internal vaporization, interfacial reactions and diffusion, expansion coefficient matching, and creep deformation.

  7. Weight, Density and Matter: A Study of Elementary Children's Reasoning about Density with Concrete Materials and Computer Analogs. Technical Report 85-15.

    ERIC Educational Resources Information Center

    Smith, Carol

    Density is the first intensive physical quantity students encounter that can be understood in terms of an underlying model, the particulate theory of matter. Learning about density provides students with explanations for a range of phenomena such as sinking and floating, and changes of state. Teachers report, however, that density is a difficult…

  8. Effects of material composition on the ablation performance of low density elastomeric ablators

    NASA Technical Reports Server (NTRS)

    Tompkins, S. S.; Kabana, W. P.

    1973-01-01

    The ablation performance of materials composed of various concentrations of nylon, hollow silica spheres, hollow phenolic spheres, and four elastomeric resins was determined. Both blunt-body and flat-panel specimens were used, the cold-wall heating-rate ranges being 0.11 to 0.8 MW/sq m, respectively. The corresponding surface pressure ranges for these tests were 0.017 to 0.037 atmosphere and 0.004 to 0.005 atmosphere. Some of the results show that (1) the addition of nylon significantly improved the ablation performance, but the nylon was not compatible with one resin system; (2) panel and blunt-body specimen data do not show the same effect of phenolic sphere content on ablation effectiveness; and (3) there appears to be an optimum concentration of hollow silica spheres for good ablation performance. The composition of an efficient, nonproprietary ablator for lifting body application is identified and the ablation performance of this ablator is compared with the performance of three commercially available materials.

  9. A chemistry and material perspective on lithium redox flow batteries towards high-density electrical energy storage.

    PubMed

    Zhao, Yu; Ding, Yu; Li, Yutao; Peng, Lele; Byon, Hye Ryung; Goodenough, John B; Yu, Guihua

    2015-11-21

    Electrical energy storage system such as secondary batteries is the principle power source for portable electronics, electric vehicles and stationary energy storage. As an emerging battery technology, Li-redox flow batteries inherit the advantageous features of modular design of conventional redox flow batteries and high voltage and energy efficiency of Li-ion batteries, showing great promise as efficient electrical energy storage system in transportation, commercial, and residential applications. The chemistry of lithium redox flow batteries with aqueous or non-aqueous electrolyte enables widened electrochemical potential window thus may provide much greater energy density and efficiency than conventional redox flow batteries based on proton chemistry. This Review summarizes the design rationale, fundamentals and characterization of Li-redox flow batteries from a chemistry and material perspective, with particular emphasis on the new chemistries and materials. The latest advances and associated challenges/opportunities are comprehensively discussed.

  10. Scalable real space pseudopotential density functional codes for materials in the exascale regime

    NASA Astrophysics Data System (ADS)

    Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack

    Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

  11. Coexistence of superconductivity and charge-density wave in the quasi-one-dimensional material HfTe3

    PubMed Central

    Denholme, Saleem J.; Yukawa, Akinori; Tsumura, Kohei; Nagao, Masanori; Tamura, Ryuji; Watauchi, Satoshi; Tanaka, Isao; Takayanagi, Hideaki; Miyakawa, Nobuaki

    2017-01-01

    We present the first experimental evidence for metallicity, superconductivity (SC) and the co-existence of charge density waves (CDW) in the quasi-one-dimensional material HfTe3. The existence of such phenomena is a typical characteristic of the transition metal chalcogenides however, without the application of hydrostatic pressure/chemical doping, it is rare for a material to exhibit the co-existence of both states. Materials such as HfTe3 can therefore provide us with a unique insight into the relationship between these multiple ordered states. By improving on the original synthesis conditions, we have successfully synthesised single phase HfTe3 and confirmed the resultant structure by performing Rietveld refinement. Using low temperature resistivity measurements, we provide the first experimental evidence of SC at ~1.4 K as well as a resistive anomaly indicative of a CDW formation at ~82 K. By the application of hydrostatic-pressure, the resistivity anomaly shifts to higher temperature. The results show that HfTe3 is a promising new material to help study the relationship between SC and CDW. PMID:28338062

  12. 10B areal density: A novel approach for design and fabrication of B4C/6061Al neutron absorbing materials

    NASA Astrophysics Data System (ADS)

    Li, Yuli; Wang, Wenxian; Zhou, Jun; Chen, Hongsheng; Zhang, Peng

    2017-04-01

    In this paper, a novel approach to evaluate the neutron shielding performance of a boron-containing neutron absorbing material was proposed for the first time through the establishment of a direct relationship between 10B areal density (10BAD) of the material and its neutron absorption ratio. It is found when the 10BAD of a material is greater than 0.034 g/cm2, the material will achieve a good neutron shielding performance. Based on this proposed approach, B4C/6061Al composite plates with different B4C content (10 wt%, 20 wt%, 30 wt%) were successfully fabricated using vacuum hot pressing followed by hot-extrusion. The characteristics of the B4C/Al interface were studied in details using transmission electron microscopy (TEM), and the effects of B4C particle content on microstructure and mechanical properties of the Al matrix were investigated. Through current studies, B4C/6061Al composite plates possessing good neutron shielding performance and tensile strength are found to be able to be fabricated using either 20 wt% of B4C content with a plate thickness of 4.5 mm or 30 wt% B4C content with a plate thickness of 3 mm.

  13. [Co/Ni]-CoFeB hybrid free layer stack materials for high density magnetic random access memory applications

    NASA Astrophysics Data System (ADS)

    Liu, E.; Swerts, J.; Couet, S.; Mertens, S.; Tomczak, Y.; Lin, T.; Spampinato, V.; Franquet, A.; Van Elshocht, S.; Kar, G.; Furnemont, A.; De Boeck, J.

    2016-03-01

    Alternative free layer materials with high perpendicular anisotropy are researched to provide spin-transfer-torque magnetic random access memory stacks' sufficient thermal stability at critical dimensions of 20 nm and below. We demonstrate a high tunnel magetoresistance (TMR) MgO-based magnetic tunnel junction stack with a hybrid free layer design made of a [Co/Ni] multilayer and CoFeB. The seed material on which the [Co/Ni] multilayer is deposited determines its switching characteristics. When deposited on a Pt seed layer, soft magnetic switching behavior with high squareness is obtained. When deposited on a NiCr seed, the perpendicular anisotropy remains high, but the squareness is low and coercivity exceeds 1000 Oe. Interdiffusion of the seed material with the [Co/Ni] multilayers is found to be responsible for the different switching characteristics. In optimized stacks, a TMR of 165% and low resistance-area (RA) product of 7.0 Ω μm2 are attained for free layers with an effective perpendicular magnetic anisotropy energy of 1.25 erg/cm2, which suggests that the hybrid free layer materials may be a viable candidate for high density magnetic random access memory applications.

  14. Molecular Design and Property Prediction for a Series of Novel Dicyclic Cyclotrimethylene Trinitramines (RDX) Derivatized as High Energy Density Materials.

    PubMed

    Shen, Cheng; Wang, Pengcheng; Lu, Ming

    2015-07-23

    Quantum chemistry calculations and thermodynamics methods were carried out to screen out novel high energy density materials (HEDMs) from several new derivatives with dicyclic structures of Cyclotrimethylene trinitramine (RDX). Their volumes, densities, heats of formation, detonation properties and impact sensitivities have been calculated with thermodynamics methods under DFT B3LYP 6-31++g (d, p) level and all of these compounds exhibit good performance as HEDMs. Especially, R4 has given outstanding values as a potential HEDM. Its crystal density (2.07 g/cm(3)), heat of detonation (1.67 kJ/g), detonation velocity (10051m/s), and detonation pressure (48.5 GPa) are even higher than those of CL-20 while its impact sensitivity (h50, 16 cm) remains a relative safety value. The results indicate that the derivative work in common explosives is a good strategy which can design novel HEDMs with high energetic properties and low sensitivity. And furthermore, some mature processes can be used to synthesize them.

  15. Three-dimensional visualization of electron- and nuclear-density distributions in inorganic materials by MEM-based technology

    NASA Astrophysics Data System (ADS)

    Izumi, F.; Momma, K.

    2011-03-01

    The analysis of observed structure factors estimated after Rietveld analysis by the maximum-entropy method (MEM) gives electron or nuclear densities in the unit cell. The resultant densities are, more or less, biased toward a structural model in the Rietveld analysis. To overcome such a problem, we devised a sophisticated technique named MEM-based pattern fitting (MPF). For this purpose, a pattern-fitting system, RIETAN-FP, and a MEM analysis programs, PRIMA or its successor called Dysnomia, were virtually integrated into a structure-refinement system, whereby the pattern calculated from structure factors obtained by MEM is fit to the whole observed pattern. The resulting observed structure factors are analyzed again by MEM. In this way, whole-pattern fitting and MEM analysis are alternately repeated until R factors in the former no longer decrease. MPF virtually represents the crystal structure by electron or nuclear densities. MPF is, therefore, very effective in visualizing positional, occupational, and orientational disorder, chemical bonding, and anharmonic thermal motion. New programs, MPF_multi and VESTA 3, used in MPF are briefly introduced, and two representative applications of MPF to inorganic materials containing highly disordered chemical species are demonstrated.

  16. Quantification of material nonlinearity in relation to microdamage density using nonlinear reverberation spectroscopy: Experimental and theoretical study.

    PubMed

    Van Den Abeele, K; Le Bas, P Y; Van Damme, B; Katkowski, Tomasz

    2009-09-01

    High amplitude vibrations induce amplitude dependence of the characteristic resonance parameters (i.e., resonance frequency and damping factor) in materials with microscopic damage features as a result of the nonlinear constitutive relation at the damage location. This paper displays and quantifies results of the nonlinear resonance technique, both in time (signal reverberation) and in frequency (sweep) domains, as a function of sample crack density. The reverberation spectroscopy technique is applied to carbon fiber reinforced plastic (CFRP) composites exposed to increasing thermal loading. Considerable gain in sensitivity and consistent interpretation of the results for nonlinear signatures in comparison with the linear characteristics are obtained. The amount of induced damage is quantified by analyzing light optical microscopy images of several cross-sections of the CFRP samples using histogram equalization and grayscale thresholding. The obtained measure of crack density is compared to the global macroscopic nonlinearity of the sample and explicitly confirms that the increase in nonlinearity is linked to an increased network of cracks. A change from 1% to 3% in crack density corresponds to a tenfold increase in the signature of nonlinearity. Numerical simulations based on a uniform distribution of a hysteretic nonlinear constitutive relation within the sample support the results.

  17. Reproducibility for linear and nonlinear micro-finite element simulations with density derived material properties of the human radius.

    PubMed

    Christen, David; Zwahlen, Alexander; Müller, Ralph

    2014-01-01

    Finite element (FE) simulations based on high-resolution peripheral quantitative computed-tomography (HRpQCT) measurements provide an elegant and direct way to estimate bone strength. Parallel solvers for nonlinear FE simulations allow the assessment not only of the initial linear elastic behavior of the bone but also materially and geometrically nonlinear effects. The reproducibility of HRpQCT measurements, as well as their analysis of microarchitecture using linear-elastic FE simulations with a homogeneous elastic modulus has been investigated before. However, it is not clear to which extent density-derived and nonlinear FE simulations are reproducible. In this study, we introduced new mechanical indices derived from nonlinear FE simulations that describe the onset of yielding and the behavior at maximal load. Using 14 embalmed forearms that were imaged three times, we found that in general the in vitro reproducibility of the nonlinear FE simulations is as good as the reproducibility of linear FE. For the nonlinear simulations precision errors (PEs) ranged between 0.4 and 3.2% and intraclass correlation coefficients were above 0.9. In conclusion, nonlinear FE simulations with density derived material properties contain important additional information that is independent from the results of the linear simulations.

  18. Constitutive expression of tdTomato protein as a cytotoxicity and proliferation marker for space radiation biology

    NASA Astrophysics Data System (ADS)

    Chishti, Arif A.; Hellweg, Christine E.; Berger, Thomas; Baumstark-Khan, Christa; Feles, Sebastian; Kätzel, Thorben; Reitz, Günther

    2015-01-01

    The radiation risk assessment for long-term space missions requires knowledge on the biological effectiveness of different space radiation components, e.g. heavy ions, on the interaction of radiation and other space environmental factors such as microgravity, and on the physical and biological dose distribution in the human body. Space experiments and ground-based experiments at heavy ion accelerators require fast and reliable test systems with an easy readout for different endpoints. In order to determine the effect of different radiation qualities on cellular proliferation and the biological depth dose distribution after heavy ion exposure, a stable human cell line expressing a novel fluorescent protein was established and characterized. tdTomato, a red fluorescent protein of the new generation with fast maturation and high fluorescence intensity, was selected as reporter of cell proliferation. Human embryonic kidney (HEK/293) cells were stably transfected with a plasmid encoding tdTomato under the control of the constitutively active cytomegalovirus (CMV) promoter (ptdTomato-N1). The stably transfected cell line was named HEK-ptdTomato-N1 8. This cytotoxicity biosensor was tested by ionizing radiation (X-rays and accelerated heavy ions) exposure. As biological endpoints, the proliferation kinetics and the cell density reached 100 h after irradiation reflected by constitutive expression of the tdTomato were investigated. Both were reduced dose-dependently after radiation exposure. Finally, the cell line was used for biological weighting of heavy ions of different linear energy transfer (LET) as space-relevant radiation quality. The relative biological effectiveness of accelerated heavy ions in reducing cellular proliferation peaked at an LET of 91 keV/μm. The results of this study demonstrate that the HEK-ptdTomato-N1 reporter cell line can be used as a fast and reliable biosensor system for detection of cytotoxic damage caused by ionizing radiation.

  19. Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate

    NASA Astrophysics Data System (ADS)

    Ayyappan, S.; Sundaraganesan, N.; Aroulmoji, V.; Murano, E.; Sebastian, S.

    2010-09-01

    The FT-IR and FT-Raman spectral studies of the Methotrexate (MTX) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of MTX have been investigated with the help of B3LYP density functional theory (DFT) using 6-31G(d) as basis set. Detailed analysis of the vibrational spectra has been made with the aid of theoretically predicted vibrational frequencies. The vibrational analysis confirms the differently acting ring modes, steric repulsion, conjugation and back-donation. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complement with the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Good correlations between the experimental 1H and 13C NMR chemical shifts in DMSO solution and calculated GIAO shielding tensors were found.

  20. Tomography of atomic number and density of materials using dual-energy imaging and the Alvarez and Macovski attenuation model

    NASA Astrophysics Data System (ADS)

    Paziresh, M.; Kingston, A. M.; Latham, S. J.; Fullagar, W. K.; Myers, G. M.

    2016-06-01

    Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073-2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127-135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260-1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and

  1. Relationship between anode material, supporting electrolyte and current density during electrochemical degradation of organic compounds in water.

    PubMed

    Guzmán-Duque, Fernando L; Palma-Goyes, Ricardo E; González, Ignacio; Peñuela, Gustavo; Torres-Palma, Ricardo A

    2014-08-15

    Taking crystal violet (CV) dye as pollutant model, the electrode, electrolyte and current density (i) relationship for electro-degrading organic molecules is discussed. Boron-doped diamond (BDD) or Iridium dioxide (IrO2) used as anode materials were tested with Na2SO4 or NaCl as electrolytes. CV degradation and generated oxidants showed that degradation pathways and efficiency are strongly linked to the current density-electrode-electrolyte interaction. With BDD, the degradation pathway depends on i: If idensity (i(lim)), CV is mainly degraded by OH radicals, whereas if i>i(lim), generated oxidants play a major role in the CV elimination. When IrO2 was used, CV removal was not dependent on i, but on the electrolyte. Pollutant degradation in Na2SO4 on IrO2 seems to occur via IrO3; however, in the presence of NaCl, degradation was dependent on the chlorinated oxidative species generated. In terms of efficiency, the Na2SO4 electrolyte showed better results than NaCl when BDD anodes were employed. On the contrary, NaCl was superior when combined with IrO2. Thus, the IrO2/Cl(-) and BDD/SO4(2-) systems were better at removing the pollutant, being the former the most effective. On the other hand, pollutant degradation with the BDD/SO4(2-) and IrO2/Cl(-) systems is favored at low and high current densities, respectively.

  2. Hydrogen and related materials at high density: Physics, chemistry and planetary implications

    NASA Technical Reports Server (NTRS)

    Hemley, R. J.; Mao, H. K.; Duffy, T. S.; Goncharov, A.; Vos, W.; Zha, C. S.; Eggert, J. H.; Li, M.; Hanfland, M.

    1994-01-01

    Recent studies of low-Z molecular materials including hydrogen to multimegabar pressures (less than 300 GPa) have uncovered a range of phenomena relevant to understanding the nature of the interiors of the outer planets and their satellites. Synchrotron x ray diffraction measurements (to 42 GPa) have been used to determine the crystal structure of the solid (hexagonal-close packed) and equation of state. Sound velocities in fluid and solid hydrogen (to 24 GPa) have been inverted to obtain elastic constants and aggregate bulk and shear moduli. In addition, an improved intermolecular potential has been determined which fits both static and shock-wave data. Use of the new potential for the molecular envelope of Jupiter suggests the need for major revisions of existing Jovian models or a reanalysis of reported free oscillations for the planet. Studies at higher pressures (greater than 100 GPa) reveal a sequence of pressure-induced symmetry-breaking transitions in molecular hydrogen, giving rise to three high-pressure phases (1, 2, and 3). Phase 1 is the rotationally disordered hcp phase which persists from low pressure to well above 100 GPa at high temperature (e.g., 300 K). Phase 2 is a low-temperature, high-pressure phase (transition at 100 GPa and 77 K in H2) with spectral features indicative of partial rotational ordering and crystallographic distortion. The transition to Phase 3 at 150 GPa is accompanied by a weakening of the molecular bond, gradual changes in orientational ordering, strong enhancement of the infrared intramolecular vibrational absorption, and strong intermolecular interactions similar to those of ambient-pressure network solids. Studies of the phase diagram reveal a triple point near 130 K and 160 GPa. Higher pressure measurements of vibrational spectra place a lower bound of approximately 250 GPa on the predicted transition pressure for dissociation of molecular hydrogen to form a monatomic metal.

  3. Nonaqueous lithium-ion capacitors with high energy densities using trigol-reduced graphene oxide nanosheets as cathode-active material.

    PubMed

    Aravindan, Vanchiappan; Mhamane, Dattakumar; Ling, Wong Chui; Ogale, Satishchandra; Madhavi, Srinivasan

    2013-12-01

    One HEC of a material: The use of trigol-reduced graphene oxide nanosheets as cathode material in hybrid lithium-ion electrochemical capacitors (Li-HECs) results in an energy density of 45 Wh kg(-1) ; much enhanced when compared to similar devices. The mass loading of the active materials is optimized, and the devices show good cycling performance. Li-HECs employing these materials outperform other supercapacitors, making them attractive for use in power sources.

  4. 75 FR 47893 - Proposed Collection; Comment Request for REG-111583-07, (T.D. 9405) (Final)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-08-09

    ... Internal Revenue Service Proposed Collection; Comment Request for REG-111583-07, (T.D. 9405) (Final) AGENCY... regulations (REG-111583-07) (T.D. 9405), Employment Tax Adjustments. DATES: Written comments should be...: 1545-2097. Form Number: REG-111583-07 (T.D. 9405) (final). Abstract: This document contains...

  5. Nano-sized structured layered positive electrode materials to enable high energy density and high rate capability lithium batteries

    DOEpatents

    Deng, Haixia; Belharouak, Ilias; Amine, Khalil

    2012-10-02

    Nano-sized structured dense and spherical layered positive active materials provide high energy density and high rate capability electrodes in lithium-ion batteries. Such materials are spherical second particles made from agglomerated primary particles that are Li.sub.1+.alpha.(Ni.sub.xCo.sub.yMn.sub.z).sub.1-tM.sub.tO.sub.2-dR.sub.d- , where M is selected from can be Al, Mg, Fe, Cu, Zn, Cr, Ag, Ca, Na, K, In, Ga, Ge, V, Mo, Nb, Si, Ti, Zr, or a mixture of any two or more thereof, R is selected from F, Cl, Br, I, H, S, N, or a mixture of any two or more thereof, and 0.ltoreq..alpha..ltoreq.0.50; 0materials and their use in electrochemical devices are also described.

  6. Time-dependent density-functional tight-binding method with the third-order expansion of electron density

    SciTech Connect

    Nishimoto, Yoshio

    2015-09-07

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

  7. Modeling the Photochromism of S-Doped Sodalites Using DFT, TD-DFT, and SAC-CI Methods.

    PubMed

    Curutchet, Antton; Le Bahers, Tangui

    2017-01-03

    S-doped sodalite minerals of the Na8Al6Si6O24(Cl,S)2 formula, also known as hackmanites, are computationally investigated for the first time, in order to understand their photochromic properties. With combined periodic boundary conditions and embedded cluster-type approaches, this paper brings a theoretical overview of the photochromism mechanism, also called tenebrescence in geology. Time-dependent density functional theory (TD-DFT) calculations of sodalite systems containing electrons trapped in Cl vacancies showed an absorption spectrum and a simulated color in agreement with experiment. This modeling highlights the huge effect of the F center's environment such as the direct contribution of the β cage on the trapped electron and a strong vibronic coupling of the absorption spectrum. TD-DFT and post-Hartree-Fock (SAC-CI) calculations were also operated on S2(2-)-containing systems in order to determine the exact mechanism of coloration and discoloration, supporting that the key step is a direct through-space charge transfer between the S2(2-) ion and a Cl vacancy. The geometry modification induced by this charge transfer leads to a large electronic reorganization stabilizing the F center, thus explaining the high stability of the colored state of the mineral.

  8. Photoexcited Nuclear Dynamics with Ab Initio Electronic Structure Theory: Is TD-DFT Ready For the Challenge?

    NASA Astrophysics Data System (ADS)

    Subotnik, Joseph

    In this talk, I will give a broad overview of our work in nonadiabatic dynamics, i.e. the dynamics of strongly coupled nuclear-electronic motion whereby the relaxation of a photo-excited electron leads to the heating up of phonons. I will briefly discuss how to model such nuclear motion beyond mean field theory. Armed with the proper framework, I will then focus on how to calculate one flavor of electron-phonon couplings, known as derivative couplings in the chemical literature. Derivative couplings are the matrix elements that couple adiabatic electronic states within the Born-Oppenheimer treatment, and I will show that these matrix elements show spurious poles using formal (frequency-independent) time-dependent density functional theory. To correct this TD-DFT failure, a simple approximation will be proposed and evaluated. Finally, time permitting, I will show some ab initio calculations whereby one can use TD-DFT derivative couplings to study electronic relaxation through a conical intersection.

  9. Earliest humans in Europe: The age of TD6 Gran Dolina, Atapuerca, Spain

    USGS Publications Warehouse

    Falgueres, Christophe; Bahain, J.-J.; Yokoyama, Y.; Arsuaga, J.L.; Bermudez de Castro, Jose Maria; Carbonell, E.; Bischoff, J.L.; Dolo, J.-M.

    1999-01-01

    Hominid remains found in 1994 from the stratified Gran Dolina karst-filling at the Atapuerca site in NE Spain were dated to somewhat greater than 780 ka based on palaeomagnetic measurements, making these the oldest known hominids in Europe (sensu stricto). We report new ESR and U-series results on teeth from four levels of the Gran Dolina deposit which confirm the palaeomagnetic evidence, and indicate that TD6 (from which the human remains have been recovered) dates to the end of the Early Pleistocene. The results for the other levels are consistent with estimates based mainly on microfaunal evidence, and suggest that TD8, TD10 and TD11 date to the Middle Pleistocene. (C) 1999 Academic Press.

  10. SSCC TD: A Serial and Simultaneous Configural-Cue Compound Stimuli Representation for Temporal Difference Learning

    PubMed Central

    Mondragón, Esther; Gray, Jonathan; Alonso, Eduardo; Bonardi, Charlotte; Jennings, Dómhnall J.

    2014-01-01

    This paper presents a novel representational framework for the Temporal Difference (TD) model of learning, which allows the computation of configural stimuli – cumulative compounds of stimuli that generate perceptual emergents known as configural cues. This Simultaneous and Serial Configural-cue Compound Stimuli Temporal Difference model (SSCC TD) can model both simultaneous and serial stimulus compounds, as well as compounds including the experimental context. This modification significantly broadens the range of phenomena which the TD paradigm can explain, and allows it to predict phenomena which traditional TD solutions cannot, particularly effects that depend on compound stimuli functioning as a whole, such as pattern learning and serial structural discriminations, and context-related effects. PMID:25054799

  11. Phantom-less bone mineral density (BMD) measurement using dual energy computed tomography-based 3-material decomposition

    NASA Astrophysics Data System (ADS)

    Hofmann, Philipp; Sedlmair, Martin; Krauss, Bernhard; Wichmann, Julian L.; Bauer, Ralf W.; Flohr, Thomas G.; Mahnken, Andreas H.

    2016-03-01

    Osteoporosis is a degenerative bone disease usually diagnosed at the manifestation of fragility fractures, which severely endanger the health of especially the elderly. To ensure timely therapeutic countermeasures, noninvasive and widely applicable diagnostic methods are required. Currently the primary quantifiable indicator for bone stability, bone mineral density (BMD), is obtained either by DEXA (Dual-energy X-ray absorptiometry) or qCT (quantitative CT). Both have respective advantages and disadvantages, with DEXA being considered as gold standard. For timely diagnosis of osteoporosis, another CT-based method is presented. A Dual Energy CT reconstruction workflow is being developed to evaluate BMD by evaluating lumbar spine (L1-L4) DE-CT images. The workflow is ROI-based and automated for practical use. A dual energy 3-material decomposition algorithm is used to differentiate bone from soft tissue and fat attenuation. The algorithm uses material attenuation coefficients on different beam energy levels. The bone fraction of the three different tissues is used to calculate the amount of hydroxylapatite in the trabecular bone of the corpus vertebrae inside a predefined ROI. Calibrations have been performed to obtain volumetric bone mineral density (vBMD) without having to add a calibration phantom or to use special scan protocols or hardware. Accuracy and precision are dependent on image noise and comparable to qCT images. Clinical indications are in accordance with the DEXA gold standard. The decomposition-based workflow shows bone degradation effects normally not visible on standard CT images which would induce errors in normal qCT results.

  12. See Also:Mechanics of Cohesive-frictional MaterialsCopyright © 2004 John Wiley & Sons, Ltd.Get Sample Copy

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  1. Multiplicity Reactivation of 5-Iodouracil-Substituted, Nonviable Bacteriophage T4td8

    PubMed Central

    Byrd, Daniel M.; Prusoff, William H.

    1975-01-01

    Nonviable, 5-iodouracil (IUra)-substituted bacteriophage T4td8 can be multiplicity reactivated. The data indicate that two nonviable, IUra-substituted T4td8 phage can complement each other intracellularly to produce viable progeny. Phage particles in lysates of T4td8-infected Escherichia coli BT−, prepared in the presence of varying mole fractions of IUra plus thymine, were examined by infecting with low and high dilutions of lysate. The yields of multiplicity reactivable particles were identical, regardless of the mole fractions of IUra present in the growth media. However, the yields of viable phage, measured at low multiplicities of infection, decreased with increasing mole fraction of IUra. The results are consistent with the hypothesis that the lethal effect of IUra is a consequence of its incorporation into DNA. Further, the IUra-induced lesion cannot involve genetic damage that shuts off expression at a single region of the genome. PMID:1108777

  2. Profitability and risk assessment of T&D capital expansion plans

    SciTech Connect

    Bustard, J.; Clauhs, B.; Price, S.

    1995-12-01

    Financial risk and profitability of T&D plans are becoming more important in the emerging competitive utility environment. The incentive structure is changing, and utilities will have to focus on profitability rather than on relying on the guaranteed rate of return. As changes begin to occur, the traditional T&D planning processes will also change, and more adaptive, less risky capital investments such as mobile and modular transformers will be used with increasing frequency. Financial risk of T&D investments can be reduced by implementing incremental investment plans instead of traditional large investments. Since load growth is uncertain, modular investments have additional value due to increased flexibility. This additional value comes from the ability to match the capacity of the system more closely to different load growth outcomes.

  3. Incorporating the Havriliak-Negami dielectric model in the FD-TD method

    NASA Astrophysics Data System (ADS)

    Causley, Matthew F.; Petropoulos, Peter G.; Jiang, Shidong

    2011-05-01

    We derive and analyze an efficient algorithm to incorporate the anomalously dispersive Havriliak-Negami dielectric model of induced polarization in the Finite-difference time-domain (FD-TD) method. Our algorithm implements this dielectric model, which in the time-domain involves fractional derivatives and fractional differential operators, with a preset error over the desired computational time interval [0, Tcomp] and correctly takes into account the singularity at t = 0 + of the corresponding time-domain dielectric susceptibility. The overall algorithm is shown to be second-order accurate in space and time, and to obey the standard FD-TD stability condition. Numerical experiments confirm our analysis.

  4. Bacterial-cellulose-derived carbon nanofiber@MnO₂ and nitrogen-doped carbon nanofiber electrode materials: an asymmetric supercapacitor with high energy and power density.

    PubMed

    Chen, Li-Feng; Huang, Zhi-Hong; Liang, Hai-Wei; Guan, Qing-Fang; Yu, Shu-Hong

    2013-09-14

    A new kind of high-performance asymmetric supercapacitor is designed with pyrolyzed bacterial cellulose (p-BC)-coated MnO₂ as a positive electrode material and nitrogen-doped p-BC as a negative electrode material via an easy, efficient, large-scale, and green fabrication approach. The optimal asymmetric device possesses an excellent supercapacitive behavior with quite high energy and power density.

  5. Calibrating Reaction Enthalpies: Use of Density Functional Theory and the Correlation Consistent Composite Approach in the Design of Photochromic Materials.

    PubMed

    Letterman, Roger G; DeYonker, Nathan J; Burkey, Theodore J; Webster, Charles Edwin

    2016-12-22

    Acquisition of highly accurate energetic data for chromium-containing molecules and various chromium carbonyl complexes is a major step toward calibrating bond energies and thermal isomerization energies from mechanisms for Cr-centered photochromic materials being developed in our laboratories. The performance of six density functionals in conjunction with seven basis sets, utilizing Gaussian-type orbitals, has been evaluated for the calculation of gas-phase enthalpies of formation and enthalpies of reaction at 298.15 K on various chromium-containing systems. Nineteen molecules were examined: Cr(CO)6, Cr(CO)5, Cr(CO)5(C2H4), Cr(CO)5(C2ClH3), Cr(CO)5(cis-(C2Cl2H2)), Cr(CO)5(gem-(C2Cl2H2)), Cr(CO)5(trans-(C2Cl2H2)), Cr(CO)5(C2Cl3H), Cr(CO)5(C2Cl4), CrO2, CrF2, CrCl2, CrCl4, CrBr2, CrBr4, CrOCl2, CrO2Cl2, CrOF2, and CrO2F2. The performance of 69 density functionals in conjunction with a single basis set utilizing Slater-type orbitals (STO) and a zeroth-order relativistic approximation was also evaluated for the same test set. Values derived from density functional theory were compared to experimental values where available, or values derived from the correlation consistent composite approach (ccCA). When all reactions were considered, the functionals that exhibited the smallest mean absolute deviations (MADs, in kcal mol(-1)) from ccCA-derived values were B97-1 (6.9), VS98 (9.0), and KCIS (9.4) in conjunction with quadruple-ζ STO basis sets and B97-1 (9.3) in conjunction with cc-pVTZ basis sets. When considering only the set of gas-phase reaction enthalpies (ΔrH°gas), the functional that exhibited the smallest MADs from ccCA-derived values were B97-1 in conjunction with cc-pVTZ basis sets (9.1) and PBEPBE in conjunction with polarized valence triple-ζ basis set/effective core potential combination for Cr and augmented and multiple polarized triple-ζ Pople style basis sets (9.5). Also of interest, certainly because of known cancellation of errors, PBEPBE with the

  6. Identification of Catalysts and Materials for a High-Energy Density Biochemical Fuel Cell: Cooperative Research and Development Final Report, CRADA Number CRD-09-345

    SciTech Connect

    Ghirardi, M.; Svedruzic, D.

    2013-07-01

    The proposed research attempted to identify novel biochemical catalysts, catalyst support materials, high-efficiency electron transfer agents between catalyst active sites and electrodes, and solid-phase electrolytes in order to maximize the current density of biochemical fuel cells that utilize various alcohols as substrates.

  7. Nitrogen-doped carbon spheres: A new high-energy-density and long-life pseudo-capacitive electrode material for electrochemical flow capacitor.

    PubMed

    Hou, Shujin; Wang, Miao; Xu, Xingtao; Li, Yandong; Li, Yanjiang; Lu, Ting; Pan, Likun

    2017-04-01

    One of the most challenging issues in developing electrochemical flow capacitor (EFC) technology is the design and synthesis of active electrode materials with high energy density and long cycle life. However, in practical cases, the energy density and cycle ability obtained currently cannot meet the practical need. In this work, we propose a new active material, nitrogen-doped carbon spheres (NCSs), as flowable electrodes for EFC application. The NCSs were prepared via one-pot hydrothermal synthesis in the presence of resorcinol/formaldehyde as carbon precursors and melamine as nitrogen precursor, followed by carbonization in nitrogen flow at various temperatures. The results of EFC experiments demonstrate that NCSs obtained at 800°C exhibit a high energy density of 13.5Whkg(-1) and an excellent cycle ability, indicating the superiority of NCSs for EFC application.

  8. Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT

    NASA Astrophysics Data System (ADS)

    Azarias, Cloé; Duchemin, Ivan; Blase, Xavier; Jacquemin, Denis

    2017-01-01

    We present a theoretical investigation of the excited-state properties of a large series of structurally diverse arylcarbonium derivatives that are known to be challenging for theoretical models. More specifically, we compare the pros and cons of TD-DFT (TD-M06-2X), ADC(2), and BSE/GW approaches for a large panel of compounds, using two different solvent models. Both 0-0 and vertical transition energies are considered and compared to the experimental values. All approaches reasonably reproduce the auxochromic and acidochromic shifts, although in most cases both TD-DFT and BSE/GW return larger correlation with experimental values than ADC(2) for these shifts. In contrast, the absolute transition energies obtained with ADC(2) tend to be closer to the measurements, TD-DFT using the M06-2X functional largely overestimating the experimental references (by ca. 0.5 eV), and BSE/GW providing intermediate values. In addition, we show that the selected solvent model has a significant impact on the results, the corrected linear-response approach providing larger transition energies than its linear-response counterpart.

  9. State-of-technology for joining TD-NiCr sheet.

    NASA Technical Reports Server (NTRS)

    Holko, K. H.; Moore, T. J.; Gyorgak, C. A.

    1972-01-01

    At the current state-of-technology there are many joining processes that can be used to make sound welds in TD-NiCr sheet. Some of these that are described in this report are electron beam welding (EBW), gas-tungsten arc welding (GTAW), diffusion welding (DFW), resistance spot welding (RSW), resistance seam welding (RSEW), and brazing. Roll welding (RW) and explosion welding (EXW) have not been developed to the point where they can be used to make sound welds in TD-NiCr. Joining work that has previously been done on TD-NiCr by various organizations, both privately supported and under Air Force and NASA contracts, is described in this summary. Current work is also described that is being done at General Dynamics/Convair (under NASA contract) and at NASA/Lewis to develop and evaluate DFW, RSW, RSEW, and brazing. Preliminary comparisons of joining processes are made for typical applications. A brief description of the manufacture of TD-NiCr sheet by a recently standardized process (under NASA contract) also is given.

  10. Characterization of Yuhushiella sp. TD-032 from the Thar Desert and its antimicrobial activity

    PubMed Central

    Ibeyaima, A.; Rana, Jyoti; Dwivedi, Anuj; Gupta, Sanjay; Sharma, Sanjeev K.; Saini, Narendra; Sarethy, Indira P.

    2016-01-01

    During a screening program for antimicrobial compounds from underexplored habitats, a Gram-positive bacterium TD-032, was isolated from arid soil, Thar Desert (India), and analyzed for its morphological, physicochemical, and antimicrobial properties. The 16S ribosomal DNA (rDNA) sequence of the isolate was further studied for the novelty of γ-hyper variable region. TD-032 was grown in large-scale culture, and aqueous and organic solvent extracts analyzed for antimicrobial activity. Culture characteristics showed a lack of diffusible and melanoid pigments. The morphological features were pale yellow aerial mycelium colony color with brownish yellow substrate mycelium and leathery texture. The isolate could grow at 1% concentration of sodium chloride, temperature of 40°C, and a wide range of pH (7.0–12.0). An evaluation for extracellular enzymatic activities showed secretion of gelatinase(s), cellulase(s), and lipase(s). The γ-hyper variable region of 16S rDNA sequence of TD-032 showed 98.33% relatedness to Yuhushiella deserti, indicating a potential new species. Aqueous and ethyl acetate extracts showed antimicrobial activity against Gram-positive and Gram-negative bacteria inclusive clinical isolates. Inhibition of both test bacteria suggests that TD-032 produces a broad spectrum of antimicrobial substances. PMID:27144149

  11. Cell-sheet technology combined with a thienoindazole derivative small compound TD-198946 for cartilage regeneration.

    PubMed

    Yano, Fumiko; Hojo, Hironori; Ohba, Shinsuke; Saito, Taku; Honnami, Muneki; Mochizuki, Manabu; Takato, Tsuyoshi; Kawaguchi, Hiroshi; Chung, Ung-il

    2013-07-01

    Articular cartilage is a permanent tissue, with poor self-regenerative capacity. Consequently, a tissue engineering approach to cartilage regenerative therapy could greatly advance the current treatment options for patients with cartilage degeneration and/or defects. A successful tissue engineering approach would require not only induction of chondrogenic differentiation, but also suppression of subsequent endochondral ossification and chondrocyte dedifferentiation. We previously reported that direct injection of the thienoindazole derivative, TD-198946, into the knee joints of mice halted the progression of osteoarthritis; the compound induced chondrogenic differentiation without promoting endochondral ossification. In the present study, we applied TD-198946 to a cell-based cartilage reconstruction model, taking advantage of the cell-sheet technology. Cartilaginous cell-sheets were generated by culturing mouse and canine costal chondrocytes and human mesenchymal stem cells with TD-198946 on temperature-responsive dishes. The transplanted cell-sheets were then successfully used to promote the reconstruction of permanent cartilage, with no evidence of chondrocyte hypertrophy in the knee articular cartilage defects created in mice and canines. Thus, TD-198946 is a promising candidate for cell-based cartilage reconstruction therapies, enabling us to avoid any concern surrounding the use of scaffolds or cytokines to stimulate regeneration.

  12. TdKT, a new killer toxin produced by Torulaspora delbrueckii effective against wine spoilage yeasts.

    PubMed

    Villalba, María Leticia; Susana Sáez, Julieta; Del Monaco, Silvana; Lopes, Christian Ariel; Sangorrín, Marcela Paula

    2016-01-18

    Microbiological spoilage is a major concern throughout the wine industry, and control tools are limited. This paper addresses the identification and partial characterization of a new killer toxin from Torulaspora delbrueckii with potential biocontrol activity of Brettanomyces bruxellensis, Pichia guilliermondii, Pichia manshurica and Pichia membranifaciens wine spoilage. A panel of 18 different wine strains of T. delbrueckii killer yeasts was analysed, and the strain T. delbrueckii NPCC 1033 (TdKT producer) showed a significant inhibitory effect on the growth of all different spoilage yeasts evaluated. The TdKT toxin was then subjected to a partial biochemical characterization. Its estimated molecular weight was N30 kDa and it showed glucanase and chitinase enzymatic activities. The killer activity was stable between pH 4.2 and 4.8 and inactivated at temperature above 40 °C. Pustulan and chitin — but not other cell wall polysaccharides — prevented sensitive yeast cells from being killed by TdKT, suggesting that those may be the first toxin targets in the cell wall. TdKT provoked an increase in necrosis cell death after 3 h treatment and apoptotic cell death after 24 h showing time dependence in its mechanisms of action. Killer toxin extracts were active at oenological conditions, confirming their potential use as a biocontrol tool in winemaking.

  13. Thermoelectric power as a probe of density of states in correlated actinide materials: The case of PuCoGa5 superconductor

    NASA Astrophysics Data System (ADS)

    Gofryk, K.; Griveau, J.-C.; Riseborough, P. S.; Durakiewicz, T.

    2016-11-01

    We present measurements of the thermoelectric power of the plutonium-based unconventional superconductor PuCoGa5. The data is interpreted within a phenomenological model for the quasiparticle density of states of intermediate valence systems, and the results are compared with results obtained from photoemission spectroscopy. The results are consistent with the intermediate valence nature of 5 f electrons; furthermore, we propose that measurements of the Seebeck coefficient can be used as a probe of density of states in this material, thereby providing a link between transport measurements and photoemission in strongly correlated materials. We discuss these results and their implications for the electronic structure determination of other strongly correlated systems, especially actinide materials.

  14. Emergent molecular theory of initiation of detonation: the effect of molecular and crystal structure on thermal stability of high density energy materials

    NASA Astrophysics Data System (ADS)

    Kukla, Maija; Tsyshevsky, Roman; Sharia, Onise

    The sensitivity to detonation initiation of high density energy materials along with their performance are two most important criteria for choosing the best material for explosive formulations, booster engines, detonators, etc. After numerous experimental and theoretical attempts to develop a single parameter describing sensitivity of different classes of energetic materials, one concludes that the complexity of physical and chemical explosive properties cannot be trivialized. We report here the results of our theoretical and computational studies of thermal decomposition mechanisms and kinetics of five classes of EM: pentaerythritol tetranitrate (PETN), nitramine cyclotetramethylene-tetranitramine (HMX), diamino-dinitroethene (DADNE), bis-(nitrofurazano)-furoxane (BNFF) and benchmark triamino-trinitrobenzene (TATB). Our modeling reveals how the thermal stability depends on the molecular structure of the material and how the crystal structure may additionally hinder or catalyze decomposition reactions. We will also discuss an effect of crystalline defects on sensitivity and performance of materials.

  15. A Transgenic Mouse Line Expressing the Red Fluorescent Protein tdTomato in GABAergic Neurons

    PubMed Central

    Besser, Stefanie; Sicker, Marit; Marx, Grit; Winkler, Ulrike; Eulenburg, Volker; Hülsmann, Swen; Hirrlinger, Johannes

    2015-01-01

    GABAergic inhibitory neurons are a large population of neurons in the central nervous system (CNS) of mammals and crucially contribute to the function of the circuitry of the brain. To identify specific cell types and investigate their functions labelling of cell populations by transgenic expression of fluorescent proteins is a powerful approach. While a number of mouse lines expressing the green fluorescent protein (GFP) in different subpopulations of GABAergic cells are available, GFP expressing mouse lines are not suitable for either crossbreeding to other mouse lines expressing GFP in other cell types or for Ca2+-imaging using the superior green Ca2+-indicator dyes. Therefore, we have generated a novel transgenic mouse line expressing the red fluorescent protein tdTomato in GABAergic neurons using a bacterial artificial chromosome based strategy and inserting the tdTomato open reading frame at the start codon within exon 1 of the GAD2 gene encoding glutamic acid decarboxylase 65 (GAD65). TdTomato expression was observed in all expected brain regions; however, the fluorescence intensity was highest in the olfactory bulb and the striatum. Robust expression was also observed in cortical and hippocampal neurons, Purkinje cells in the cerebellum, amacrine cells in the retina as well as in cells migrating along the rostral migratory stream. In cortex, hippocampus, olfactory bulb and brainstem, 80% to 90% of neurons expressing endogenous GAD65 also expressed the fluorescent protein. Moreover, almost all tdTomato-expressing cells coexpressed GAD65, indicating that indeed only GABAergic neurons are labelled by tdTomato expression. This mouse line with its unique spectral properties for labelling GABAergic neurons will therefore be a valuable new tool for research addressing this fascinating cell type. PMID:26076353

  16. Safety and immunogenicity of a single intramuscular dose of a tetanus-diphtheria toxoid (Td) vaccine (BR-TD-1001) in healthy Korean adult subjects.

    PubMed

    Hong, Taegon; Chung, Yong-Ju; Kim, Tae-Yeon; Kim, Ik-Hwan; Choe, Yong-Kyung; Lee, Jongtae; Jeon, Sangil; Han, Seunghoon; Yim, Dong-Seok

    2015-01-01

    BR-TD-1001 was developed as a booster for the immunity maintenance of diphtheria and tetanus. The aim of this study was to evaluate the safety and immunogenicity of BR-TD-1001 (test vaccine) in comparison with placebo and an active comparator in healthy Korean adults. A randomized, double-blind, placebo-controlled, active comparator, phase I clinical trial was conducted. Fifty subjects were randomly assigned to one of 3 treatment groups in a ratio of 2:2:1, and were administered a single intramuscular dose of test vaccine, active comparator, or placebo, respectively. All subjects were monitored for 4 weeks after injection. The antibody titers of the patients 2 and 4 weeks after vaccination were compared with the baseline. The frequencies of all adverse events including adverse drug reactions in the test group were not statistically different from those of the other treatment groups (P = 0.4974, 0.3061). No serious adverse event occurred, and no subject was withdrawn from the study for safety. The seroprotection rates against both tetanus and diphtheria at 4 weeks after vaccination were over 0.95. For anti-tetanus antibody, the geometric mean titer in the test group was significantly higher than those of the other groups (P = 0.0364, 0.0033). The geometric mean titer of anti-diphtheria antibody in the test group was significantly higher than the value of the placebo (P = 0.0347) while it was not for the value of the active comparator (P = 0.8484). In conclusion, BR-TD-1001 was safe, well-tolerated, and showed sufficient immunogenicity as a booster for diphtheria and tetanus.

  17. Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes.

    PubMed

    Vlahović, Filip; Perić, Marko; Gruden-Pavlović, Maja; Zlatar, Matija

    2015-06-07

    Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)6](n+) (M(2+/3+) = V (2+/3+), Cr(2+/3+), Mn(2+/3+), Fe(2+/3+), Co(2+/3+), Ni(2+)) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.

  18. Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes

    SciTech Connect

    Vlahović, Filip; Perić, Marko; Zlatar, Matija; Gruden-Pavlović, Maja

    2015-06-07

    Herein, we present the systematic, comparative computational study of the d − d transitions in a series of first row transition metal hexaaqua complexes, [M(H{sub 2}O){sub 6}]{sup n+} (M{sup 2+/3+} = V {sup 2+/3+}, Cr{sup 2+/3+}, Mn{sup 2+/3+}, Fe{sup 2+/3+}, Co{sup 2+/3+}, Ni{sup 2+}) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d{sup 2}, d{sup 4}, and low-spin d{sup 6} complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d{sup 5} complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.

  19. Integration of high capacity materials into interdigitated mesostructured electrodes for high energy and high power density primary microbatteries

    NASA Astrophysics Data System (ADS)

    Pikul, James H.; Liu, Jinyun; Braun, Paul V.; King, William P.

    2016-05-01

    Microbatteries are increasingly important for powering electronic systems, however, the volumetric energy density of microbatteries lags behind that of conventional format batteries. This paper reports a primary microbattery with energy density 45.5 μWh cm-2 μm-1 and peak power 5300 μW cm-2 μm-1, enabled by the integration of large volume fractions of high capacity anode and cathode chemistry into porous micro-architectures. The interdigitated battery electrodes consist of a lithium metal anode and a mesoporous manganese oxide cathode. The key enabler of the high energy and power density is the integration of the high capacity manganese oxide conversion chemistry into a mesostructured high power interdigitated bicontinuous cathode architecture and an electrodeposited dense lithium metal anode. The resultant energy density is greater than previously reported three-dimensional microbatteries and is comparable to commercial conventional format lithium-based batteries.

  20. Atmospheric Pressure-Thermal Desorption (AP-TD)/Electrospray Ionization-Mass Spectrometry for the Rapid Analysis of Bacillus Spores

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A technique is described where an atmospheric pressure-thermal desorption (AP-TD) device and electrospray ionization (ESI)-mass spectrometry are coupled and used for the rapid analysis of Bacillus spores in complex matrices. The resulting AP-TD/ESI-MS technique combines the generation of volatile co...

  1. The L1TD1 protein interactome reveals the importance of post-transcriptional regulation in human pluripotency.

    PubMed

    Emani, Maheswara Reddy; Närvä, Elisa; Stubb, Aki; Chakroborty, Deepankar; Viitala, Miro; Rokka, Anne; Rahkonen, Nelly; Moulder, Robert; Denessiouk, Konstantin; Trokovic, Ras; Lund, Riikka; Elo, Laura L; Lahesmaa, Riitta

    2015-03-10

    The RNA-binding protein L1TD1 is one of the most specific and abundant proteins in pluripotent stem cells and is essential for the maintenance of pluripotency in human cells. Here, we identify the protein interaction network of L1TD1 in human embryonic stem cells (hESCs) and provide insights into the interactome network constructed in human pluripotent cells. Our data reveal that L1TD1 has an important role in RNA splicing, translation, protein traffic, and degradation. L1TD1 interacts with multiple stem-cell-specific proteins, many of which are still uncharacterized in the context of development. Further, we show that L1TD1 is a part of the pluripotency interactome network of OCT4, SOX2, and NANOG, bridging nuclear and cytoplasmic regulation and highlighting the importance of RNA biology in pluripotency.

  2. Comprehensive DFT and TD-DFT Studies on the Photophysical Properties of 5,6-Dichloro-1,3-Bis(2-Pyridylimino)-4,7-Dihydroxyisoindole: A New Class of ESIPT Fluorophore.

    PubMed

    Kataria, Santosh; Rhyman, Lydia; Ramasami, Ponnadurai; Sekar, Nagaiyan

    2016-09-01

    Hanson et al. [Org. Lett., 2011] reported the absorption and emission spectrum of 5,6-dichloro-1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole but the excited-state intramolecular proton transfer (ESIPT) process was not investigated. The photo-physical behaviour of 5,6-dichloro-1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole was studied using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The functional used was B3LYP and 6-31G(d) was the basis set for all the atoms. All the ten tautomers were studied for the absorption and emission properties. It is found that the tautomer where hydroxyl groups are syn to nitrogen of isoindoline ring is most stable and thus, responsible for the ESIPT process. The computed absorption and emission values of tautomers using TD-DFT are in good agreement with those obtained experimentally.

  3. The Pharmacology of TD-8954, a Potent and Selective 5-HT4 Receptor Agonist with Gastrointestinal Prokinetic Properties

    PubMed Central

    Beattie, David T.; Armstrong, Scott R.; Vickery, Ross G.; Tsuruda, Pamela R.; Campbell, Christina B.; Richardson, Carrie; McCullough, Julia L.; Daniels, Oranee; Kersey, Kathryn; Li, Yu-Ping; Kim, Karl H. S.

    2011-01-01

    This study evaluated the in vitro and in vivo pharmacological properties of TD-8954, a potent and selective 5-HT4 receptor agonist. TD-8954 had high affinity (pKi = 9.4) for human recombinant 5-HT4(c) (h5-HT4(c)) receptors, and selectivity (>2,000-fold) over all other 5-hydroxytryptamine (5-HT) receptors and non-5-HT receptors, ion channels, enzymes and transporters tested (n = 78). TD-8954 produced an elevation of cAMP in HEK-293 cells expressing the h5-HT4(c) receptor (pEC50 = 9.3), and contracted the guinea pig colonic longitudinal muscle/myenteric plexus preparation (pEC50 = 8.6). TD-8954 had moderate intrinsic activity in the in vitro assays. In conscious guinea pigs, subcutaneous administration of TD-8954 (0.03–3 mg/kg) increased the colonic transit of carmine red dye, reducing the time taken for its excretion. Following intraduodenal dosing to anesthetized rats, TD-8954 (0.03–10 mg/kg) evoked a dose-dependent relaxation of the esophagus. Following oral administration to conscious dogs, TD-8954 (10 and 30 μg/kg) produced an increase in contractility of the antrum, duodenum, and jejunum. In a single ascending oral dose study in healthy human subjects, TD-8954 (0.1–20 mg) increased bowel movement frequency and reduced the time to first stool. It is concluded that TD-8954 is a potent and selective 5-HT4 receptor agonist in vitro, with robust in vivo stimulatory activity in the gastrointestinal (GI) tract of guinea pigs, rats, dogs, and humans. TD-8954 may have clinical utility in patients with disorders of reduced GI motility. PMID:21687517

  4. Characterization of the mechanical and physical properties of TD-NiCr (Ni-20Cr-2ThO2) alloy sheet

    NASA Technical Reports Server (NTRS)

    Fritz, L. J.; Koster, W. P.; Taylor, R. E.

    1973-01-01

    Sheets of TD-NiCr processed using techniques developed to produce uniform material were tested to supply mechanical and physical property data. Two heats each of 0.025 and 0.051 cm thick sheet were tested. Mechanical properties evaluated included tensile, modulus of elasticity, Poisson's Ratio, compression, creep-rupture, creep strength, bearing strength, shear strength, sharp notch and fatigue strength. Test temperatures covered the range from ambient to 1589K. Physical properties were also studied as a function of temperature. The physical properties measured were thermal conductivity, linear thermal expansion, specific heat, total hemispherical emittance, thermal diffusivity, and electrical conductivity.

  5. The Efficiency of Delone Coverings of the Canonical Tilings T^*(A4) and T}(*(D_6)) -> T^*(D6)

    NASA Astrophysics Data System (ADS)

    Papadopolos, Zorka; Kasner, Gerald

    This chapter is devoted to the coverings of the two quasiperiodic canonical tilings T^*(A4) and T}(*(D_6)) equiv {cal T}(*(2F)) -> T^*(D6) T^*(2F), obtained by projection from the root lattices A4 and D6, respectively. In the first major part of this chapter, in Sect. 5.2, we shall introduce a Delone covering C^sT^*(A4) of the 2-dimensional decagonal tiling T^*(A4). In the second major part of this chapter, Sect. 5.3, we summarize the results related to the Delone covering of the icosahedral tiling T}(*(D_6)) -> T^*(D6), T}(*(D_6)}) -> CT^*(D6) and determine the zero-, single-, and double- deckings and the resulting thickness of the covering. In the conclusions section, we give some suggestions as to how the definition of the Delone covering might be changed in order to reach some real (full) covering of the icosahedral tiling T}(*(D_6)) -> T^*(D6). In Section 5.2 the definition of the Delone covering is also changed in order to avoid an unnecessary large thickness of the covering.

  6. Tracking areal lithium densities from neutron activation - quantitative Li determination in self-organized TiO2 nanotube anode materials for Li-ion batteries.

    PubMed

    Portenkirchner, E; Neri, G; Lichtinger, J; Brumbarov, J; Rüdiger, C; Gernhäuser, R; Kunze-Liebhäuser, J

    2017-03-28

    Nanostructuring of electrode materials is a promising approach to enhance the performance of next-generation, high-energy density lithium (Li)-ion batteries. Various experimental and theoretical approaches allow for a detailed understanding of solid-state or surface-controlled reactions that occur in nanoscaled electrode materials. While most techniques which are suitable for nanomaterial investigations are restricted to analysis widths of the order of Å to some nm, they do not allow for characterization over the length scales of interest for electrode design, which is typically in the order of mm. In this work, three different self-organized anodic titania nanotube arrays, comprising as-grown amorphous titania nanotubes, carburized anatase titania nanotubes, and silicon coated carburized anatase titania nanotubes, have been synthesized and studied as model composite anodes for use in Li-ion batteries. Their 2D areal Li densities have been successfully reconstructed with a sub-millimeter spatial resolution over lateral electrode dimensions of 20 mm exploiting the (6)Li(n,α)(3)H reaction, in spite of the extremely small areal Li densities (10-20 μg cm(-2) Li) in the nanotubular active material. While the average areal Li densities recorded via triton analysis are found to be in good agreement with the electrochemically measured charges during lithiation, triton analysis revealed, for certain nanotube arrays, areas with a significantly higher Li content ('hot spots') compared to the average. In summary, the presented technique is shown to be extremely well suited for analysis of the lithiation behavior of nanostructured electrode materials with very low Li concentrations. Furthermore, identification of lithiation anomalies is easily possible, which allows for fundamental studies and thus for further advancement of nanostructured Li-ion battery electrodes.

  7. Proceedings of the High Energy Density Materials Contractors Conference Held on 25-28 February 1990 in Long Beach, California

    DTIC Science & Technology

    1990-05-01

    Corporation Air Force Geophysics Laboratory 5945 Wellington Road GL(AFSC)/LIM Gainsville, VA 22065 Hanscom AFB, MA 01731-5000 Walter J. Lauderdale John Kenney...The heat derived from this recombination is so large that the host lattice temperature increases even more creating an avalanche . The atom density

  8. A Quantitative Study on Packing Density and Pozzolanic Activity of Cementitious Materials Based on the Compaction Packing Model

    NASA Astrophysics Data System (ADS)

    Gong, Jianqing; Chou, Kai; Huang, Zheng Yu; Zhao, Minghua

    2014-08-01

    A brief introduction to the theoretical basis of compaction packing model (CPM) and an over-view of the principle of the specific strength method provided the starting point of this study. Then, research on quantitative relations was carried out to find the correlation between the contribution rate of the pozzolanic activity and the contribution value of packing density when CPM was applied to fine powder mixture systems. The concept of the contribution value of the packing density being in direct correspondence with the contribution rate was proved by the compressive strength results and SEM images. The results indicated that the variation rule of the contribution rate of the pozzolanic activity is similar to that of the contribution value of packing density as calculated by CPM. This means the contribution value of the packing density could approximately simulate the change tendency of the contribution rate of the pozzolanic activity, which is of significant value for the future of mix designs for high and ultra-high performance concrete.

  9. Transgenic labeling of parvalbumin-expressing neurons with tdTomato.

    PubMed

    Kaiser, T; Ting, J T; Monteiro, P; Feng, G

    2016-05-03

    Parvalbumin (PVALB)-expressing fast-spiking interneurons subserve important roles in many brain regions by modulating circuit function and dysfunction of these neurons is strongly implicated in neuropsychiatric disorders including schizophrenia and autism. To facilitate the study of PVALB neuron function we need to be able to identify PVALB neurons in vivo. We have generated a bacterial artificial chromosome (BAC) transgenic mouse line expressing the red fluorophore tdTomato under the control of endogenous regulatory elements of the Pvalb gene locus (JAX # 027395). We show that the tdTomato transgene is faithfully expressed relative to endogenous PVALB expression throughout the brain. Furthermore, targeted patch clamp recordings confirm that the labeled populations in neocortex, striatum, and hippocampus are fast-spiking interneurons based on intrinsic properties. This new transgenic mouse line provides a useful tool to study PVALB neuron function in the normal brain as well as in mouse models of psychiatric disease.

  10. Oxidation behavior of TD-NiCr in a dynamic high temperature environment

    NASA Technical Reports Server (NTRS)

    Tenney, D. R.; Young, C. T.; Herring, H. W.

    1974-01-01

    The oxidation behavior of TD-NiCr has been studied in static and high-speed flowing air environments at 1100 and 1200 C. It has been found that the stable oxide morphologies formed on the specimens exposed to the static and dynamic environments were markedly different. The faceted crystal morphology characteristic of static oxidation was found to be unstable under high-temperature, high-speed flow conditions and was quickly replaced by a porous NiO 'mushroom' type structure. Also, it was found that the rate of formation of CrO3 from Cr2O3 was greatly enhanced by high gas velocity conditions. The stability of Cr2-O3 was found to be greatly improved by the presence of an outer NiO layer, even though the NiO layer was very porous. An oxidation model is proposed to explain the observed microstructures and overall oxidation behavior of TD-NiCr alloys.

  11. An electron microscopy examination of primary recrystallization in TD-nickel.

    NASA Technical Reports Server (NTRS)

    Petrovic, J. J.; Ebert, L. J.

    1972-01-01

    Primary recrystallization in TD-nickel 1 in. bar has previously been regarded as the process by which the initial fine grain structure is converted to a coarse grain size (increases in grain size by 500 times) under suitable deformation and annealing conditions. This process is dependent on deformation mode. While it occurs readily after rolling transverse to the bar axis and annealing (800 C), it is completely inhibited by longitudinal rolling and swaging deformations, even for very high (1320 C) annealing temperatures. A transmission electron microscopy examination of deformation and annealing substructures indicates that primary recrystallization in TD-nickel 1 in. bar actually occurs on the sub-light optical level, to produce a grain structure similar in size to the initial fine grained state.

  12. Design and qualification of the SEU/TD Radiation Monitor chip

    NASA Technical Reports Server (NTRS)

    Buehler, Martin G.; Blaes, Brent R.; Soli, George A.; Zamani, Nasser; Hicks, Kenneth A.

    1992-01-01

    This report describes the design, fabrication, and testing of the Single-Event Upset/Total Dose (SEU/TD) Radiation Monitor chip. The Radiation Monitor is scheduled to fly on the Mid-Course Space Experiment Satellite (MSX). The Radiation Monitor chip consists of a custom-designed 4-bit SRAM for heavy ion detection and three MOSFET's for monitoring total dose. In addition the Radiation Monitor chip was tested along with three diagnostic chips: the processor monitor and the reliability and fault chips. These chips revealed the quality of the CMOS fabrication process. The SEU/TD Radiation Monitor chip had an initial functional yield of 94.6 percent. Forty-three (43) SEU SRAM's and 14 Total Dose MOSFET's passed the hermeticity and final electrical tests and were delivered to LL.

  13. The fallacy of ranking possible carcinogen hazards using the TD50.

    PubMed

    Wartenberg, D; Gallo, M A

    1990-12-01

    Ames et al. have proposed a new model for evaluating carcinogenic hazards in the environment. They advocate ranking possible carcinogens on the basis of the TD50, the estimated dose at which 50% of the test animals would get tumors, and extrapolating that ranking to all other doses. We argue that implicit in this methodology is a simplistic and inappropriate statistical model. All carcinogens are assumed to act similarly and to have dose-response curves of the same shape that differ only in the value of one parameter. We show by counterexample that the rank order of cancer potencies for two chemicals can change over a reasonable range of doses. Ames et al.'s use of these TD50 ranks to compare the hazards from low level exposures to contaminants in our food and environment is wholly inappropriate and inaccurate. Their dismissal of public health concern for environmental exposures, in general, based on these comparisons, is not supported by the data.

  14. TD-LTE Wireless Private Network QoS Transmission Protection

    NASA Astrophysics Data System (ADS)

    Zhang, Jianming; Cheng, Chao; Wu, Zanhong

    With the commencement of construction of the smart grid, the demand power business for reliability and security continues to improve, the reliability transmission of power TD-LTE Wireless Private Network are more and more attention. For TD-LTE power private network, it can provide different QoS services according to the user's business type, to protect the reliable transmission of business. This article describes in detail the AF module of PCC in the EPC network, specifically introduces set up AF module station and QoS mechanisms in the EPS load, fully considers the business characteristics of the special power network, establishing a suitable architecture for mapping QoS parameters, ensuring the implementation of each QoS business. Through using radio bearer management, we can achieve the reliable transmission of each business on physical channel.

  15. Proposed Project Selection Method for Human Support Research and Technology Development (HSR&TD)

    NASA Technical Reports Server (NTRS)

    Jones, Harry

    2005-01-01

    The purpose of HSR&TD is to deliver human support technologies to the Exploration Systems Mission Directorate (ESMD) that will be selected for future missions. This requires identifying promising candidate technologies and advancing them in technology readiness until they are acceptable. HSR&TD must select an may of technology development projects, guide them, and either terminate or continue them, so as to maximize the resulting number of usable advanced human support technologies. This paper proposes an effective project scoring methodology to support managing the HSR&TD project portfolio. Researchers strongly disagree as to what are the best technology project selection methods, or even if there are any proven ones. Technology development is risky and outstanding achievements are rare and unpredictable. There is no simple formula for success. Organizations that are satisfied with their project selection approach typically use a mix of financial, strategic, and scoring methods in an open, established, explicit, formal process. This approach helps to build consensus and develop management insight. It encourages better project proposals by clarifying the desired project attributes. We propose a project scoring technique based on a method previously used in a federal laboratory and supported by recent research. Projects are ranked by their perceived relevance, risk, and return - a new 3 R's. Relevance is the degree to which the project objective supports the HSR&TD goal of developing usable advanced human support technologies. Risk is the estimated probability that the project will achieve its specific objective. Return is the reduction in mission life cycle cost obtained if the project is successful. If the project objective technology performs a new function with no current cost, its return is the estimated cash value of performing the new function. The proposed project selection scoring method includes definitions of the criteria, a project evaluation

  16. BK/TD models for analyzing in vitro impedance data on cytotoxicity.

    PubMed

    Teng, S; Barcellini-Couget, S; Beaudouin, R; Brochot, C; Desousa, G; Rahmani, R; Pery, A R R

    2015-06-01

    The ban of animal testing has enhanced the development of new in vitro technologies for cosmetics safety assessment. Impedance metrics is one such technology which enables monitoring of cell viability in real time. However, analyzing real time data requires moving from static to dynamic toxicity assessment. In the present study, we built mechanistic biokinetic/toxicodynamic (BK/TD) models to analyze the time course of cell viability in cytotoxicity assay using impedance. These models account for the fate of the tested compounds during the assay. BK/TD models were applied to analyze HepaRG cell viability, after single (48 h) and repeated (4 weeks) exposures to three hepatotoxic compounds (coumarin, isoeugenol and benzophenone-2). The BK/TD models properly fit the data used for their calibration that was obtained for single or repeated exposure. Only for one out of the three compounds, the models calibrated with a single exposure were able to predict repeated exposure data. We therefore recommend the use of long-term exposure in vitro data in order to adequately account for chronic hepatotoxic effects. The models we propose here are capable of being coupled with human biokinetic models in order to relate dose exposure and human hepatotoxicity.

  17. High-fidelity multiphysics simulation of BWR assembly with coupled TORT-TD/CTF

    SciTech Connect

    Magedanz, J.; Perin, Y.; Avramova, M.; Pautz, A.; Puente-Espel, F.; Seubert, A.; Sureda, A.; Velkov, K.; Zwermann, W.

    2012-07-01

    This paper describes the application of the coupled codes TORT-TD and CTF to the pin-by-pin modeling of a BWR fuel assembly with thermal-hydraulic feedback. TORT-TD, developed at GRS, is a time-dependent three dimensional discrete ordinates code. CTF is the PSU's improved version of the subchannel code COBRA-TF, which uses a two-fluid, three-field model to represent two-phase flow with entrained droplets, and is commonly applied to evaluate LWR safety margins. The coupled codes system TORT-TD/CTF, already applied to several PWR cases involving MOX, was adapted from PWR to BWR applications. The purpose of the research described in this paper is to verify the coupling for modeling two-phase flow at the pin cell level. Using an ATRIUM-10 assembly, the system's steady-state capabilities were tested on two cases: one without control blade insertion and another with partially inserted blades. The influence of the neutron absorber on local axial and radial parameters is presented. The description of an inlet flow reduction transient is an example for the time-dependent capability of the coupled system. (authors)

  18. A baseband LPF for GSM, TD-SCDMA and WCDMA multi-mode transmitters

    NASA Astrophysics Data System (ADS)

    Yongchang, Yu; Kefeng, Han; Lifang, Wang; Xi, Tan; Hao, Min

    2011-02-01

    This paper describes a low-pass reconfigurable baseband filter for GSM, TD-SCDMA and WCDMA multi-mode transmitters. To comply with 3GPP emission mask and limit TX leakage at the RX band, the out-of-band noise performance is optimized. Due to the distortion caused by the subthreshold leakage current of the switches used in capacitor array, a capacitor bypass technique is proposed to improve the filter's linearity. An automatic frequency tuning circuit is adopted to compensate the cut-off frequency variation. Simulation results show that the filter achieves an in-band input-referred third-order intercept point (IIP3) of 47 dBm at 1.2-V power supply and the out-of-band noise can meet TX SAW-less requirement for WCDMA & TD-SCDMA. The baseband filter incorporates -40 to 0 dB programmable gain control that is accurately variable in 0.5 dB steps. The filter's cut-off frequency can be reconfigured for GSM/TD-SCDMA/WCDMA multi-mode transmitter. The implemented baseband filter draws 3.6 mA from a 1.2-V supply in a 0.13 μm CMOS process.

  19. Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2

    PubMed Central

    2016-01-01

    The accuracies of the excited-state dipole and quadrupole moments obtained by TD-DFT are assessed by considering 16 different exchange-correlation functionals and more than 30 medium and large molecules. Except for excited-state presenting a significant charge-transfer character, a relatively limited dependency on the nature of the functional is found. It also turns out that while DFT ground-state dipole moments tend to be too large, the reverse trend is obtained for their excited-state counterparts, at least when hybrid functionals are used. Consequently, the TD-DFT excess dipole moments are often too small, an error that can be fortuitously corrected for charge-transfer transition by selecting a pure or a hybrid functional containing a small share of exact exchange. This error-cancelation phenomena explains the contradictory conclusions obtained in previous investigations. Overall, the largest correlation between CC2 and TD-DFT excess dipoles is obtained with M06-2X, but at the price of a nearly systematic underestimation of this property by ca. 1 D. For the excess quadrupole moments, the average errors are of the order of 0.2–0.6 D·Å for the set of small aromatic systems treated. PMID:27385324

  20. Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2.

    PubMed

    Jacquemin, Denis

    2016-08-09

    The accuracies of the excited-state dipole and quadrupole moments obtained by TD-DFT are assessed by considering 16 different exchange-correlation functionals and more than 30 medium and large molecules. Except for excited-state presenting a significant charge-transfer character, a relatively limited dependency on the nature of the functional is found. It also turns out that while DFT ground-state dipole moments tend to be too large, the reverse trend is obtained for their excited-state counterparts, at least when hybrid functionals are used. Consequently, the TD-DFT excess dipole moments are often too small, an error that can be fortuitously corrected for charge-transfer transition by selecting a pure or a hybrid functional containing a small share of exact exchange. This error-cancelation phenomena explains the contradictory conclusions obtained in previous investigations. Overall, the largest correlation between CC2 and TD-DFT excess dipoles is obtained with M06-2X, but at the price of a nearly systematic underestimation of this property by ca. 1 D. For the excess quadrupole moments, the average errors are of the order of 0.2-0.6 D·Å for the set of small aromatic systems treated.

  1. New interpretation of the Gran Dolina-TD6 bearing Homo antecessor deposits through sedimentological analysis

    PubMed Central

    Campaña, I.; Pérez-González, A.; Benito-Calvo, A.; Rosell, J.; Blasco, R.; de Castro, J. M. Bermúdez; Carbonell, E.; Arsuaga, J. L.

    2016-01-01

    Gran Dolina is a cavity infilled by at least 25 m of Pleistocene sediments. This sequence contains the TD6 stratigraphic unit, whose records include around 170 hominin bones that have allowed the definition of a new species, Homo antecessor. This fossil accumulation was studied as a single assemblage and interpreted as a succession of several human home bases. We propose a complete stratigraphic context and sedimentological interpretation for TD6, analyzing the relationships between the sedimentary facies, the clasts and archaeo-palaeontological remains. The TD6 unit has been divided into three sub-units and 13 layers. Nine sedimentary facies have been defined. Hominin remains appear related to three different sedimentary facies: debris flow facies, channel facies and floodplain facies. They show three kinds of distribution: first a group of scattered fossils, then a group with layers of fossils in fluvial facies, and third a group with a layer of fossils in mixed fluvial and gravity flow facies. The results of this work suggest that some of these hominin remains accumulated in the cave by geological processes, coming from the adjacent slope above the cave or the cave entry, as the palaeogeography and sedimentary characteristics of these allochthonous facies suggest. PMID:27713562

  2. New interpretation of the Gran Dolina-TD6 bearing Homo antecessor deposits through sedimentological analysis

    NASA Astrophysics Data System (ADS)

    Campaña, I.; Pérez-González, A.; Benito-Calvo, A.; Rosell, J.; Blasco, R.; de Castro, J. M. Bermúdez; Carbonell, E.; Arsuaga, J. L.

    2016-10-01

    Gran Dolina is a cavity infilled by at least 25 m of Pleistocene sediments. This sequence contains the TD6 stratigraphic unit, whose records include around 170 hominin bones that have allowed the definition of a new species, Homo antecessor. This fossil accumulation was studied as a single assemblage and interpreted as a succession of several human home bases. We propose a complete stratigraphic context and sedimentological interpretation for TD6, analyzing the relationships between the sedimentary facies, the clasts and archaeo-palaeontological remains. The TD6 unit has been divided into three sub-units and 13 layers. Nine sedimentary facies have been defined. Hominin remains appear related to three different sedimentary facies: debris flow facies, channel facies and floodplain facies. They show three kinds of distribution: first a group of scattered fossils, then a group with layers of fossils in fluvial facies, and third a group with a layer of fossils in mixed fluvial and gravity flow facies. The results of this work suggest that some of these hominin remains accumulated in the cave by geological processes, coming from the adjacent slope above the cave or the cave entry, as the palaeogeography and sedimentary characteristics of these allochthonous facies suggest.

  3. Activated carbons derived from coconut shells as high energy density cathode material for Li-ion capacitors.

    PubMed

    Jain, Akshay; Aravindan, Vanchiappan; Jayaraman, Sundaramurthy; Kumar, Palaniswamy Suresh; Balasubramanian, Rajasekhar; Ramakrishna, Seeram; Madhavi, Srinivasan; Srinivasan, M P

    2013-10-21

    In this manuscript, a dramatic increase in the energy density of ~ 69 Wh kg⁻¹ and an extraordinary cycleability ~ 2000 cycles of the Li-ion hybrid electrochemical capacitors (Li-HEC) is achieved by employing tailored activated carbon (AC) of ~ 60% mesoporosity derived from coconut shells (CS). The AC is obtained by both physical and chemical hydrothermal carbonization activation process, and compared to the commercial AC powders (CAC) in terms of the supercapacitance performance in single electrode configuration vs. Li. The Li-HEC is fabricated with commercially available Li₄Ti₅O₁₂ anode and the coconut shell derived AC as cathode in non-aqueous medium. The present research provides a new routine for the development of high energy density Li-HEC that employs a mesoporous carbonaceous electrode derived from bio-mass precursors.

  4. Activated carbons derived from coconut shells as high energy density cathode material for Li-ion capacitors

    PubMed Central

    Jain, Akshay; Aravindan, Vanchiappan; Jayaraman, Sundaramurthy; Kumar, Palaniswamy Suresh; Balasubramanian, Rajasekhar; Ramakrishna, Seeram; Madhavi, Srinivasan; Srinivasan, M. P.

    2013-01-01

    In this manuscript, a dramatic increase in the energy density of ~ 69 Wh kg−1 and an extraordinary cycleability ~ 2000 cycles of the Li-ion hybrid electrochemical capacitors (Li-HEC) is achieved by employing tailored activated carbon (AC) of ~ 60% mesoporosity derived from coconut shells (CS). The AC is obtained by both physical and chemical hydrothermal carbonization activation process, and compared to the commercial AC powders (CAC) in terms of the supercapacitance performance in single electrode configuration vs. Li. The Li-HEC is fabricated with commercially available Li4Ti5O12 anode and the coconut shell derived AC as cathode in non-aqueous medium. The present research provides a new routine for the development of high energy density Li-HEC that employs a mesoporous carbonaceous electrode derived from bio-mass precursors. PMID:24141527

  5. Surface layer structure and average contact temperature of copper-containing materials under dry sliding with high electric current density

    NASA Astrophysics Data System (ADS)

    Fadin, V. V.; Aleutdinova, M. I.; Rubtsov, V. Ye.; Aleutdinov, K. A.

    2016-11-01

    Dry sliding of copper and powder composites of Cu-Fe and Cu-Fe-graphite compositions against 1045 steel under electric current of contact density higher than 250 A/cm2 has been studied, which demonstrated the change in surface layer structure and formation of tribolayer consisting of iron, copper and FeO oxide. Signs of quasi-viscous flow of worn surface were observed. It was noted that the thin contact layer containing about 40 at % of oxygen and 40% of Fe was the main factor decreasing the adhesion interaction. It was affirmed that the introduction of graphite into the primary structure of the composite leads to rather low content of FeO oxide and to the increased tendency of surface layer to catastrophic deterioration under sliding with contact current density of about 300 A/cm2. The temperature of contact did not exceed 400°C.

  6. Density-functional calculation of static screening in two-dimensional materials: The long-wavelength dielectric function of graphene

    NASA Astrophysics Data System (ADS)

    Sohier, Thibault; Calandra, Matteo; Mauri, Francesco

    2015-04-01

    We calculate the long-wavelength static screening properties of both neutral and doped graphene in the framework of density-functional theory. We use a plane-wave approach with periodic images in the third dimension and truncate the Coulomb interactions to eliminate spurious interlayer screening. We carefully address the issue of extracting two-dimensional dielectric properties from simulated three-dimensional potentials. We compare this method with analytical expressions derived for two-dimensional massless Dirac fermions in the random phase approximation. We evaluate the contributions of the deviation from conical bands, exchange correlation, and local fields. For momenta smaller than twice the Fermi wave vector, the static screening of graphene within the density-functional perturbative approach agrees with the results for conical bands within the random phase approximation and neglecting local fields. For larger momenta, we find that the analytical model underestimates the static dielectric function by ≈10 % , mainly due to the conical band approximation.

  7. Activated carbons derived from coconut shells as high energy density cathode material for Li-ion capacitors

    NASA Astrophysics Data System (ADS)

    Jain, Akshay; Aravindan, Vanchiappan; Jayaraman, Sundaramurthy; Kumar, Palaniswamy Suresh; Balasubramanian, Rajasekhar; Ramakrishna, Seeram; Madhavi, Srinivasan; Srinivasan, M. P.

    2013-10-01

    In this manuscript, a dramatic increase in the energy density of ~ 69 Wh kg-1 and an extraordinary cycleability ~ 2000 cycles of the Li-ion hybrid electrochemical capacitors (Li-HEC) is achieved by employing tailored activated carbon (AC) of ~ 60% mesoporosity derived from coconut shells (CS). The AC is obtained by both physical and chemical hydrothermal carbonization activation process, and compared to the commercial AC powders (CAC) in terms of the supercapacitance performance in single electrode configuration vs. Li. The Li-HEC is fabricated with commercially available Li4Ti5O12 anode and the coconut shell derived AC as cathode in non-aqueous medium. The present research provides a new routine for the development of high energy density Li-HEC that employs a mesoporous carbonaceous electrode derived from bio-mass precursors.

  8. Electron density distributions and bonded interactions for the fibrous zeolites natrolite, mesolite and scolecite and related materials

    NASA Astrophysics Data System (ADS)

    Kirfel, A.; Gibbs, G. V.

    For the fibrous zeolites natrolite, Na2[Al2Si3O10].2H2O, mesolite, Na2Ca2[Al2Si3O10]3.8H2O, and scolecite, Ca[Al2Si3O10].3H2O, with topologically identical aluminosilicate framework structures, accurate single-crystal X-ray diffraction data have been analyzed by least-squares refinements using generalized scattering factor (GSF) models. The final agreement indices were R(F )=0.0061, 0.0165, and 0.0073, respectively. Ensuing calculations of static deformation [Δρ(r)], and total, [ρ(r)], model electron density distributions served to study chemical bonding, in particular by topological electron density analyses yielding bond critical point (bcp) properties and in situ cation electronegativities. The results for 32 SiO, 24 AlO, 14 CaO, and 12 NaO unique bonds are compiled and analyzed in terms of both mean values and correlations between bond lengths, bonded oxygen radii, bcp densities, curvatures at the bcps, and electronegativities. Comparison with recent literature data obtained from both experimental electron density studies on minerals and model calculations for geometry-optimized molecules shows that the majority of the present findings conforms well with chemical expectation and with the trends observed from molecular modeling. For the SiO bond, the shared interaction is indicated to increase with decreasing bond length, whereas the AlO bond is of distinctly more polar nature, as is the NaO bond compared to CaO. Also, the observed ranges of the Si and Al in situ electronegativities and their mean electronegativities agree well with both Pauling's values and model calculation results, and statistically significant correlations are obtained which are consistent with trends described for oxide and nitride molecules.

  9. Electronic and atomic structures of the Sr3Ir4Sn13 single crystal: A possible charge density wave material

    NASA Astrophysics Data System (ADS)

    Wang, H.-T.; Srivastava, M. K.; Wu, C.-C.; Hsieh, S.-H.; Wang, Y.-F.; Shao, Y.-C.; Liang, Y.-H.; Du, C.-H.; Chiou, J.-W.; Cheng, C.-M.; Chen, J.-L.; Pao, C.-W.; Lee, J.-F.; Kuo, C. N.; Lue, C. S.; Wu, M.-K.; Pong, W.-F.

    2017-01-01

    X-ray scattering (XRS), x-ray absorption near-edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) spectroscopic techniques were used to study the electronic and atomic structures of the high-quality Sr3Ir4Sn13 (SIS) single crystal below and above the transition temperature (T* ≈ 147 K). The evolution of a series of modulated satellite peaks below the transition temperature in the XRS experiment indicated the formation of a possible charge density wave (CDW) in the (110) plane. The EXAFS phase derivative analysis supports the CDW-like formation by revealing different bond distances [Sn1(2)-Sn2] below and above T* in the (110) plane. XANES spectra at the Ir L3-edge and Sn K-edge demonstrated an increase (decrease) in the unoccupied (occupied) density of Ir 5d-derived states and a nearly constant density of Sn 5p-derived states at temperatures T < T* in the (110) plane. These observations clearly suggest that the Ir 5d-derived states are closely related to the anomalous resistivity transition. Accordingly, a close relationship exists between local electronic and atomic structures and the CDW-like phase in the SIS single crystal.

  10. Electronic and atomic structures of the Sr3Ir4Sn13 single crystal: A possible charge density wave material

    PubMed Central

    Wang, H.-T.; Srivastava, M. K.; Wu, C.-C.; Hsieh, S.-H.; Wang, Y.-F.; Shao, Y.-C.; Liang, Y.-H.; Du, C.-H.; Chiou, J.-W.; Cheng, C.-M.; Chen, J.-L.; Pao, C.-W.; Lee, J.-F.; Kuo, C. N.; Lue, C. S.; Wu, M.-K.; Pong, W.-F.

    2017-01-01

    X-ray scattering (XRS), x-ray absorption near-edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) spectroscopic techniques were used to study the electronic and atomic structures of the high-quality Sr3Ir4Sn13 (SIS) single crystal below and above the transition temperature (T* ≈ 147 K). The evolution of a series of modulated satellite peaks below the transition temperature in the XRS experiment indicated the formation of a possible charge density wave (CDW) in the (110) plane. The EXAFS phase derivative analysis supports the CDW-like formation by revealing different bond distances [Sn1(2)-Sn2] below and above T* in the (110) plane. XANES spectra at the Ir L3-edge and Sn K-edge demonstrated an increase (decrease) in the unoccupied (occupied) density of Ir 5d-derived states and a nearly constant density of Sn 5p-derived states at temperatures T < T* in the (110) plane. These observations clearly suggest that the Ir 5d-derived states are closely related to the anomalous resistivity transition. Accordingly, a close relationship exists between local electronic and atomic structures and the CDW-like phase in the SIS single crystal. PMID:28106144

  11. Thoria stability in TD-NiCr at high temperatures in the presence of chromium in solution.

    NASA Technical Reports Server (NTRS)

    Dalal, H.; Grant, N. J.

    1973-01-01

    Study of the influence of chromium in solid solution on the coarsening of ThO2 in TD-NiCr. Comparisons were made of ThO2 coarsening in chromium-free TD-Ni and in TD-NiCr, which is known to be low in Cr2O3 as a contaminant. The results of these comparisons indicate that the presence of 20% Cr in solid solution in a nickel-base alloy does not lead to a more rapid coarsening of ThO2 at temperatures of at least 2462 deg F (1350 deg C).

  12. TD-DFT Study of Absorption and Emission Spectra of 2-(2'-Aminophenyl)benzothiazole Derivatives in Water.

    PubMed

    Manojai, Natthaporn; Daengngern, Rathawat; Kerdpol, Khanittha; Kungwan, Nawee; Ngaojampa, Chanisorn

    2017-03-01

    Reduction of aromatic azides to amines is an important property of hydrogen sulphide (H2S) which is useful in fluorescence microscopy and H2S probing in cells. The aim of this work is to study the substituent effect on the absorption and emission spectra of 2-(2'-aminophenyl)benzothiazole (APBT) in order to design APBT derivatives for the use of H2S detection. Absorption and emission spectra of APBT derivatives in aqueous environment were calculated using density functional theory (DFT) and time-dependent DFT (TD-DFT) at B3LYP/6-311+G(d,p) level. The computed results favoured the substitution of strong electron-donating group on the phenyl ring opposite to the amino group for their large Stokes' shifts and emission wavelengths of over 600 nm. Also, three designed compounds were suggested as potential candidates for the fluorescent probes. Such generalised guideline learnt from this work can also be useful in further designs of other fluorescent probes of H2S in water.

  13. Effect of Phonotactic Probability and Neighborhood Density on Word-Learning Configuration by Preschoolers with Typical Development and Specific Language Impairment

    ERIC Educational Resources Information Center

    Gray, Shelley; Pittman, Andrea; Weinhold, Juliet

    2014-01-01

    Purpose: In this study, the authors assessed the effects of phonotactic probability and neighborhood density on word-learning configuration by preschoolers with specific language impairment (SLI) and typical language development (TD). Method: One hundred thirty-one children participated: 48 with SLI, 44 with TD matched on age and gender, and 39…

  14. Phase stability of transition metal dichalcogenide by competing ligand field stabilization and charge density wave

    NASA Astrophysics Data System (ADS)

    C, Santosh K.; Zhang, Chenxi; Hong, Suklyun; Wallace, Robert M.; Cho, Kyeongjae

    2015-09-01

    Transition metal dichalcogenides (TMDs) have been investigated extensively for potential application as device materials in recent years. TMDs are found to be stable in trigonal prismatic (H), octahedral (T), or distorted octahedral (Td) coordination of the transition metal. However, the detailed understanding of stabilities of TMDs in a particular phase is lacking. In this work, the detailed TMD phase stability using first-principles calculations based on density functional theory (DFT) has been investigated to clarify the mechanism of phase stabilities of TMDs, consistent with the experimental observation. Our results indicate that the phase stability of TMDs can be explained considering the relative strength of two competing mechanisms: ligand field stabilization of d-orbitals corresponding to transition metal coordination geometry, and charge density wave (CDW) instability accompanied by a periodic lattice distortion (PLD) causing the phase transition in particular TMDs.

  15. High power densities from high-temperature materials interactions. [thermionic energy conversion and metallic fluid heat pipes

    NASA Technical Reports Server (NTRS)

    Morris, J. F.

    1981-01-01

    Thermionic energy converters and metallic-fluid heat pipes are well suited to serve together synergistically. The two operating cycles appear as simple and isolated as their material problems seem forebodingly deceptive and complicated. Simplified equations verify material properties and interactions as primary influences on the operational effectiveness of both. Each experiences flow limitations in thermal emission and vaporization because of temperature restrictions redounding from thermophysicochemical stability considerations. Topics discussed include: (1) successful limitation of alkali-metal corrosion; (2) protection against external hot corrosive gases; (3) coping with external and internal vaporization; (4) controlling interfacial reactions and diffusion; and (5) meeting other thermophysical challenges; expansion matches and creep.

  16. Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations.

    PubMed

    Castro, Maria Eugenia; Percino, M Judith; Chapela, Victor M; Soriano-Moro, Guillermo; Ceron, Margarita; Melendez, Francisco J

    2013-05-01

    This study examined absorption properties of 2-styrylpyridine, trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)]pyridine, and trans-4-(m-cyanostyryl)pyridine compounds based on theoretical UV/Vis spectra, with comparisons between time-dependent density functional theory (TD-DFT) using B3LYP, PBE0, and LC-ωPBE functionals. Basis sets 6-31G(d), 6-31G(d,p), 6-31+G(d,p), and 6-311+G(d,p) were tested to compare molecular orbital energy values, gap energies, and maxima absorption wavelengths. UV/Vis spectra were calculated from fully optimized geometry in B3LYP/6-311+G(d,p) in gas phase and using the IEFPCM model. B3LYP/6-311+G(d,p) provided the most stable form, a planar structure with parameters close to 2-styrylpyridine X-ray data. Isomeric structures were evaluated by full geometry optimization using the same theory level. Similar energetic values were found: ~4.5 kJ mol(-1) for 2-styrylpyridine and ~1 kJ mol(-1) for derivative compound isomers. The 2-styrylpyridine isomeric structure differed at the pyridine group N-atom position; structures considered for the other compounds had the cyano group attached to the phenyl ring m-position equivalent. The energy difference was almost negligible between m-cyano-substituted molecules, but high energy barriers existed for cyano-substituted phenyl ring torsion. TD-DFT appeared to be robust and accurate approach. The B3LYP functional with the 6-31G(d) basis set produced the most reliable λmax values, with mean errors of 0.5 and 12 nm respect to experimental values, in gas and solution, respectively. The present data describes effects on the λmax changes in the UV/Vis absorption spectra of the electron acceptor cyano substituent on the phenyl ring, the electron donor methyl substituent, and the N-atom position on the electron acceptor pyridine ring, causing slight changes respect to the 2-styrylpyridine title compound.

  17. Development and characterization of high temperature, high energy density dielectric materials to establish routes towards power electronics capacitive devices

    NASA Astrophysics Data System (ADS)

    Shay, Dennis P.

    The maximum electrostatic energy density of a capacitor is a function of the relative permittivity (epsilonr) and the square of the dielectric breakdown strength (Eb). Currently, state-of-the art high temperature (>200 °C), SiC-based power electronics utilize CaZrO3-rich NP0/C0G-type capacitors, which have low relative permittivities of epsilonr ˜ 30-40, high breakdown strengths (> 1.0 MV/cm), and are chosen for their minimal change in energy storage with temperature. However, with operating temperatures exceeding the rated temperatures for such capacitors, there is an opportunity to develop new dielectric ceramics having higher energy densities and volumetric efficiencies at high temperatures (>200 °C) by utilizing higher permittivity dielectrics while maintaining high breakdown strengths via doping. The solid solution behavior of was characterized in order to determine the optimal composition for balancing permittivity and dielectric breakdown strength to obtain high energy densities at elevated temperatures. Characterization by X-ray diffraction (XRD) showed Vegard's law behavior across the solid solution with minimal 2nd phases. To determine a Ca(TixZr1-x)O3 composition that will also minimize electronic or band conduction, the optical properties of the Ca(TixZr1-x)O3 solid solution were investigated to identify a composition on the CaTiO3 - rich end of the solid solution with a large band gap. Both ultraviolet-visible diffuse reflectance spectroscopy (UV-Vis) and spectroscopic ellipsometry were utilized to determine the Ca(TixZr1-x)O3 band gaps and optical properties. The resistivity at 250 °C scaled with the band gap energy across the solid solution. Comparing the current-voltage (I--V) behavior at 250 °C for Ca(Tix-yMnyZr0.2)O3 (CTZ + Mn) where x = 0.7, 0.8, 0.9, and y = 0.005, it was found that the Ca(Ti 0.795Mn0.005Zr0.2)O3 composition showed the lowest current density and a decrease in current density of 5 orders of magnitude compared to the un

  18. Density functional description of adsorption in slitlike pores modified with chain molecules: a simple model for pillaredlike materials.

    PubMed

    Matusewicz, M; Patrykiejew, A; Sokołowski, S; Pizio, O

    2007-11-07

    We propose a density functional theory to describe adsorption of Lennard-Jones fluid in slitlike pores modified by chain molecules. Specifically, the chains are bonded by their ends to the opposite pore walls, so they can form pillaredlike structure. Two models are studied. In the first model, the nonterminating segments of chains can change their configuration inside the pore upon adsorption of spherical species. In the second model, the chains configuration remains fixed, so that the system is similar to a nonuniform quenched-annealed mixture. We study capillary condensation of fluid species inside such modified pores and compare the results obtained for two models.

  19. Local states in one-dimensional CDW (charge density wave) materials: Spectral signatures for polarons and bipolarons in MX chains

    SciTech Connect

    Swanson, B. I.; Donohoe, R. J.; Worl, L. A.; Bulou, A. D.F.; Arrington, C. A.; Gammel, J. T.; Saxena, A.; Bishop, A. R.

    1990-01-01

    We have undertaken a combined theoretical and experimental effort directed toward the examination of both the ground and defect states in halide-bridged mixed-valence metal linear chains materials as they are tuned within and between broken symmetry phases. Novel low-dimensional highly correlated electronic materials offer a difficult theoretical challenge as we must span from a description of electronic structure on a molecular scale to the meso scale structure that is intrinsic to these solids. Our theoretical effort at Los Alamos combines quantum chemistry, band structure calculations, and many body modeling using Peierls-Hubbard Hamiltonians in order to model ground and local states. The experimental effort combines synthesis and a variety of microscopic structural and spectroscopic probes and macroscopic measurements in an effort to fully characterize both ground and local states as these materials are tuned in the phase boundary regions between broken symmetry states. The present article summarizes some of our recent research using optical spectroscopy to obtain signatures of photoexcited and intrinsic local states and compares these experimental results with Peierls-Hubbard calculations of the optical properties of these materials. Details concerning the theoretical and experimental approaches can be found elsewhere.

  20. DFT and TD-DFT study on geometries, electronic structures and electronic absorption of some metal free dye sensitizers for dye sensitized solar cells.

    PubMed

    Mohr, T; Aroulmoji, V; Ravindran, R Samson; Müller, M; Ranjitha, S; Rajarajan, G; Anbarasan, P M

    2015-01-25

    The geometries, electronic structures, polarizabilities and hyperpolarizabilities of 2-hydroxynaphthalene-1,4-dione (henna1), 3-(5-((1E)-2-(1,4-dihydro-1,4-dioxonaphthalen-3-yloxy) vinyl) thiophen-2-yl)-2-isocyanoacrylic acid (henna2) and anthocyanin dye sensitizers were studied based on density functional theory (DFT) using the hybrid functional B3LYP. The Ultraviolet-Visible (UV-Vis) spectrum was investigated by using a hybrid method which combines the properties and dynamics of many-body in the presence of time-dependent (TD) potentials, i.e. TDSCF-DFT (B3LYP). Features of the electronic absorption spectrum in the visible and near-UV regions were plotted and assigned based on TD-DFT calculations. Due to the absorption, bands of the metal-organic compound are n→π(*) present. The calculated results suggest that the three lowest energy excited states of the investigated dye sensitizers are due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer is owing to an electron injection process from excited dye to the semiconductor's conduction band. The role of linking the henna1 dye with a carboxylic acid via a thiophene bridge was analyzed. The results are that using a stronger π-conjugate bridge as well as a strong donator and acceptor group enhances the efficiency.

  1. Stopped-Flow Enantioselective HPLC-CD Analysis and TD-DFT Stereochemical Characterization of Methyl Trans-3-(3,4-Dimethoxyphenyl)Glycidate.

    PubMed

    Tedesco, Daniele; Fabini, Edoardo; Barbakadze, Vakhtang; Merlani, Maia; Zanasi, Riccardo; Chankvetadze, Bezhan; Bertucci, Carlo

    2015-12-01

    Caffeic acid-derived polyethers are a class of natural products isolated from the root extracts of comfrey and bugloss, which are endowed with intriguing pharmacological properties as anticancer agents. The synthesis of new polyether derivatives is achieved through ring-opening polymerization of chiral 2,3-disubstituted oxiranes, whose absolute configurations define the overall stereochemistry of the produced polymer. The absolute stereochemistry of one of these building blocks, methyl trans-3-(3,4-dimethoxy-phenyl)glycidate (3), was therefore characterized by the combination of enantioselective high-performance liquid chromatography (HPLC), electronic circular dichroism (ECD) spectroscopy, and time-dependent density functional theory (TD-DFT) calculations. Initial efforts aiming at the isolation of enantiomers by means of a standard preparative HPLC protocol followed by offline ECD analysis failed due to unexpected degradation of the samples after collection. The stopped-flow HPLC-CD approach, by which the ECD spectra of enantiomers are measured online with the HPLC system, was applied to overcome this issue and allowed a fast, reliable, and chemical-saving analysis, while avoiding the risks of sample degradation during the collection and processing of enantiomeric fractions. Subsequent TD-DFT calculations identified ( as the first eluted enantiomeric fraction on the Lux Cellulose-2 column, therefore achieving a full stereochemical characterization of the chiral oxirane under investigation.

  2. Effect of tetanus-diphtheria (Td) vaccine on immune response to hepatitis B vaccine in healthy individuals with insufficient immune response

    PubMed Central

    Salehi, Maryam; Haghighat, Abbas; Salehi, Hassan; Taleban, Roya; Salehi, Marzieh; Kalbasi, Nader; Moafi, Mohammad; Salehi, Mohammad Mahdi

    2015-01-01

    Background: Hepatitis B virus (HBV) fails to produce appropriate immune responses in some healthy individuals; thus, different strategies have been adopted to promote immune responses. The current study aimed at evaluating the efficacy of HBV vaccine coadministered with tetanus-diphtheria (Td) vaccine compared with HBV vaccine in healthy individuals through measuring hepatitis B surface antibody (HBsAb) levels. Materials and Methods: This was a randomized controlled clinical trial, which was implemented in Isfahan, Isfahan Province (Iran) in 2013. One hundred and forty healthy individuals, whose HBsAb titers were less than 10 IU/L were recruited. The subjects were randomly assigned to either in intervention or control trials. The control group received 40 μg of recombinant HBV vaccines intramuscularly injected at 0, 1, and 6 months; however, the intervention group was simultaneously vaccinated by Td with the first dose of HBV vaccine. HBV antibody levels (titer) were measured before the vaccination and 6 months after the last vaccination. Results: Antibody titers of the subjects in the intervention and control groups increased from 5.07 ± 2.9 IU/L to 744.45 ± 353.07 IU/L and from 4.45 ± 3.4 IU/L to 589.94 ± 353 IU/L, respectively (both P < 0.001). Also, the mean difference of antibody titer was significantly different between the two groups (P = 0.011). Conclusion: Td vaccination can be applied as a feasible approach to promote efficient and persistent immunity in healthy individuals with insufficient HBsAb titers. PMID:26929760

  3. Effective atomic numbers and electron densities of some human tissues and dosimetric materials for mean energies of various radiation sources relevant to radiotherapy and medical applications

    NASA Astrophysics Data System (ADS)

    Kurudirek, Murat

    2014-09-01

    Effective atomic numbers, Zeff, and electron densities, neff, are convenient parameters used to characterise the radiation response of a multi-element material in many technical and medical applications. Accurate values of these physical parameters provide essential data in medical physics. In the present study, the effective atomic numbers and electron densities have been calculated for some human tissues and dosimetric materials such as Adipose Tissue (ICRU-44), Bone Cortical (ICRU-44), Brain Grey/White Matter (ICRU-44), Breast Tissue (ICRU-44), Lung Tissue (ICRU-44), Soft Tissue (ICRU-44), LiF TLD-100H, TLD-100, Water, Borosilicate Glass, PAG (Gel Dosimeter), Fricke (Gel Dosimeter) and OSL (Aluminium Oxide) using mean photon energies, Em, of various radiation sources. The used radiation sources are Pd-103, Tc-99, Ra-226, I-131, Ir-192, Co-60, 30 kVp, 40 kVp, 50 kVp (Intrabeam, Carl Zeiss Meditec) and 6 MV (Mohan-6 MV) sources. The Em values were then used to calculate Zeff and neff of the tissues and dosimetric materials for various radiation sources. Different calculation methods for Zeff such as the direct method, the interpolation method and Auto-Zeff computer program were used and agreements and disagreements between the used methods have been presented and discussed. It has been observed that at higher Em values agreement is quite satisfactory (Dif.<5%) between the adopted methods.

  4. An improved model to estimate trapping parameters in polymeric materials and its application on normal and aged low-density polyethylenes

    SciTech Connect

    Liu, Ning He, Miao; Alghamdi, Hisham; Chen, George; Fu, Mingli; Li, Ruihai; Hou, Shuai

    2015-08-14

    Trapping parameters can be considered as one of the important attributes to describe polymeric materials. In the present paper, a more accurate charge dynamics model has been developed, which takes account of charge dynamics in both volts-on and off stage into simulation. By fitting with measured charge data with the highest R-square value, trapping parameters together with injection barrier of both normal and aged low-density polyethylene samples were estimated using the improved model. The results show that, after long-term ageing process, the injection barriers of both electrons and holes is lowered, overall trap depth is shallower, and trap density becomes much greater. Additionally, the changes in parameters for electrons are more sensitive than those of holes after ageing.

  5. Selective ultrathin carbon sheath on porous silicon nanowires: materials for extremely high energy density planar micro-supercapacitors.

    PubMed

    Alper, John P; Wang, Shuang; Rossi, Francesca; Salviati, Giancarlo; Yiu, Nicholas; Carraro, Carlo; Maboudian, Roya

    2014-01-01

    Microsupercapacitors are attractive energy storage devices for integration with autonomous microsensor networks due to their high-power capabilities and robust cycle lifetimes. Here, we demonstrate porous silicon nanowires synthesized via a lithography compatible low-temperature wet etch and encapsulated in an ultrathin graphitic carbon sheath, as electrochemical double layer capacitor electrodes. Specific capacitance values reaching 325 mF cm(-2) are achieved, representing the highest specific ECDL capacitance for planar microsupercapacitor electrode materials to date.

  6. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding.

    PubMed

    Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas

    2016-11-14

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.

  7. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NASA Astrophysics Data System (ADS)

    Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas

    2016-11-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.

  8. Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI3

    SciTech Connect

    Ming, Wenmei; Shi, Hongliang; Du, Mao-Hua

    2016-01-01

    Here we report that many metal halides that contain cations with the ns2 electronic configuration have recently been discovered as high-performance optoelectronic materials. In particular, solar cells based on lead halide perovskites have shown great promise as evidenced by the rapid increase of the power conversion efficiency. In this paper, we show density functional theory calculations of electronic structure and dielectric and defect properties of CsGeI3 (a lead-free halide perovskite material). The potential of CsGeI3 as a solar cell material is assessed based on its intrinsic properties. We find anomalously large Born effective charges and a large static dielectric constant dominated by lattice polarization, which should reduce carrier scattering, trapping, and recombination by screening charged defects and impurities. Defect calculations show that CsGeI3 is a p-type semiconductor and its hole density can be modified by varying the chemical potentials of the constituent elements. Despite the reduction of long-range Coulomb attraction by strong screening, the iodine vacancy in CsGeI3 is found to be a deep electron trap due to the short-range potential, i.e., strong Ge–Ge covalent bonding, which should limit electron transport efficiency in p-type CsGeI3. This is in contrast to the shallow iodine vacancies found in several Pb and Sn halide perovskites (e.g., CH3NH3PbI3, CH3NH3SnI3, and CsSnI3). The low-hole-density CsGeI3 may be a useful solar absorber material but the presence of the low-energy deep iodine vacancy may significantly reduce the open circuit voltage of the solar cell. Still, on the other hand, CsGeI3 may be used as an efficient hole transport material in solar cells due to its small hole effective mass, the absence of low-energy deep hole traps, and the favorable band offset with solar

  9. Materialism.

    PubMed

    Melnyk, Andrew

    2012-05-01

    Materialism is nearly universally assumed by cognitive scientists. Intuitively, materialism says that a person's mental states are nothing over and above his or her material states, while dualism denies this. Philosophers have introduced concepts (e.g., realization and supervenience) to assist in formulating the theses of materialism and dualism with more precision, and distinguished among importantly different versions of each view (e.g., eliminative materialism, substance dualism, and emergentism). They have also clarified the logic of arguments that use empirical findings to support materialism. Finally, they have devised various objections to materialism, objections that therefore serve also as arguments for dualism. These objections typically center around two features of mental states that materialism has had trouble in accommodating. The first feature is intentionality, the property of representing, or being about, objects, properties, and states of affairs external to the mental states. The second feature is phenomenal consciousness, the property possessed by many mental states of there being something it is like for the subject of the mental state to be in that mental state. WIREs Cogn Sci 2012, 3:281-292. doi: 10.1002/wcs.1174 For further resources related to this article, please visit the WIREs website.

  10. Flour Quality and Related Molecular Characterization of High Molecular Weight Glutenin Subunit Genes from Wild Emmer Wheat Accession TD-256.

    PubMed

    Zhang, Da-Le; He, Ting-Ting; Liang, Hui-Hui; Huang, Lu-Yu; Su, Ya-Zhong; Li, Yu-Ge; Li, Suo-Ping

    2016-06-22

    To clarify the effect of high molecular weight glutenin subunit (HMW-GS) from wild emmer wheat on flour quality, which has the same mobility as that from common wheat, the composition and molecular characterization of HMW-GS from wild emmer wheat accession TD-256, as well as its flour quality, were intensively analyzed. It is found that the mobilities of Glu-A1 and Glu-B1 subunits from TD-256 are consistent with those of bread wheat cv. 'XiaoYan 6'. Nevertheless, dough rheological properties of TD-256 reveal its poor flour quality. In the aspect of molecular structure from HMW-GS, only two conserved cysteine residues can be observed in the deduced protein sequence of 1Bx14* from TD-256, while most Glu-1Bx contain four conserved cysteine residues. In addition, as can be predicted from secondary structure, the quantity both of α-helixes and their amino acid residues of the subunits from TD-256 is fewer than those of common wheat. Though low molecular weight glutenin subunit (LMW-GS) and gliadin can also greatly influence flour quality, the protein structure of the HMW-GS revealed in this work can partly explain the poor flour quality of wild emmer accession TD-256.

  11. A wheat lipid transfer protein (TdLTP4) promotes tolerance to abiotic and biotic stress in Arabidopsis thaliana.

    PubMed

    Safi, Hela; Saibi, Walid; Alaoui, Meryem Mrani; Hmyene, Abdelaziz; Masmoudi, Khaled; Hanin, Moez; Brini, Faïçal

    2015-04-01

    Lipid transfer proteins (LTPs) are members of the family of pathogenesis-related proteins (PR-14) that are believed to be involved in plant defense responses. In this study, we report the isolation and characterization of a novel gene TdLTP4 encoding an LTP protein from durum wheat [Triticum turgidum L. subsp. Durum Desf.]. Molecular Phylogeny analyses of wheat TdLTP4 gene showed a high identity to other plant LTPs. Predicted three-dimensional structural model revealed the presence of six helices and nine loop turns. Expression analysis in two local durum wheat varieties with marked differences in salt and drought tolerance, revealed a higher transcript accumulation of TdLTP4 under different stress conditions in the tolerant variety, compared to the sensitive one. The overexpression of TdLTP4 in Arabidopsis resulted in a promoted plant growth under various stress conditions including NaCl, ABA, JA and H2O2 treatments. Moreover, the LTP-overexpressing lines exhibit less sensitivity to jasmonate than wild-type plants. Furthermore, detached leaves from transgenic Arabidopsis expressing TdLTP4 gene showed enhanced fungal resistance against Alternaria solani and Botrytis cinerea. Together, these data provide the evidence for the involvement of TdLTP4 gene in the tolerance to both abiotic and biotic stresses in crop plants.

  12. A density functional study on properties of a Cu3Zn material and CO adsorption onto its surfaces

    NASA Astrophysics Data System (ADS)

    Tang, Qian-Lin; Duan, Xiao-Xuan; Liu, Bei; Wei, An-Qing; Liu, Sheng-Long; Wang, Qi; Liang, Yan-Ping; Ma, Xiao-Hua

    2016-02-01

    Prior experimental and theoretical efforts have provided strong evidence that the formation of α-brass such as Cu3Zn alloys in Cu/ZnO/Al2O3 CO2/CO hydrogenation catalysts enhances dramatically the catalytic activity toward methanol synthesis. In this work, a density functional theory (DFT) slab model has been adopted to get information concerning the bulk and surface properties of DO23-like Cu3Zn and to explore CO molecular adsorption, which will help pave the way to future rationalization of the impact of surface alloying on Cu/ZnO-based catalysis for CO2 and CO hydrogenations. Our calculations imply that the bulk modulus and cohesive energy of the binary solid solution lie between the corresponding ones for the individual components, but only the former quantity equals its composition weighted average. From the DFT-computed surface energies, the stability of Cu3Zn surfaces was predicted to be reinforced in the sequence (1 1 0) < (1 0 1) < (1 1 1) < (1 0 0) = (0 0 1) < (2 1 4) < (1 1 4), which can be interpreted as sensitive to the density change of surface dangling bonds. The downward shifts in the C-O stretch frequency measured experimentally over methanol synthesis catalysts at successively elevated reduction temperatures were correctly reproduced by the present simulation for the adsorption of CO to take place at Cu3Zn(1 1 4), Cu3Zn(2 1 4) and, as a reference, Cu(1 1 1). This agreement confirms the total energy results that indicate that the flat (1 1 4) and stepped (2 1 4) facets are the most stable and abundant ones in the Cu3Zn particles formed. It was found that a subtle compromise between the cost of fragment distortions and the large stabilization due to molecule-surface interaction is the way to control and optimize the reactivity of the Cu-based alloy to CO chemisorption. Intriguingly, electronic structure evaluation reveals that as far as all the alloy surfaces under scrutiny are concerned, a layer of CO brought a decrease, not an increase, in work

  13. Effects of environment and gamma irradiation on the mechanical properties of high density polyethylene. [Construction material for LLW high-integrity containers

    SciTech Connect

    Soo, P.; Arora, H.; Swyler, K.J.; Becker, W.; Sobel, E.

    1986-03-01

    An evaluation was made of the effects of environment and gamma irradiation on the short-term tensile and creep properties of Marlex CL-100, a highly cross-linked high-density polyethylene. This material is being considered as a constructional material for a low-level radioactive waste high-integrity container. It was found that the chemical environments studied could be beneficial or detrimental to strength and ductility depending on the type of mechanical property test and the nature of the exposure of the polyethylene to the chemical environment. Gamma irradiation to a sufficiently high dose prior to tensile or creep testing increased the strength and decreased the ductility. In-test irradiation, however, could increase or decrease the creep rate depending on the dose rate and applied stress.

  14. Mathematical properties of neuronal TD-rules and differential Hebbian learning: a comparison.

    PubMed

    Kolodziejski, Christoph; Porr, Bernd; Wörgötter, Florentin

    2008-03-01

    A confusingly wide variety of temporally asymmetric learning rules exists related to reinforcement learning and/or to spike-timing dependent plasticity, many of which look exceedingly similar, while displaying strongly different behavior. These rules often find their use in control tasks, for example in robotics and for this rigorous convergence and numerical stability is required. The goal of this article is to review these rules and compare them to provide a better overview over their different properties. Two main classes will be discussed: temporal difference (TD) rules and correlation based (differential hebbian) rules and some transition cases. In general we will focus on neuronal implementations with changeable synaptic weights and a time-continuous representation of activity. In a machine learning (non-neuronal) context, for TD-learning a solid mathematical theory has existed since several years. This can partly be transferred to a neuronal framework, too. On the other hand, only now a more complete theory has also emerged for differential Hebb rules. In general rules differ by their convergence conditions and their numerical stability, which can lead to very undesirable behavior, when wanting to apply them. For TD, convergence can be enforced with a certain output condition assuring that the delta-error drops on average to zero (output control). Correlation based rules, on the other hand, converge when one input drops to zero (input control). Temporally asymmetric learning rules treat situations where incoming stimuli follow each other in time. Thus, it is necessary to remember the first stimulus to be able to relate it to the later occurring second one. To this end different types of so-called eligibility traces are being used by these two different types of rules. This aspect leads again to different properties of TD and differential Hebbian learning as discussed here. Thus, this paper, while also presenting several novel mathematical results, is mainly

  15. Pressureless sintering of MoSi{sub 2} materials

    SciTech Connect

    Scholl, R.; Juengling, T.; Kieback, B. |

    1995-07-01

    Various powder mixtures were prepared by a modified mechanical alloying technique. Starting from elemental Mo-, Si and C-powders the influence of milling conditions on phase formation during the milling process and the subsequent beat treatment was investigated. Phase formation during sintering and sintering kinetics of activated starting mixtures were studied by differential scanning calorimetry (DSC), thermal graphimetry (TG), X-ray diffraction (XRD) and dilatometry. The results show that phase formation during milling or sintering strongly depends on milling conditions. Optimized powder mixtures of single phase and reinforced molybdenum silicides show high densities up to 98.5% TD by pressureless sintering in various atmospheres. Full density is possible by post-HIP because the samples show only closed porosity. The microstructure was studied in dependence of sintering parameters. The level of impurities, i.e. C, O{sub 2} was determined. Hardness, fracture toughness and bending strength were measured for single phase and particle reinforced materials.

  16. Current density and state of charge inhomogeneities in Li-ion battery cells with LiFePO4 as cathode material due to temperature gradients

    NASA Astrophysics Data System (ADS)

    Fleckenstein, Matthias; Bohlen, Oliver; Roscher, Michael A.; Bäker, Bernard

    2011-05-01

    Current density distributions and local state of charge (SoC) differences that are caused by temperature gradients inside actively cooled Li-ion battery cells are discussed and quantified. As an example, a cylindrical Li-ion cell with LiFePO4 as cathode material (LiFePO4-cell) is analyzed in detail both experimentally and by means of spatial electro-thermal co-simulations. The reason for current density inhomogeneities is found to be the local electrochemical impedance varying with temperature in different regions of the jelly roll. For the investigated cell, high power cycling and the resulting temperature gradient additionally cause SoC-gradients inside the jelly roll. The local SoCs inside one cell diverge firstly because of asymmetric current density distributions during charge and discharge inside the cell and secondly because of the temperature dependence of the local open circuit potential. Even after long relaxation periods, the SoC distribution in cycled LiFePO4-cells remains inhomogeneous across the jelly roll as a result of hysteresis in the open circuit voltage. The occurring thermal electrical inhomogeneities are expected to influence local aging differences and thus, global cell aging. Additionally the occurrence of inhomogeneous current flow and SoC-development inside non-uniformly cooled battery packs of parallel connected LiFePO4-cells is measured and discussed.

  17. Beam hardening and smoothing correction effects on performance of micro-ct SkyScan 1173 for imaging low contrast density materials

    NASA Astrophysics Data System (ADS)

    Sriwayu, Wa Ode; Haryanto, Freddy; Khotimah, Siti Nurul; Latief, Fourier Dzar Eljabbar

    2015-04-01

    We have designed and fabricated phantom mimicking breast cancer composition known as a region that has low contrast density. The used compositions are a microcalcifications, fatty tissues and tumor mass by using Al2O3, C27H46O, and hard nylon materials. Besides, phantom also has a part to calculate low cost criteria /CNR (Contrast to Noise Ratio). Uniformity will be measured at water distillation medium located in a part of phantom scale contrast. Phantom will be imaged by using micro ct-sky scan 1173 high energy type, and then also can be quantified CT number to examine SkyScan 1173 performance in imaging low contrast density materials. Evaluation of CT number is done at technique configuration parameter using voltage of 30 kV, exposure 0.160 mAs, and camera resolution 560x560 pixel, the effect of image quality to reconstruction process is evaluated by varying image processing parameters in the form of beam hardening corrections with amount of 25%, 66% and100% with each smoothing level S10,S2 and S7. To obtain the better high quality image, the adjustment of beam hardening correction should be 66% and smoothing level reach maximal value at level 10.

  18. Beam hardening and smoothing correction effects on performance of micro-ct SkyScan 1173 for imaging low contrast density materials

    SciTech Connect

    Sriwayu, Wa Ode; Haryanto, Freddy; Khotimah, Siti Nurul; Latief, Fourier Dzar Eljabbar

    2015-04-16

    We have designed and fabricated phantom mimicking breast cancer composition known as a region that has low contrast density. The used compositions are a microcalcifications, fatty tissues and tumor mass by using Al{sub 2}O{sub 3}, C{sub 27}H{sub 46}O, and hard nylon materials. Besides, phantom also has a part to calculate low cost criteria /CNR (Contrast to Noise Ratio). Uniformity will be measured at water distillation medium located in a part of phantom scale contrast. Phantom will be imaged by using micro ct-sky scan 1173 high energy type, and then also can be quantified CT number to examine SkyScan 1173 performance in imaging low contrast density materials. Evaluation of CT number is done at technique configuration parameter using voltage of 30 kV, exposure 0.160 mAs, and camera resolution 560x560 pixel, the effect of image quality to reconstruction process is evaluated by varying image processing parameters in the form of beam hardening corrections with amount of 25%, 66% and100% with each smoothing level S10,S2 and S7. To obtain the better high quality image, the adjustment of beam hardening correction should be 66% and smoothing level reach maximal value at level 10.

  19. Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells.

    PubMed

    Gauthier, Sébastien; Caro, Bertrand; Robin-Le Guen, Françoise; Bhuvanesh, Nattamai; Gladysz, John A; Wojcik, Laurianne; Le Poul, Nicolas; Planchat, Aurélien; Pellegrin, Yann; Blart, Errol; Jacquemin, Denis; Odobel, Fabrice

    2014-08-07

    In this joint experimental-theoretical work, we present the synthesis and optical and electrochemical characterization of five new bis-acetylide platinum complex dyes end capped with diphenylpyranylidene moieties, as well as their performances in dye-sensitized solar cells (DSCs). Theoretical calculations relying on Time-Dependent Density Functional Theory (TD-DFT) and a range-separated hybrid show a very good match with experimental data and allow us to quantify the charge-transfer character of each compound. The photoconversion efficiency obtained reaches 4.7% for 8e (see TOC Graphic) with the tri-thiophene segment, which is among the highest efficiencies reported for platinum complexes in DSCs.

  20. TD-DFT calculations of the potential energy curves for the trans-cis photo-isomerization of protonated Schiff base of retinal.

    PubMed

    Tachikawa, Hiroto; Iyama, Tetsuji

    2004-10-25

    One-dimensional potential energy curves for the isomerization of protonated Schiff base of retinal (PSBR) in bacteriorhodopsin (bR), i.e., isomerization from all-trans- to 13-cis-forms, have been calculated by means of time-dependent density functional theory (TD-DFT) calculations, in order to elucidate the mechanism of initial step in photo-absorption. The transition state of the isomerization in the first excited state is located at theta(13-14)=58 degrees , where theta(13-14) means twist angle around the C(13)=C(14) double bond of PSBR The potential barrier is formed by the avoided crossing between S(1) (B(u)-like) and S(2) (A(g)-like) states. The mechanism of the isomerization was discussed on the basis of theoretical results.

  1. Novel embryonic stem cells expressing tdKaede protein photoconvertible from green to red fluorescence.

    PubMed

    Shigematsu, Yoko; Yoshida, Naoki; Miwa, Yoshihiro; Mizobuti, Atsushi; Suzuki, Yuko; Tanimoto, Yoko; Takahashi, Satoru; Kunita, Satoshi; Sugiyama, Fumihiro; Yagami, Ken-Ichi

    2007-10-01

    Kaede protein is a photoconvertible tracer that emits green fluorescence after synthesis, which changes to stable red fluorescence upon irradiation with violet or UV illumination. This color-change characteristic is a very effective means of optically marking living cells of interest. We established novel embryonic stem (ES) cell lines, B6KED-1 and -2, from C57BL/6J transgenic mouse blastocysts ubiquitously expressing tandem dimeric Kaede (tdKaede) protein. Undifferentiated B6KED-1 and -2 cells showed bright green fluorescence and mRNAs of pluripotent marker genes. Photoconversion of tdKaede protein in undifferentiated and differentiated B6KED cells in vitro occurred upon short-term UV irradiation. B6KED cells completely generated ES cell-derived females on transfer into tetraploid blastomeres. All organs showed strong green emission in the females derived completely from B6KED cells. These novel ES cell lines ubiquitously expressing photoconvertible Kaede protein, B6KED-1 and -2, are useful for basic research in developmental biology and regenerative medicine.

  2. Analysis of microstrip antennas on a curved surface using the conformal grids FD-TD method

    NASA Astrophysics Data System (ADS)

    Fukai, Ichiro; Onishi, Teruo; Kashiwa, Tatsuya

    1994-03-01

    The need for small, potable antennas for mobile communications has recently spurred the study of microstrip antennas (MSA). MSA are quite flexible and have been used as conformal antennas on arbitrary curved surfaces. The characteristics of conformal MSA can be expected to differ from those of planar models. Dependable numerical analyses will obviate many of the costs and other inconveniences associated with experiments, but as antennas may be mounted on the surfaces of arbitrary topological complexity, analysis methods must have as general applicability as possible. The curvilinear finite difference time-domain (FD-TD) method has shown excellent versatility. In this paper, the curvilinear FD-TD method is applied to analyze microstrip antennas mounted on curved surfaces. The numerical predictions are compared with the experimental values. The results confirm the predictions within acceptable limits and appear to confirm the validity of the method. As a result, it was confirmed that the input impedance and directivity of MSA on curved surfaces are different from the flat MSA.

  3. TD-GC-MS Investigation of the VOCs Released from Blood Plasma of Dogs with Cancer.

    PubMed

    Selyanchyn, Roman; Nozoe, Takuma; Matsui, Hidetaka; Kadosawa, Tsuyoshi; Lee, Seung-Woo

    2013-01-16

    An analytical TD-GC-MS method was developed and used for the assessment of volatile organic compounds (VOCs) released from the blood plasma of dogs with/without cancer. VOCs released from 40 samples of diseased blood and 10 control samples were compared in order to examine the difference between both sample groups that were showing qualitatively similar results independent from the disease's presence. However, mild disturbances in the spectra of dogs with cancer in comparison with the control group were observed, and six peaks (tentatively identified by comparison with mass spectral library as hexanal, octanal, toluene, 2-butanone, 1-octen-3-ol and pyrrole) revealed statistically significant differences between both sample groups, thereby suggesting that these compounds are potential biomarkers that can be used for cancer diagnosis based on the blood plasma TD-GC-MS analysis. Statistical comparison with the application of principal component analysis (PCA) provided accurate discrimination between the cancer and control groups, thus demonstrating stronger biochemical perturbations in blood plasma when cancer is present.

  4. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

    PubMed

    Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David

    2016-12-12

    For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor-acceptor interactions. Using a density-function-theory-based energy decomposition scheme, we develop a physically justifiable classical force field that incorporates the missing orbital interactions using an appropriate functional form. Our first-principles derived force field shows greatly improved quantitative agreement with the inflection points, initial uptake, saturation capacity, and enthalpies of adsorption obtained from our in-house adsorption experiments. While IAST fails to make accurate predictions, our improved force field model is able to correctly predict the multicomponent behavior. Our approach is also transferable to other OMS structures, allowing the accurate study of their separation performances for olefins/paraffins and further mixtures involving complex donor-acceptor interactions.

  5. An Accurate Quartic Force Field, Fundamental Frequencies, and Binding Energy for the High Energy Density Material T(d)N4

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Martin, Jan M. L.; Kwak, Dochan (Technical Monitor)

    2002-01-01

    The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all N-14 and N-15 isotopomers of the high energy density material T(sub d)N(sub 4). The computed fundamental frequencies show beyond doubt that the bands observed in a matrix isolation experiment by Radziszewski and coworkers are not due to different isotopomers of T(sub d)N(sub 4). The most sophisticated thermochemical calculations to date yield a N(sub 4) -> 2N(sub 2) heat of reaction of 182.22 +/- 0.5 kcal/mol at 0 K (180.64 +/- 0.5 at 298 K). It is hoped that the data reported herein will aid in the ultimate detection of T(sub d)N(sub 4).

  6. A low-power triple-mode sigma—delta DAC for reconfigurable (WCDMA/TD-SCDMA/GSM) transmitters

    NASA Astrophysics Data System (ADS)

    Dong, Qiu; Ting, Yi; Zhiliang, Hong

    2011-02-01

    A sigma—delta (ΣΔ) DAC with channel filtering for multi-standard wireless transmitters used in the software-defined-radio (SDR) system is presented. The conversion frequency, transfer function of the digital filter and the ΣΔ modulator, word-length of the IDAC and cut-off frequency of the analog reconstruction filter can be digitally programmed to satisfy specifications of WCDMA, TD-SCDMA and GSM standards. The ΣΔ DAC fabricated in SMIC 0.13-μm CMOS process occupies a die area of 0.72 mm2, while consuming 5.52/4.82/3.04 mW in WCDMA/TD-SCDMA/GSM mode from a single 1.2-V supply voltage. The measured SFDR is 62.8/60.1/75.5 dB for WCDMA/TD-SCDMA/GSM mode, respectively.

  7. Study on Hydrogen Storage Materials

    NASA Astrophysics Data System (ADS)

    Sugiyama, Jun

    2016-09-01

    Complex hydrides have been heavily investigated as a hydrogen storage material, particularly for future vehicular applications. The present major problem of such complex hydrides is their relatively high hydrogen desorption temperature (Td). In order to find a predominant parameter for determining Td, we have investigated internal nuclear magnetic fields in several complex hydrides, such as, lithium and sodium alanates, borohydrides, and magnesium hydrides, with a muon spin rotation and relaxation (μ+SR) technique. At low temperatures, the μ+SR spectrum obtained in a zero external field (ZF) exhibits a clear oscillation due to the formation of a three spin 1/2 system, HμH, besides Mg(BH4)2 and Sc(BH4)2. Such oscillatory signal becomes weaker and weaker with increasing temperature, and finally disappears above around room temperature. However, the volume fraction of the HμH signal to the whole asymmetry at 5 K is found to be a good indicator for Td in borohydrides. At high temperatures, on the contrary, the ZF-spectrum for MgH2 shows a Kubo-Toyabe like relaxation due to a random nuclear magnetic field of 1H. Such nuclear magnetic field becomes dynamic well below Td in the milled MgH2, indicating a significant role on H-diffusion in solids for determining Td.

  8. Thermal-Structural Evaluation of TD Ni-20Cr Thermal Protection System Panels

    NASA Technical Reports Server (NTRS)

    Eidinoff, H. L.; Rose, L.

    1974-01-01

    The results of a thermal-structural test program to verify the performance of a metallic/radiative Thermal Protection System (TPS) under reentry conditions are presented. This TPS panel is suitable for multiple reentry, high L/D space vehicles, such as the NASA space shuttle, having surface temperatures up to 1200 C (2200 F). The TPS panel tested consists of a corrugation-stiffened, beaded-skin TD Ni-20Cr metallic heat shield backed by a flexible fibrous quartz and radiative shield insulative system. Test conditions simulated the critical heating and aerodynamic pressure environments expected during 100 repeated missions of a reentry vehicle. Temperatures were measured during each reentry cycle; heat-shield flatness surveys to measure permanent set of the metallic components were made every 10 cycles. The TPS panel, in spite of localized surface failures, performed its designated function.

  9. Toward the Standardization of Biochar Analysis: The COST Action TD1107 Interlaboratory Comparison.

    PubMed

    Bachmann, Hans Jörg; Bucheli, Thomas D; Dieguez-Alonso, Alba; Fabbri, Daniele; Knicker, Heike; Schmidt, Hans-Peter; Ulbricht, Axel; Becker, Roland; Buscaroli, Alessandro; Buerge, Diane; Cross, Andrew; Dickinson, Dane; Enders, Akio; Esteves, Valdemar I; Evangelou, Michael W H; Fellet, Guido; Friedrich, Kevin; Gasco Guerrero, Gabriel; Glaser, Bruno; Hanke, Ulrich M; Hanley, Kelly; Hilber, Isabel; Kalderis, Dimitrios; Leifeld, Jens; Masek, Ondrej; Mumme, Jan; Carmona, Marina Paneque; Calvelo Pereira, Roberto; Rees, Frederic; Rombolà, Alessandro G; de la Rosa, José Maria; Sakrabani, Ruben; Sohi, Saran; Soja, Gerhard; Valagussa, Massimo; Verheijen, Frank; Zehetner, Franz

    2016-01-20

    Biochar produced by pyrolysis of organic residues is increasingly used for soil amendment and many other applications. However, analytical methods for its physical and chemical characterization are yet far from being specifically adapted, optimized, and standardized. Therefore, COST Action TD1107 conducted an interlaboratory comparison in which 22 laboratories from 12 countries analyzed three different types of biochar for 38 physical-chemical parameters (macro- and microelements, heavy metals, polycyclic aromatic hydrocarbons, pH, electrical conductivity, and specific surface area) with their preferential methods. The data were evaluated in detail using professional interlaboratory testing software. Whereas intralaboratory repeatability was generally good or at least acceptable, interlaboratory reproducibility was mostly not (20% < mean reproducibility standard deviation < 460%). This paper contributes to better comparability of biochar data published already and provides recommendations to improve and harmonize specific methods for biochar analysis in the future.

  10. Synthesis of novel carbazole based styryl: rational approach for photophysical properties and TD-DFT.

    PubMed

    Sekar, Nagaiyan; Umape, Prashant G; Kothavale, Shantaram; Deshmukh, Mininath

    2014-09-01

    The synthesis and solvatochromic behavior of four novel carbazole based fluorescent styryl dyes were explained. In chlorinated solvents such as DCM and chloroform, these dyes show bathochromic shift in their absorption as well as emission. The styryl dyes 6b and 6c show solid state yellow fluorescence. DFT and TD-DFT computations were performed to study structural, molecular, electronic and photophysical properties of these dyes. The computed absorption and emission wavelength values are found to be in good agreement with the experimental results. The photophysical properties of these 1-styryl carbazole dyes are also compared with the recently reported 3-styrl carbazole dyes. The unique behavior of dye 6d is well explained by its optimized geometry found in the excited state. Ratio of ground to excited state dipole moment of the synthesized novel styryl compounds were calculated by Bakhshiev and Bilot-Kawski correlations.

  11. State-of-technology for joining TD-NiCr sheet

    NASA Technical Reports Server (NTRS)

    Holko, K. H.; Moore, T. J.; Gyorgak, C. A.

    1972-01-01

    At the current state-of-technology there are many joining processes that can be used to make sound welds in TD-NiCr sheet. Some of these that are described in this report are electron beam welding, gas-tungsten arc welding, diffusion welding, resistance spot welding, resistance seam welding, and brazing. The strengths of the welds made by the various processes show considerable variation, especially at elevated temperatures. Most of the fusion welding processes tend to give weak welds at elevated temperatures (with the exception of fusion-type resistance spotwelds). However, solid-state welds have been made with parent metal properties. The process used for a specific application will be dictated by the specific joint requirements. In highly stressed joints at elevated temperatures, one of the solid-state processes, such as DFW, RSW (solid-state or fusion), and RSEW, offer the most promise.

  12. Visualizing Bdellovibrio bacteriovorus by Using the tdTomato Fluorescent Protein

    PubMed Central

    Mukherjee, Somdatta; Brothers, Kimberly M.; Shanks, Robert M. Q.

    2015-01-01

    Bdellovibrio bacteriovorus is a Gram-negative bacterium that belongs to the delta subgroup of proteobacteria and is characterized by a predatory life cycle. In recent years, work has highlighted the potential use of this predator to control bacteria and biofilms. Traditionally, the reduction in prey cells was used to monitor predation dynamics. In this study, we introduced pMQ414, a plasmid that expresses the tdTomato fluorescent reporter protein, into a host-independent strain and a host-dependent strain of B. bacteriovorus 109J. The new construct was used to conveniently monitor predator proliferation in real time, in different growth conditions, in the presence of lytic enzymes, and on several prey bacteria, replicating previous studies that used plaque analysis to quantify B. bacteriovorus. The new fluorescent plasmid also enabled us to visualize the predator in liquid cultures, in the context of a biofilm, and in association with human epithelial cells. PMID:26712556

  13. 3-D transient analysis of pebble-bed HTGR by TORT-TD/ATTICA3D

    SciTech Connect

    Seubert, A.; Sureda, A.; Lapins, J.; Buck, M.; Bader, J.; Laurien, E.

    2012-07-01

    As most of the acceptance criteria are local core parameters, application of transient 3-D fine mesh neutron transport and thermal hydraulics coupled codes is mandatory for best estimate evaluations of safety margins. This also applies to high-temperature gas cooled reactors (HTGR). Application of 3-D fine-mesh transient transport codes using few energy groups coupled with 3-D thermal hydraulics codes becomes feasible in view of increasing computing power. This paper describes the discrete ordinates based coupled code system TORT-TD/ATTICA3D that has recently been extended by a fine-mesh diffusion solver. Based on transient analyses for the PBMR-400 design, the transport/diffusion capabilities are demonstrated and 3-D local flux and power redistribution effects during a partial control rod withdrawal are shown. (authors)

  14. Studies of Yttrium BARIUM(2) COPPER(3) OXYGEN(7 - Materials and Layered Thin Films: Their Growth and Interdiffusion Behavior, Fermi Edge Density, and the Oxygen Depletion Problem

    NASA Astrophysics Data System (ADS)

    Chen, Li-Mei

    In 1987, Paul Chu and his colleagues discovered the high-T_{c} YBa_2Cu_3O _{7-x} (1-2-3) superconductor (HTSC). The most important research still needed on this system from a scientific point of view is to get insight into the superconducting mechanism of this new material. Using these materials in the foof films seems the most realistic for widespread application. Therefore, research in this thesis on these HTSC materials have been carried out in four parts: (1) the oxygen depletion problem, (2) Fermi density of state, (3) interdiffusion behavior and (4) multilayer growth. HTSC thin films were successfully made by either ion beam deposition or R-F magnetron sputtering at the EIC Laboratory in Massachusetts. C-axis oriented epitaxial HTSC thin films were deposited onto MgO, YSZ and sapphire. A variety of different buffer layers were also deposited onto the above-mentioned substrates to try to effectuate the elimination the interaction between the substrates and the HTSC thin films. For further interdiffusion behavior studies, the above mentioned buffer layers were also deposited in a superconductor-insulator-superconductor (S-I-S) geometry. This geometry is one employed in Josephson junctions which are the key elements of superconductive electronics. We have also studied the behavior of select HTSC ceramic systems during changes in atmospheric conditions. A four-point probe was used to measure the HTSC ceramic transition temperature. From these results, we found that in the presence of an ambient oxygen background equivalent to several torr at room temperature, the HTSC materials produced a metallic R vs. T behavior with T_0 (onset) of ~103 K and T _{c} of ~ 91 K. Lowering the oxygen pressure, followed by repeated temperature cycling, produced a continuous reduction in T_{c} to value ~60 K. Reintroduction of various dose O_2 or air immediately increased the T_{c}, with apparent total restoration to the optimal resistance values at ~5 torr to 12 torr. A finite Fermi

  15. Three-dimensional assessment of the effects of high-density embolization material on the absorbed dose in the target for Gamma Knife radiosurgery of arteriovenous malformations.

    PubMed

    Watanabe, Yoichi; Sandhu, Divyajot; Warmington, Leighton; Moen, Sean; Tummala, Ramachandra

    2016-12-01

    OBJECTIVE Arteriovenous malformation (AVM) is an intracranial vascular disorder. Gamma Knife radiosurgery (GKRS) is used in conjunction with intraarterial embolization to eradicate the nidus of AVMs. Clinical results indicate that patients with prior embolization tend to gain less benefit from GKRS. The authors hypothesized that this was partly caused by dosimetric deficiency. The actual dose delivered to the target may be smaller than the intended dose because of increased photon attenuation by high-density embolic materials. The authors performed a phantom-based study to quantitatively evaluate the 3D dosimetric effect of embolic material on GKRS. METHODS A 16-cm-diameter and 12-cm-long cylindrical phantom with a 16-cm-diameter hemispherical dome was printed by a 3D printer. The phantom was filled with radiologically tissue-equivalent polymer gel. To simulate AVM treatment with embolization, phantoms contained Onyx 18. The material was injected into an AVM model, which was suspended in the polymer gel. The phantom was attached to a Leksell frame by standard GK fixation method, using aluminum screws, for imaging. The phantom was scanned by a Phillips CT scanner with the standard axial-scanning protocol (120 kV and 1.5-mm slice thickness). CT-based treatment planning was performed with the GammaPlan treatment planning system (version 10.1.1). The plan was created to cover a fictitious AVM target volume near the embolization areas with eleven 8-mm shots and a prescription dose of 20 Gy to 50% isodose level. Dose distributions were computed using both tissue maximum ratio (TMR) 10 and convolution dose-calculation algorithms. These two 3D dose distributions were compared using an in-house program. Additionally, the same analysis method was applied to evaluate the dosimetric effects for 2 patients previously treated by GKRS. RESULTS The phantom-based analyses showed that the mean dose difference between TMR 10 and convolution doses of the AVM target was no larger than

  16. Preclinical to Clinical Translation of CNS Transporter Occupancy of TD-9855, a Novel Norepinephrine and Serotonin Reuptake Inhibitor

    PubMed Central

    Patil, DL; Daniels, OT; Ding, Y-S; Gallezot, J-D; Henry, S; Kim, KHS; Kshirsagar, S; Martin, WJ; Obedencio, GP; Stangeland, E; Tsuruda, PR; Williams, W; Carson, RE; Patil, ST

    2015-01-01

    Background: Monoamine reuptake inhibitors exhibit unique clinical profiles that reflect distinct engagement of the central nervous system (CNS) transporters. Methods: We used a translational strategy, including rodent pharmacokinetic/pharmacodynamic modeling and positron emission tomography (PET) imaging in humans, to establish the transporter profile of TD-9855, a novel norepinephrine and serotonin reuptake inhibitor. Results: TD-9855 was a potent inhibitor of norepinephrine (NE) and serotonin 5-HT uptake in vitro with an inhibitory selectivity of 4- to 10-fold for NE at human and rat transporters. TD-9855 engaged norepinephrine transporters (NET) and serotonin transporters (SERT) in rat spinal cord, with a plasma EC50 of 11.7ng/mL and 50.8ng/mL, respectively, consistent with modest selectivity for NET in vivo. Accounting for species differences in protein binding, the projected human NET and SERT plasma EC50 values were 5.5ng/mL and 23.9ng/mL, respectively. A single-dose, open-label PET study (4–20mg TD-9855, oral) was conducted in eight healthy males using the radiotracers [11C]-3-amino-4- [2-[(di(methyl)amino)methyl]phenyl]sulfanylbenzonitrile for SERT and [11C]-(S,S)-methylreboxetine for NET. The long pharmacokinetic half-life (30–40h) of TD-9855 allowed for sequential assessment of SERT and NET occupancy in the same subject. The plasma EC50 for NET was estimated to be 1.21ng/mL, and at doses of greater than 4mg the projected steady-state NET occupancy is high (>75%). After a single oral dose of 20mg, SERT occupancy was 25 (±8)% at a plasma level of 6.35ng/mL. Conclusions: These data establish the CNS penetration and transporter profile of TD-9855 and inform the selection of potential doses for future clinical evaluation. PMID:25522383

  17. TD-CI simulation of the strong-field ionization of polyenes.

    PubMed

    Sonk, Jason A; Schlegel, H Bernhard

    2012-07-05

    Ionization of ethylene, butadiene, hexatriene, and octatetraene by short, intense laser pulses was simulated using the time-dependent single-excitation configuration-interaction (TD-CIS) method and Klamroth's heuristic model for ionization (J. Chem. Phys.2009, 131, 114304). The calculations used the 6-31G(d,p) basis set augmented with up to three sets of diffuse sp functions on each heavy atom as well as the 6-311++G(2df,2pd) basis set. The simulations employed a seven-cycle cosine pulse (ω = 0.06 au, 760 nm) with intensities up to 3.5 × 10(14) W cm(-2) (E(max) = 0.10 au) directed along the vector connecting the end carbons of the linear polyenes. TD-CIS simulations for ionization were carried out as a function of the escape distance parameter, the field strength, the number of states, and the basis set size. With a distance parameter of 1 bohr, calculations with Klamroth's heuristic model reproduce the expected trend that the ionization rate increases as the molecular length increases. While the ionization rates are too high at low intensities, the ratios of ionization rates for ethylene, butadiene, hexatriene, and octatetraene are in good agreement with the ratios obtained from the ADK model. As compared to earlier work on the optical response of polyenes to intense laser pulses, ionization using Klamroth's model is less sensitive to the number of diffuse functions in the basis set, and only a fraction of the total possible CIS states are needed to model the strong field ionizations.

  18. DYNAMICAL SPIN SUSCEPTIBILITY IN THE TD-LDA AND QSGW APPROXIMATIONS

    SciTech Connect

    SCHILFGAARDE, MARK VAN; KOTANI, TAKAO

    2012-10-15

    Abstract. This project was aimed at building the transverse dynamical spin susceptibility with the TD-LDA and the recently-developed Quasparticle Self-Consisent Approximations, which determines an optimum quasiparticle picture in a self-consistent manner within the GW approximation. Our main results were published into two papers, (J. Phys. Cond. Matt. 20, 95214 (2008), and Phys. Rev. B83, 060404(R) (2011). In the first paper we present spin wave dispersions for MnO, NiO, and -MnAs based on quasiparticle self-consistent GW approximation (QSGW). For MnO and NiO, QSGW results are in rather good agreement with experiments, in contrast to the LDA and LDA+U descriptions. For -MnAs, we find a collinear ferromagnetic ground state in QSGW, while this phase is unstable in the LDA. In the second, we apply TD-LDA to the CaFeAs2 the first attempt the first ab initio calculation of dynamical susceptibililty in a system with complex electronic structure Magnetic excitations in the striped phase of CaFe2As2 are studied as a function of local moment amplitude. We find a new kind of excitation: sharp resonances of Stoner-like (itinerant) excitations at energies comparable to the ´eel temperature, originating largely from a narrow band of Fe d states near the Fermi level, and coexisting with more conventional (localized) spin waves. Both kinds of excitations can show multiple branches, highlighting the inadequacy of a description based on a localized spin model.

  19. FD-TD modeling of 2-D dielectric waveguides for propagation and scattering of femtosecond optical solitons

    NASA Technical Reports Server (NTRS)

    Joseph, Rose; Goorjian, Peter; Taflove, Allen

    1993-01-01

    Experimentalists have produced all-optical switches capable of 100-fs responses. To adequately model such switches, nonlinear effects in optical materials (both instantaneous and dispersive) must be included. In principle, the behavior of electromagnetic fields in nonlinear dielectrics can be determined by solving Maxwell's equations subject to the assumption that the electric polarization has a nonlinear relation to the electric field. However, until our previous work, the resulting nonlinear Maxwell's equations have not been solved directly. Rather, approximations have been made that result in a class of generalized nonlinear Schrodinger equations (GNLSE) that solve only for the envelope of the optical pulses. In this paper, we present first-time calculations from the vector nonlinear Maxwell's equations of femtosecond soliton propagation and scattering, including carrier waves, in two-dimensional systems of dielectric waveguides exhibiting the Kerr and Raman quantum effects. We use the finite-difference time-domain (FD-TD) method in an extension of our 1-D work. There, in a fundamental innovation, we treated the linear and nonlinear convolutions for the electric polarization as new dependent variables. By differentiating these convolutions in the time domain, we derived an equivalent system of coupled, nonlinear second-order ODE's. These equations together with Maxwell's equations form the system that is solved to determine the electromagnetic fields in inhomogeneous nonlinear dispersive media. Backstorage in time is limited to only that needed by the time-integration algorithm for the ODE's, rather than that needed to store the time-history of the kernel functions of the convolutions (1000-10,000 time steps). Thus, a 2-D nonlinear optics model from Maxwell's equations is now feasible.

  20. Effects of magnetic flux density and substrate bias voltage on Ni films prepared on a flexible substrate material using unbalanced magnetron sputtering assisted by inductively coupled plasma

    SciTech Connect

    Koda, Tatsunori; Toyota, Hiroshi

    2014-03-15

    The authors fabricated Ni films on a flexible substrate material using unbalanced magnetron sputtering assisted by inductively coupled plasma. The effects of magnetic flux density B{sub C} and substrate DC bias voltage V{sub S} on the Ni film structures were investigated. For V{sub S} = −40 V, the average surface grain size D{sub G} measured by atomic force microscopy for B{sub C} = 0, 3, and 5 mT was 88.2, 95.4, and 104.4 nm, respectively. In addition, D{sub G} increased with V{sub S}. From x-ray diffraction measurements, the (111) and (200) peaks were clearly visible for the fabricated Ni films. The ratio of the integrated intensities of I(111)/I(200) increased with V{sub S}. For V{sub S} = −40 V and B{sub C} = 3 mT, a film resistivity ρ of 8.96 × 10{sup −6} Ω cm was observed, which is close to the Ni bulk value of 6.84 × 10{sup −6} Ω cm. From these results, the authors determined that the structure of the fabricated Ni films on the flexible substrate material was affected by the values of B{sub C} and V{sub S}.

  1. High Energy Density Material Chemistry

    DTIC Science & Technology

    2006-11-05

    NCCH3, Te(N 3)4, Te(N3)5, Te(N 3) 6 2 - U(N 3) 6, [1rans- UO2 (N 3)4 ] 2 , Mn(N 3 )4, [Mn(N 3)6J 2 , [NW(N3)4], [ONb(N 3) 51 2 , [OMo(N 3)5]" [ciS-O 2 Mo...Polyazides, oxidizer -balanced energetic ionic liquid monopropellants, COIL laser, 16 16. PRICE CODE 17. SECURITY CLASSIFICATION 18. SECURITY 19...tetrahedral [Publ. 34]. CIF30 is the highest performing earth-storable liquid oxidizer for rocket propulsion. We have written up the results of a previous

  2. Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling.

    PubMed

    Daniel, Chantal

    2016-01-01

    Absorption spectroscopy, emissive properties, and ultrafast intersystem crossing processes in transition metal complexes are discussed in the light of recent developments in time-dependent density functional theory (TD-DFT), spin-orbit coupling (SOC) effects, and non-adiabatic excited states dynamics. Methodological highlights focus on spin-orbit and vibronic couplings and on the recent strategies available for simulating ultra-fast intersystem crossings (ISC).The role of SOC in the absorption spectroscopy of third-row transition metal complexes is illustrated by two cases studies, namely Ir(III) phenyl pyridine and Re(I) carbonyl bipyridine complexes.The problem of luminescence decay in third-row transition metal complexes handled by TD-DFT linear and quadratic response theories including SOC is exemplified by three studies: (1) the phosphorescence of Ir(III) complexes from the lowest triplet state; (2) the emissive properties of square planar Pt(II) complexes with bidentate and terdentate ligands characterized by low-lying metal-to-ligand-charge-transfer (MLCT) and metal-centered (MC) states; and (3) the ultra-fast luminescence decay of Re(I) carbonyl bipyridine halides via low-lying singlet and triplet charge transfer states delocalized over the bipyridine and the halide ligands.Ultrafast ISC occurring in spin crossover [Fe (bpy)3]2+, in [Ru (bpy)3]2+, and [Re (Br)(CO)3(bpy] complexes are deciphered thanks to recent developments based on various approaches, namely non-radiative rate theory within the Condon approximation, non-adiabatic surface hopping molecular dynamics, and quantum wave packet dynamics propagation.

  3. An investigation of the magnetic field of Transient Disturbances (TD) at the Earth's orbit, and a determination of solar sources of TD from their characteristics at R = 1 AU

    NASA Technical Reports Server (NTRS)

    Fainshtein, V. .G.; Kaigorodov, A. P.

    1995-01-01

    We have investigated and intercompared the typical features of the magnetic field of two types of solar wind transient disturbances with shock waves: the shock wave is accompanied by a magnetic cloud (MC), and the shock wave is followed by a region with bidirectional solar wind electron heat flux (BEHF), with no MC present. In this case, a separate study was made of the field features in two typical TD structures: in the region of impact-compressed solar wind between the shock wave and MC or BEHF, as well as in MC and BEHF. The study has provided new results on the influence of the ambient SW upon the TD magnetic field and the relationship between fields in various TD structures. A new test for the existence of interplanetary magnetic field draping around MC and BEHF is proposed and verified. It is concluded that the magnetic field configuration around MC is more adequately consistent with the concept of magnetic line draping than is the case around BEHF Two methods are proposed to infer the location of solar sources of TD from their characteristics at R = 1 AU.

  4. Materials

    NASA Technical Reports Server (NTRS)

    Glaessgen, Edward H.; Schoeppner, Gregory A.

    2006-01-01

    NASA Langley Research Center has successfully developed an electron beam freeform fabrication (EBF3) process, a rapid metal deposition process that works efficiently with a variety of weldable alloys. The EBF3 process can be used to build a complex, unitized part in a layer-additive fashion, although the more immediate payoff is for use as a manufacturing process for adding details to components fabricated from simplified castings and forgings or plate products. The EBF3 process produces structural metallic parts with strengths comparable to that of wrought product forms and has been demonstrated on aluminum, titanium, and nickel-based alloys to date. The EBF3 process introduces metal wire feedstock into a molten pool that is created and sustained using a focused electron beam in a vacuum environment. Operation in a vacuum ensures a clean process environment and eliminates the need for a consumable shield gas. Advanced metal manufacturing methods such as EBF3 are being explored for fabrication and repair of aerospace structures, offering potential for improvements in cost, weight, and performance to enhance mission success for aircraft, launch vehicles, and spacecraft. Near-term applications of the EBF3 process are most likely to be implemented for cost reduction and lead time reduction through addition of details onto simplified preforms (casting or forging). This is particularly attractive for components with protruding details that would require a significantly large volume of material to be machined away from an oversized forging, offering significant reductions to the buy-to-fly ratio. Future far-term applications promise improved structural efficiency through reduced weight and improved performance by exploiting the layer-additive nature of the EBF3 process to fabricate tailored unitized structures with functionally graded microstructures and compositions.

  5. Parabolic dependence of material properties and cell behavior on the composition of polymer networks via simultaneously controlling crosslinking density and crystallinity.

    PubMed

    Cai, Lei; Wang, Shanfeng

    2010-10-01

    A systematic investigation was performed on regulating materials properties and cell behavior using hybrid networks composed of amorphous poly(propylene fumarate) (PPF) and three poly(epsilon-caprolactone) diacrylates (PCLDAs) with variance in crystallinity and melting temperature. Through controlling both crosslinking density and crystallinity in the photo-crosslinked PPF/PCLDA blends, mechanical properties could be tuned efficiently in a wide range. For PCLDA synthesized from a low-molecular weight PCL diol precursor with a low crystallinity and a low melting point, crosslinks could completely suppress crystalline domains over the composition range in the PPF/PCLDA networks. Consequently, tensile, shear, torsional, and compression moduli all increased with the composition of PPF or the crosslinking density continuously for amorphous PPF/PCLDA networks. For PCLDAs synthesized using two PCL diols with higher molecular weights, crystallinity remained for the PCLDA compositions between approximately 80% and 100%. Minimum moduli and tensile stress at break were found at the lowest required composition of PPF for suppressing crystallinity. Surface physicochemical properties and morphology of the crosslinked blend disks have been characterized and their capabilities of adsorbing proteins from cell culture medium have been determined. Using both mouse MC3T3-E1 cells and rat Schwann cell precursor line (SpL201) cells, cell responses to these polymer networks such as cell adhesion, spreading, and proliferation were found to be dramatically distinct on different polymer networks and demonstrated non-monotonic or parabolic dependence on the network composition, coincident with the composition dependence of the mechanical properties.

  6. TdERF1, an ethylene response factor associated with dehydration responses in durum wheat (Triticum turgidum L. subsp. durum).

    PubMed

    Makhloufi, Emna; Yousfi, Fatma-Ezzahra; Pirrello, Julien; Bernadac, Anne; Ghorbel, Abdelwahed; Bouzayen, Mondher

    2015-01-01

    Water deficit and increasing salinization reduce productivity of wheat, the leading crop for human diet. While the complete genome sequence of this crop has not been deciphered, a BAC library screening allowed the isolation of TdERF1, the first ethylene response factor gene from durum wheat. This gene is putatively involved in mediating salt stress tolerance and its characterization provides clues toward understanding the mechanisms underlying the adaptation/tolerance of durum wheat to suboptimal growth conditions. TdERF1 expression is differentially induced by high salt treatment in 2 durum wheat varieties, the salt-tolerant Grecale (GR) and the salt-sensitive Om Rabiaa (OR). To further extend these findings, we show here that the expression of this ERF is correlated with physiological parameters, such as the accumulation of osmo-regulators and membrane integrity, that discriminate between the 2 contrasted wheat genotypes. The data confirm that GR and OR are 2 contrasted wheat genotypes with regard to salt-stress and show that TdERF1 is also induced by water stress with an expression pattern clearly discriminating between the 2 genotypes. These findings suggest that TdERF1 might be involved in responses to salt and water stress providing a potential genetic marker discriminating between tolerant and sensitive wheat varieties.

  7. TdERF1, an ethylene response factor associated with dehydration responses in durum wheat (Triticum turgidum L. subsp. durum)

    PubMed Central

    Makhloufi, Emna; Yousfi, Fatma-Ezzahra; Pirrello, Julien; Bernadac, Anne; Ghorbel, Abdelwahed; Bouzayen, Mondher

    2015-01-01

    Water deficit and increasing salinization reduce productivity of wheat, the leading crop for human diet. While the complete genome sequence of this crop has not been deciphered, a BAC library screening allowed the isolation of TdERF1, the first ethylene response factor gene from durum wheat. This gene is putatively involved in mediating salt stress tolerance and its characterization provides clues toward understanding the mechanisms underlying the adaptation/tolerance of durum wheat to suboptimal growth conditions. TdERF1 expression is differentially induced by high salt treatment in 2 durum wheat varieties, the salt-tolerant Grecale (GR) and the salt-sensitive Om Rabiaa (OR). To further extend these findings, we show here that the expression of this ERF is correlated with physiological parameters, such as the accumulation of osmo-regulators and membrane integrity, that discriminate between the 2 contrasted wheat genotypes. The data confirm that GR and OR are 2 contrasted wheat genotypes with regard to salt-stress and show that TdERF1 is also induced by water stress with an expression pattern clearly discriminating between the 2 genotypes. These findings suggest that TdERF1 might be involved in responses to salt and water stress providing a potential genetic marker discriminating between tolerant and sensitive wheat varieties. PMID:26338450

  8. Gasification advanced research and technology development (AR and TD) cross-cut meeting and review. [US DOE supported

    SciTech Connect

    Not Available

    1981-01-01

    The US Department of Energy gasification advanced research and technology development (AR and TD) cross-cut meeting and review was held June 24 to 26, 1981, at Germantown, Maryland. Forty-eight papers from the proceedings have been entered individually into EDB and ERA. (LTN)

  9. Functional analysis of the durum wheat gene TdPIP2;1 and its promoter region in response to abiotic stress in rice.

    PubMed

    Ayadi, Malika; Mieulet, Delphine; Fabre, Denis; Verdeil, Jean-Luc; Vernet, Aurore; Guiderdoni, Emmanuel; Masmoudi, Khaled

    2014-06-01

    In a previous work, we demonstrated that expression of TdPIP2;1 in Xenopus oocytes resulted in an increase in Pf compared to water injected oocytes. Phenotypic analyses of transgenic tobacco plants expressing TdPIP2;1 generated a tolerance phenotype towards drought and salinity stresses. To elucidate its stress tolerance mechanism at the transcriptional level, we isolated and characterized the promoter region of the TdPIP2;1 gene. A 1060-bp genomic fragment upstream of the TdPIP2;1 translated sequence has been isolated, cloned, and designated as the proTdPIP2;1 promoter. Sequence analysis of proTdPIP2;1 revealed the presence of cis regulatory elements which could be required for abiotic stress responsiveness, for tissue-specific and vascular expression. The proTdPIP2;1 promoter was fused to the β-glucuronidase (gusA) gene and the resulting construct was transferred into rice (cv. Nipponbare). Histochemical analysis of proTdPIP2;1::Gus in rice plants revealed that the GUS activity was observed in leaves, stems and roots of stably transformed rice T3 plants. Histological sections prepared revealed accumulation of GUS products in phloem, xylem and in some cells adjacent to xylem. The transcripts were up-regulated by dehydration. Transgenic rice plants overexpressing proTdPIP2;1 in fusion with TdPIP2;1, showed enhanced drought tolerance, while wild type plants were more sensitive and exhibited symptoms of wilting and chlorosis. These findings suggest that expression of the TdPIP2;1 gene regulated by its own promoter achieves enhanced drought tolerance in rice.

  10. Photometry of the Kuiper-Belt object 1999 TD10 at different phase angles

    NASA Astrophysics Data System (ADS)

    Rousselot, P.; Petit, J.-M.; Poulet, F.; Lacerda, P.; Ortiz, J.

    2003-09-01

    We present photometric observations of the Kuiper-Belt object 1999 TD10 at different phase angles and for three different broad band filters (B, V and R). This object was observed with the Danish 1.54-m telescope of ESO in Chile during six different observing nights corresponding to a phase angle of 0.30, 0.37, 0.92, 3.43, 3.48 and 3.66 degr. Extra observations were obtained in September 2002 with the VLT UT1/FORS1 combination to confirm that 1999 TD10 does not exhibit any cometary activity, and in October 2001 with the Sierra Nevada Observatory 1.50-m telescope in order to add relative magnitudes to improve the determination of the rotation period. The observations are compatible with a single-peaked rotational lightcurve with a 7h41.5min+/-0.1 min period or a double-peaked lightcurve with a 15h22.9min+/-0.1 min period. If a single-peaked rotational lightcurve is assumed the amplitude is 0.51+/- 0.03, 0.49+/- 0.05 and 0.60+/- 0.09 mag for the R, V and B bands, respectively. We present the phase curve obtained when assuming that the lightcurve is single-peaked. This phase curve reveals clearly an increase of about 0.3 mag and of similar importance for the three bands when phase angle decreases from 3.7 degr to 0.3 degr. The phase curve reveals a linear increase of the brightness with the decreasing phase angle and, consequently, does not permit a modeling of the opposition surge. Neverthless the poor repartition of the observational data does not permit a firm conclusion concerning the presence or absence of an opposition surge on the phase angle range covered by our data. Complementary observations are needed. Tables 3, 4 and 5 are also available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130 . 79 . 128 . 5) or via http:/ /cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/407/1139 Based on observations obtained at the La Silla and the Very Large Telescope VLT observatories of the European Southern Observatory ESO in Chile.

  11. Density functional theory study the effects of oxygen-containing functional groups on oxygen molecules and oxygen atoms adsorbed on carbonaceous materials.

    PubMed

    Qi, Xuejun; Song, Wenwu; Shi, Jianwei

    2017-01-01

    Density functional theory was used to study the effects of different types of oxygen-containing functional groups on the adsorption of oxygen molecules and single active oxygen atoms on carbonaceous materials. During gasification or combustion reactions of carbonaceous materials, oxygen-containing functional groups such as hydroxyl(-OH), carbonyl(-CO), quinone(-O), and carboxyl(-COOH) are often present on the edge of graphite and can affect graphite's chemical properties. When oxygen-containing functional groups appear on a graphite surface, the oxygen molecules are strongly adsorbed onto the surface to form a four-member ring structure. At the same time, the O-O bond is greatly weakened and easily broken. The adsorption energy value indicates that the adsorption of oxygen molecules changes from physisorption to chemisorption for oxygen-containing functional groups on the edge of a graphite surface. In addition, our results indicate that the adsorption energy depends on the type of oxygen-containing functional group. When a single active oxygen atom is adsorbed on the bridge site of graphite, it gives rise to a stable epoxy structure. Epoxy can cause deformation of the graphite lattice due to the transition of graphite from sp2 to sp3 after the addition of an oxygen atom. For quinone group on the edge of graphite, oxygen atoms react with carbon atoms to form the precursor of CO2. Similarly, the single active oxygen atoms of carbonyl groups can interact with edge carbon atoms to form the precursor of CO2. The results show that oxygen-containing functional groups on graphite surfaces enhance the activity of graphite, which promotes adsorption on the graphite surface.

  12. Density functional theory study the effects of oxygen-containing functional groups on oxygen molecules and oxygen atoms adsorbed on carbonaceous materials

    PubMed Central

    Song, Wenwu; Shi, Jianwei

    2017-01-01

    Density functional theory was used to study the effects of different types of oxygen-containing functional groups on the adsorption of oxygen molecules and single active oxygen atoms on carbonaceous materials. During gasification or combustion reactions of carbonaceous materials, oxygen-containing functional groups such as hydroxyl(-OH), carbonyl(-CO), quinone(-O), and carboxyl(-COOH) are often present on the edge of graphite and can affect graphite’s chemical properties. When oxygen-containing functional groups appear on a graphite surface, the oxygen molecules are strongly adsorbed onto the surface to form a four-member ring structure. At the same time, the O-O bond is greatly weakened and easily broken. The adsorption energy value indicates that the adsorption of oxygen molecules changes from physisorption to chemisorption for oxygen-containing functional groups on the edge of a graphite surface. In addition, our results indicate that the adsorption energy depends on the type of oxygen-containing functional group. When a single active oxygen atom is adsorbed on the bridge site of graphite, it gives rise to a stable epoxy structure. Epoxy can cause deformation of the graphite lattice due to the transition of graphite from sp2 to sp3 after the addition of an oxygen atom. For quinone group on the edge of graphite, oxygen atoms react with carbon atoms to form the precursor of CO2. Similarly, the single active oxygen atoms of carbonyl groups can interact with edge carbon atoms to form the precursor of CO2. The results show that oxygen-containing functional groups on graphite surfaces enhance the activity of graphite, which promotes adsorption on the graphite surface. PMID:28301544

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

    PubMed

    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.

  14. Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

    NASA Astrophysics Data System (ADS)

    Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

    2013-01-01

    In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

  15. Multiple density layered insulator

    DOEpatents

    Alger, Terry W.

    1994-01-01

    A multiple density layered insulator for use with a laser is disclosed wh provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation.

  16. Multiple density layered insulator

    DOEpatents

    Alger, T.W.

    1994-09-06

    A multiple density layered insulator for use with a laser is disclosed which provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation. 4 figs.

  17. Effects of inoculation level, material hydration, and stainless steel surface roughness on the transfer of listeria monocytogenes from inoculated bologna to stainless steel and high-density polyethylene.

    PubMed

    Rodríguez, Andrés; Autio, Wesley R; McLandsborough, Lynne A

    2007-06-01

    The influence of inoculation level, material hydration, and stainless steel surface roughness on the transfer of Listeria monocytogenes from inoculated bologna to processing surfaces (stainless steel and polyethylene) was assessed. Slices of bologna (14 g) were inoculated with Listeria at different levels, from 10(5) to 10(9) CFU/cm2. Transfer experiments were done at a constant contact time (30 s) and pressure (45 kPa) with a universal testing machine. After transfer, cells that had been transferred to sterile stainless steel and polyethylene were removed and counted, and the efficiency of transfer (EOT) was calculated. As the inoculation level increased from 10(5) to 10(9) CFU/cm(2), the absolute level of transfer increased in a similar fashion. By calculating EOTs, the data were normalized, and the initial inoculation level had no effect on the transfer (P > 0.05). The influence of hydration level on stainless steel, high-density polyethylene, and material type was investigated, and the EOTs ranged from 0.1 to 1 under all the conditions tested. Our results show that transfers to wetted processing surfaces (mean EOT = 0.43) were no different from dried processing surfaces (mean EOT = 0.35) (P > 0.05). Material type was shown to be a significant factor, with greater numbers of Listeria transferring from bologna to stainless steel (mean EOT = 0.49) than from bologna to polyethylene (mean EOT = 0.28) (P < 0.01). Stainless steel with three different surface roughness (Ra) values of <0.8 microm (target Ra = 0.25, 0.50, and 0.75 Vmicrom) and two different finishes (mechanically polished versus mechanically polished and further electropolished) was used to evaluate its effect on the transfer. The surface roughness and finish on the stainless steel did not have any effect on the transfer of Listeria (P > 0.05). Our results showed that when evaluating the transfer of Listeria, the use of EOTs rather than the absolute transfer values is essential to allow comparisons of

  18. Study of B to X \\gamma Decays and Determination of |V_{td}/V_{ts}|

    SciTech Connect

    del Amo Sanchez, P.; Lees, J.P.; Poireau, V.; Prencipe, E.; Tisserand, V.; Garra Tico, J.; Grauges, E.; Martinelli, M.; Palano, A.; Pappagallo, M.; Eigen, G.; Stugu, B.; Sun, L.; Battaglia, M.; Brown, D.N.; Hooberman, B.; Kerth, L.T.; Kolomensky, Yu.G.; Lynch, G.; Osipenkov, I.L.; Tanabe, T.; /UC, Berkeley /Birmingham U. /Ruhr U., Bochum /British Columbia U. /Brunel U. /Novosibirsk, IYF /UC, Irvine /UC, Riverside /UC, Santa Barbara /UC, Santa Cruz /Caltech /Cincinnati U. /Colorado U. /Colorado State U. /Dortmund U. /Dresden, Tech. U. /Ecole Polytechnique /Edinburgh U. /INFN, Ferrara /Ferrara U. /INFN, Ferrara /INFN, Ferrara /Ferrara U. /INFN, Ferrara /Frascati /INFN, Genoa /Genoa U. /INFN, Genoa /INFN, Genoa /Genoa U. /INFN, Genoa /INFN, Genoa /Genoa U. /Indian Inst. Tech., Guwahati /Harvard U. /Heidelberg U. /Humboldt U., Berlin /Imperial Coll., London /Iowa State U. /Iowa State U. /Johns Hopkins U. /Orsay, LAL /LLNL, Livermore /Liverpool U. /Queen Mary, U. of London /Royal Holloway, U. of London /Louisville U. /Mainz U., Inst. Kernphys. /Manchester U. /Maryland U. /Massachusetts U., Amherst /MIT /McGill U. /INFN, Milan /Milan U. /INFN, Milan /INFN, Milan /Milan U. /Mississippi U. /Montreal U. /INFN, Naples /Naples U. /NIKHEF, Amsterdam /Notre Dame U. /Ohio State U. /Oregon U. /INFN, Padua /Padua U. /INFN, Padua /INFN, Padua /Padua U. /Paris U., VI-VII /INFN, Perugia /Perugia U. /INFN, Pisa /Pisa U. /INFN, Pisa /Pisa, Scuola Normale Superiore /INFN, Pisa /Pisa U. /INFN, Pisa /Princeton U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /INFN, Rome /Rome U. /INFN, Rome /INFN, Rome /Rome U. /Rostock U. /Rutherford /DAPNIA, Saclay /SLAC /South Carolina U. /Southern Methodist U. /Stanford U., Phys. Dept. /SUNY, Albany /Tel Aviv U. /Tennessee U. /Texas U. /Texas U., Dallas /INFN, Turin /Turin U. /INFN, Trieste /Trieste U. /Valencia U. /Victoria U. /Warwick U. /Wisconsin U., Madison

    2011-08-22

    Using a sample of 471 million B{bar B} events collected with the BABAR detector, we study the sum of seven exclusive final states B {yields} X{sub s(d){gamma}}, where X{sub s(d)} is a strange (non-strange) hadronic system with a mass of up to 2.0 GeV/c{sup 2}. After correcting for unobserved decay modes, we obtain a branching fraction for b {yields} d{gamma} of (9.2 {+-} 2.0(stat.) {+-} 2.3(syst.)) x 10{sup -6} in this mass range, and a branching fraction for b {yields} s{gamma} of (23.0 {+-} 0.8(stat.) {+-} 3.0(syst.)) x 10{sup -5} in the same mass range. We find {Beta}(b{yields}d{gamma})/{Beta}(b{yields}s{gamma}) = 0.040 {+-} 0.009(stat.) {+-} 0.010(syst.), from which we determine |V{sub td}/V{sub ts}| = 0.199 {+-} 0.022(stat.) {+-} 0.024(syst.) {+-} 0.002(th.).

  19. Analysis of the cooperative thermal unfolding of the td intron of bacteriophage T4.

    PubMed

    Brion, P; Michel, F; Schroeder, R; Westhof, E

    1999-06-15

    The thermal stability of folded transcripts of the td intron of bacteriophage T4 that carried up to three base substitutions was investigated by temperature gradient gel electrophoresis (TGGE) and UV melting. The unfolding of this autocatalytic group I intron is endothermic and entropically driven. Although the effects of mutations in base pairs follow in most cases the expected order G-C>A-U>G.U>A.C, the extent of global destabilization varies strongly according to the helix in which substitutions are located. Effects are more pronounced in the P7 helix which forms, together with the P3 helix, the central pseudoknot of group I introns. The stability of the tertiary fold was also monitored as a function of ionic concentration and of the nature of the ion. At low ionic strength, the stabilizing effect of divalent ions is independent of the nature of the ion. However, with increasing ionic concentration, stabilization is most pronounced for Mg2+and less for Mn2+with Ca2+having intermediate effects. Ammonium ions stabilize folding with a similar slope, but at concentrations about 400 times higher than divalent ions. The apparent enthalpic change associated with the tertiary structure thermal unfolding increases strongly with increasing concentrations of divalent ions. A similar increase is observed with the monovalent ammonium ions. However, in the presence of NH4+ions, the apparent enthalpy peaks at 2.0 M and decreases beyond.

  20. Dynamic oxidation behavior of TD-NiCr alloy with different surface pretreatments

    NASA Technical Reports Server (NTRS)

    Young, C. T.; Tenney, D. R.; Herring, H. W.

    1975-01-01

    Oxidation tests of TD-NiCr alloy with different surface pretreatments were conducted in a Mach-5 arc-jet at 1200 C and 0.002 lb/sec flowing air environment. The mechanisms responsible for the observed oxidation behavior are examined. The presence of atomic oxygen in the air stream plays a significant role in determining the oxidation characteristic of the alloy. The rate of Cr2O3 vaporization by formation of volatile CrO3 is greatly enhanced by the flowing conditions. The typical microstructure of oxides formed in the dynamic tests consists of an external layer of NiO with a porous mushroom-type morphology, an intermediate layer of NiO and Cr2O3 oxide mixture, and a continuous inner layer of Cr2O3 in contact with the Cr-depleted alloy substrate. Three basic processes underlying the formation of mushroom-type NiO are identified and discussed. The oxidation rate is determined by the rate of vaporization of NiO. Surface pretreatment has a significant effect on the oxidation behavior of the alloy in the early stage of oxidation, but becomes less important as exposure time increases. Mechanical polishing induces surface recrystallization, but promotes the concurrence of external growth of NiO and internal oxidation of the alloy in the dynamic atmosphere.

  1. System Accuracy Evaluation of the GlucoRx Nexus Voice TD-4280 Blood Glucose Monitoring System

    PubMed Central

    Joseph, Franklin

    2014-01-01

    Use of blood glucose (BG) meters in the self-monitoring of blood glucose (SMBG) significantly lowers the risk of diabetic complications. With several BG meters now commercially available, the International Organization for Standardization (ISO) ensures that each BG meter conforms to a set degree of accuracy. Although adherence to ISO guidelines is a prerequisite for commercialization in Europe, several BG meters claim to meet the ISO guidelines yet fail to do so on internal validation. We conducted a study to determine whether the accuracy of the GlucoRx Nexus TD-4280 meter, utilized by our department for its cost-effectiveness, complied with ISO guidelines. 105 patients requiring laboratory blood glucose analysis were randomly selected and reference measurements were determined by the UniCel DxC 800 clinical system. Overall the BG meter failed to adhere to the ≥95% accuracy criterion required by both the 15197:2003 (overall accuracy 92.4%) and 15197:2013 protocol (overall accuracy 86.7%). Inaccurate meters have an inherent risk of over- and/or underestimating the true BG concentration, thereby risking patients to incorrect therapeutic interventions. Our study demonstrates the importance of internally validating the accuracy of BG meters to ensure that its accuracy is accepted by standardized guidelines. PMID:25374434

  2. Development of the Brican TD100 Small Uas and Payload Trials

    NASA Astrophysics Data System (ADS)

    Eggleston, B.; McLuckie, B.; Koski, W. R.; Bird, D.; Patterson, C.; Bohdanov, D.; Liu, H.; Mathews, T.; Gamage, G.

    2015-08-01

    The Brican TD100 is a high performance, small UAS designed and made in Brampton Ontario Canada. The concept was defined in late 2009 and it is designed for a maximum weight of 25 kg which is now the accepted cut-off defining small civil UASs. A very clean tractor propeller layout is used with a lightweight composite structure and a high aspect ratio wing to obtain good range and endurance. The design features and performance of the initial electrically powered version are discussed and progress with developing a multifuel engine version is described. The system includes features enabling operation beyond line of sight (BLOS) and the proving missions are described. The vehicle has been used for aerial photography and low cost mapping using a professional grade Nikon DSLR camera. For forest fire research a FLIR A65 IR camera was used, while for georeferenced mapping a new Applanix AP20 system was calibrated with the Nikon camera. The sorties to be described include forest fire research, wildlife photography of bowhead whales in the Arctic and surveys of endangered caribou in a remote area of Labrador, with all these applications including the DSLR camera.

  3. An Early Pleistocene hominin mandible from Atapuerca-TD6, Spain

    PubMed Central

    Carbonell, E.; Bermúdez de Castro, J. M.; Arsuaga, J. L.; Allue, E.; Bastir, M.; Benito, A.; Cáceres, I.; Canals, T.; Díez, J. C.; van der Made, J.; Mosquera, M.; Ollé, A.; Pérez-González, A.; Rodríguez, J.; Rodríguez, X. P.; Rosas, A.; Rosell, J.; Sala, R.; Vallverdú, J.; Vergés, J. M.

    2005-01-01

    We present a mandible recovered in 2003 from the Aurora Stratum of the TD6 level of the Gran Dolina site (Sierra de Atapuerca, northern Spain). The specimen, catalogued as ATD6-96, adds to the hominin sample recovered from this site in 1994–1996, and assigned to Homo antecessor. ATD6-96 is the left half of a gracile mandible belonging to a probably female adult individual with premolars and molars in place. This mandible shows a primitive structural pattern shared with all African and Asian Homo species. However, it is small and exhibits a remarkable gracility, a trait shared only with the Early and Middle Pleistocene Chinese hominins. Furthermore, none of the mandibular features considered apomorphic in the European Middle and Early Upper Pleistocene hominin lineage are present in ATD6-96. This evidence reinforces the taxonomic identity of H. antecessor and is consistent with the hypothesis of a close relationship between this species and Homo sapiens. PMID:15824320

  4. Positive Selection and Multiple Losses of the LINE-1-Derived L1TD1 Gene in Mammals Suggest a Dual Role in Genome Defense and Pluripotency

    PubMed Central

    Yang, Lei; Neme, Rafik; Wichman, Holly A.; Malik, Harmit S.

    2014-01-01

    Mammalian genomes comprise many active and fossilized retroelements. The obligate requirement for retroelement integration affords host genomes an opportunity to ‘domesticate’ retroelement genes for their own purpose, leading to important innovations in genome defense and placentation. While many such exaptations involve retroviruses, the L1TD1 gene is the only known domesticated gene whose protein-coding sequence is almost entirely derived from a LINE-1 (L1) retroelement. Human L1TD1 has been shown to play an important role in pluripotency maintenance. To investigate how this role was acquired, we traced the origin and evolution of L1TD1. We find that L1TD1 originated in the common ancestor of eutherian mammals, but was lost or pseudogenized multiple times during mammalian evolution. We also find that L1TD1 has evolved under positive selection during primate and mouse evolution, and that one prosimian L1TD1 has ‘replenished’ itself with a more recent L1 ORF1 from the prosimian genome. These data suggest that L1TD1 has been recurrently selected for functional novelty, perhaps for a role in genome defense. L1TD1 loss is associated with L1 extinction in several megabat lineages, but not in sigmodontine rodents. We hypothesize that L1TD1 could have originally evolved for genome defense against L1 elements. Later, L1TD1 may have become incorporated into pluripotency maintenance in some lineages. Our study highlights the role of retroelement gene domestication in fundamental aspects of mammalian biology, and that such domesticated genes can adopt different functions in different lineages. PMID:25211013

  5. Synthesis, characterization, and properties of peroxo-based oxygen-rich compounds for potential use as greener high energy density materials

    NASA Astrophysics Data System (ADS)

    Gamage, Nipuni-Dhanesha Horadugoda

    One main aspect of high energy density material (HEDM) design is to obtain greener alternatives for HEDMs that produce toxic byproducts. Primary explosives lead azide, lead styphnate, and mercury fulminate contain heavy metals that cause heavy metal poisoning. Leaching of the widely used tertiary explosive NH4ClO4 into groundwater has resulted in human exposure to ClO4-- ions, which cause disruptions of thyroid related metabolic pathways and even thyroid cancer. Many research efforts to find replacements have gained little success. Thus, there is a need for greener HEDMs. Peroxo-based oxygen-rich compounds are proposed as a potential new class of greener HEDMs due to the evolution of CO2 and/or CO, H2O, and O 2 as the main decomposition products. Currently, triacetone triperoxide (TATP), diacetone diperoxide (DADP), hexamethylene triperoxide diamine (HMTD), and methyl ethyl ketone peroxide (MEKP) are the only well-studied highly energetic peroxides. However, due to their high impact and friction sensitivities, low thermal stabilities, and low detonation velocities they have not found any civil or military HEDM applications. In this dissertation research, we have synthesized and fully characterized four categories of peroxo-based compounds: tert-butyl peroxides, tert-butyl peroxy esters, hydroperoxides, and peroxy acids to perform a systematic study of their sensitivities and the energetic properties for potential use as greener HEDMs. tert-Butyl peroxides were not sensitive to impact, friction, or electrostatic spark. Hence, tert-butyl peroxides can be described as fairly safe peroxo-based compounds to handle. tert-Butyl peroxy esters were all surprisingly energetic (4896--6003 m/s), despite the low oxygen and nitrogen contents. Aromatic tert -butyl peroxy esters were much lower in impact and friction sensitivities with respect to the known peroxo-based explosives. These are among the first low sensitivity peroxo-based compounds that can be categorized as secondary

  6. Density on Dry Land.

    ERIC Educational Resources Information Center

    Libarkin, Julie C.; Crockett, Cynthia D.; Sadler, Philip M.

    2003-01-01

    Presents activities to dispel student misconceptions about density, particularly as it applies to buoyancy. Finds that misconceptions fall under three categories: (1) size; (2) shape; and (3) material. (NB)

  7. A novel downlink scheduling strategy for traffic communication system based on TD-LTE technology.

    PubMed

    Chen, Ting; Zhao, Xiangmo; Gao, Tao; Zhang, Licheng

    2016-01-01

    There are many existing classical scheduling algorithms which can obtain better system throughput and user equality, however, they are not designed for traffic transportation environment, which cannot consider whether the transmission performance of various information flows could meet comprehensive requirements of traffic safety and delay tolerance. This paper proposes a novel downlink scheduling strategy for traffic communication system based on TD-LTE technology, which can perform two classification mappings for various information flows in the eNodeB: firstly, associate every information flow packet with traffic safety importance weight according to its relevance to the traffic safety; secondly, associate every traffic information flow with service type importance weight according to its quality of service (QoS) requirements. Once the connection is established, at every scheduling moment, scheduler would decide the scheduling order of all buffers' head of line packets periodically according to the instant value of scheduling importance weight function, which calculated by the proposed algorithm. From different scenario simulations, it can be verified that the proposed algorithm can provide superior differentiated transmission service and reliable QoS guarantee to information flows with different traffic safety levels and service types, which is more suitable for traffic transportation environment compared with the existing popularity PF algorithm. With the limited wireless resource, information flow closed related to traffic safety will always obtain priority scheduling right timely, which can help the passengers' journey more safe. Moreover, the proposed algorithm cannot only obtain good flow throughput and user fairness which are almost equal to those of the PF algorithm without significant differences, but also provide better realtime transmission guarantee to realtime information flow.

  8. Letdown valve (anti eroded type for slurry use) on 150 t/d coal liquefaction pilot plant

    SciTech Connect

    Kamada, Mitsushi; Kobayashi, Masatoshi; Yoshida, Haruhiko; Yamagiwa, Hisashi

    1999-07-01

    The letdown valve developed by NEDO has been tested on the 150 t/d coal liquefaction pilot plant using the NEDOL process for more than 6,000 hours of on-coal operation. Several factors affecting the damage of the letdown valve that handled a fluid containing coal-derived oil, catalyst and residue including ash have been evaluated. The countermeasure for the damage has been studied to develop an advanced letdown valve to be used demonstration plant.

  9. A semi-mechanistic integrated toxicokinetic–toxicodynamic (TK/TD) model for arsenic(III) in hepatocytes

    PubMed Central

    Stamatelos, Spyros K.; Androulakis, Ioannis P.; Kong, Ah-Ng Tony; Georgopoulos, Panos G.

    2014-01-01

    Background A systems engineering approach is presented for describing the kinetics and dynamics that are elicited upon arsenic exposure of human hepatocytes. The mathematical model proposed here tracks the cellular reaction network of inorganic and organic arsenic compounds present in the hepatocyte and analyzes the production of toxicologically potent by-products and the signaling they induce in hepatocytes. Methods and results The present modeling effort integrates for the first time a cellular-level semi-mechanistic toxicokinetic (TK) model of arsenic in human hepatocytes with a cellular-level toxicodynamic (TD) model describing the arsenic-induced reactive oxygen species (ROS) burst, the antioxidant response, and the oxidative DNA damage repair process. The antioxidant response mechanism is described based on the Keap1-independent Nuclear Factor-erythroid 2-related factor 2 (Nrf2) signaling cascade and accounts for the upregulation of detoxifying enzymes. The ROS-induced DNA damage is simulated by coupling the TK/TD formulation with a model describing the multistep pathway of oxidative DNA repair. The predictions of the model are assessed against experimental data of arsenite-induced genotoxic damage to human hepatocytes; thereby capturing in silico the mode of the experimental dose–response curve. Conclusions The integrated cellular-level TK/TD model presented here provides significant insight into the underlying regulatory mechanism of Nrf2-regulated antioxidant response due to arsenic exposure. While computational simulations are in a fair good agreement with relevant experimental data, further analysis of the system unravels the role of a dynamic interplay among the feedback loops of the system in controlling the ROS upregulation and DNA damage response. This TK/TD framework that uses arsenic as an example can be further extended to other toxic or pharmaceutical agents. PMID:23069314

  10. Structural materials and components

    NASA Technical Reports Server (NTRS)

    Gagliani, John (Inventor); Lee, Raymond (Inventor)

    1982-01-01

    High density structural (blocking) materials composed of a polyimide filled with glass microballoons and methods for making such materials. Structural components such as panels which have integral edgings and/or other parts made of the high density materials.

  11. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

    PubMed Central

    El-Shishtawy, Reda M.; Elroby, Shaaban A.; Asiri, Abdullah M.; Müllen, Klaus

    2016-01-01

    The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0)), and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh) with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO) were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (−4.26 eV) of the conduction band of TiO2 nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO2 in dye-sensitized solar cells (DSSCs). Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices. PMID:27043556

  12. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies.

    PubMed

    El-Shishtawy, Reda M; Elroby, Shaaban A; Asiri, Abdullah M; Müllen, Klaus

    2016-04-01

    The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0)), and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh) with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO) were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (-4.26 eV) of the conduction band of TiO₂ nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO₂ in dye-sensitized solar cells (DSSCs). Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

  13. New foot remains from the Gran Dolina-TD6 Early Pleistocene site (Sierra de Atapuerca, Burgos, Spain).

    PubMed

    Pablos, Adrián; Lorenzo, Carlos; Martínez, Ignacio; Bermúdez de Castro, José María; Martinón-Torres, María; Carbonell, Eudald; Arsuaga, Juan Luis

    2012-10-01

    This paper presents and describes new foot fossils from the species Homo antecessor, found in level TD6 of the site of Gran Dolina (Sierra de Atapuerca, Burgos, Spain). These new fossils consist of an almost complete left talus (ATD6-95) and the proximal three-quarters of a right fourth metatarsal (ATD6-124). The talus ATD6-95 is tentatively assigned to Hominin 10 of the TD6 sample, an adult male specimen with which the second metatarsal ATD6-70+107 (already published) is also tentatively associated. Analysis of these fossils and other postcranial remains has made possible to estimate a stature similar to those of the specimens from the Middle Pleistocene site of Sima de los Huesos (Sierra de Atapuerca, Burgos, Spain). The morphology of the TD6 metatarsals does not differ significantly from that of modern humans, Neanderthals and the specimens from Sima de los Huesos. Talus ATD6-95, however, differs from the rest of the comparative samples in being long and high, having a long and wide trochlea, and displaying a proportionally short neck.

  14. Effectiveness of rifaximin and fluoroquinolones in preventing travelers’ diarrhea (TD): a systematic review and meta-analysis

    PubMed Central

    2012-01-01

    Background Recent developments related to a safe and effective nonabsorbable antibiotic, rifaximin, and identification of postinfectious irritable bowel syndrome as a frequent sequela call for a need to reconsider the value of primary prevention of traveler’s diarrhea (TD) with antibiotics. Methods Randomized, placebo-controlled, double-blind studies evaluating the effectiveness and safety of rifaximin or a fluoroquinolone chemoprophylaxis against TD were pooled using a random effects model and assessed for heterogeneity. Results The nine studies (four rifaximin and five fluoroquinolone) included resulted in pooled relative risk estimates of 0.33 (95% CI = 0.24–0.45, I2 = 3.1%) and 0.12 (95% CI = 0.07–0.20, I2 =0.0%), respectively. Similar rates of treatment emergent adverse events were found between antibiotic and placebo groups. Conclusions This meta-analysis supports the effectiveness of antibiotics in preventing TD. However, further studies that include prevention of secondary chronic health outcomes among travelers to different geographic regions, and a formal risk-benefit analysis for antibiotic chemoprophylaxis, are needed. PMID:22929178

  15. Isolation and molecular characterization of a novel WIN1/SHN1 ethylene-responsive transcription factor TdSHN1 from durum wheat (Triticum turgidum. L. subsp. durum).

    PubMed

    Djemal, Rania; Khoudi, Habib

    2015-11-01

    Over the last decade, APETALA2/Ethylene Responsive Factor (AP2/ERF) proteins have become the subject of intensive research activity due to their involvement in a variety of biological processes. This research led to the identification of AP2/ERF genes in many species; however, little is known about these genes in durum wheat, one of the most important cereal crops in the world. In this study, a new member of the AP2/ERF transcription factor family, designated TdSHN1, was isolated from durum wheat using thermal asymetric interlaced PCR (TAIL-PCR) method. Protein sequence analysis showed that TdSHN1 contained an AP2/ERF domain of 63 amino acids and a putative nuclear localization signal (NLS). Phylogenetic analysis showed that TdSHN1 belongs to a group Va protein in the ERF subfamily which contains the Arabidopsis ERF proteins (SHN1, SHN2, and SHN3). Expression of TdSHN1 was strongly induced by salt, drought, abscisic acid (ABA), and cold. In planta, TdSHN1 protein was able to activate the transcription of GUS reporter gene driven by the GCC box and DRE element sequences. In addition, TdSHN1 was targeted to the nucleus when transiently expressed in tobacco epidermal cells. In transgenic yeast, overexpression of TdSHN1 increased tolerance to multiple abiotic stresses. Taken together, the results showed that TdSHN1 encodes an abiotic stress-inducible, transcription factor which confers abiotic stress tolerance in yeast. TdSHN1 is therefore a promising candidate for improvement of biotic and abiotic stress tolerance in wheat as well as other crops.

  16. DFT/TD-DFT study of solvent effect as well the substituents influence on the different features of TPP derivatives for PDT application

    NASA Astrophysics Data System (ADS)

    Dulski, Mateusz; Kempa, Marta; Kozub, Patrycja; Wójcik, Justyna; Rojkiewicz, Marcin; Kuś, Piotr; Szurko, Agnieszka; Ratuszna, Alicja; Wrzalik, Roman

    2013-03-01

    Spectral characteristics study of meso-tetraphenylporphyrin derivatives (TPP1 and TPP2) used as photosensitizers for utilization in photodynamic therapy (PDT) has been performed by density functional theory (DFT) and time dependent DFT (TD-DFT) calculations at B3LYP/6-31G(d) level of theory using PCM solvation model. The geometrical parameters of porphyrins have been studied for ground and excited-state geometry to deduce the influence of various substituents as well as solvent effect on the deformation of porphyrin ring. Two theoretical approaches - linear response (LR) and external iteration (EI) - have been performed to replicate absorption and fluorescence emission spectra. Experimental and theoretical investigations have shown that EI method reproduces the absorption energies very well for both singlet-singlet and triplet-triplet transitions, whereas the LR approach is more coherent with experimental fluorescence emission spectra. Spectral features and HOMO-LUMO band gap analysis have shown that TPP1 can be more useful in PDT. Calculations have revealed that two the highest occupied and two the lowest unoccupied molecular orbitals are responsible for the Q-band absorption and are located mainly on the porphyrin ring. In order to verify the substituent effect on the activity of tested compounds in their ground and excited states, the molecular electrostatic potential surfaces have been analyzed.

  17. Two-photon absorption of fluorescent protein chromophores incorporating non-canonical amino acids: TD-DFT screening and classical dynamics.

    PubMed

    Alaraby Salem, M; Brown, Alex

    2015-10-14

    Two-photon spectroscopy of fluorescent proteins is a powerful bio-imaging tool characterized by deep tissue penetration and little damage. However, two-photon spectroscopy has lower sensitivity than one-photon microscopy alternatives and hence a protein with a large two-photon absorption cross-section is needed. We use time-dependent density functional theory (TD-DFT) at the B3LYP/6-31+G(d,p) level of theory to screen twenty-two possible chromophores that can be formed upon replacing the amino-acid Tyr66 that forms the green fluorescent protein (GFP) chromophore with a non-canonical amino acid. A proposed chromophore with a nitro substituent was found to have a large two-photon absorption cross-section (29 GM) compared to other fluorescent protein chromophores as determined at the same level of theory. Classical molecular dynamics are then performed on a nitro-modified fluorescent protein to test its stability and study the effect of the conformational flexibility of the chromophore on its two-photon absorption cross-section. The theoretical results show that the large cross-section is primarily due to the difference between the permanent dipole moments of the excited and ground states of the nitro-modified chromophore. This large difference is maintained through the various conformations assumed by the chromophore in the protein cavity. The nitro-derived protein appears to be very promising as a two-photon absorption probe.

  18. Visualization of electronic density

    DOE PAGES

    Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; ...

    2015-04-22

    An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

  19. The Interface between Neighborhood Density and Optional Infinitives: Normal Development and Specific Language Impairment

    ERIC Educational Resources Information Center

    Hoover, Jill R.; Storkel, Holly L.; Rice, Mabel L.

    2012-01-01

    The effect of neighborhood density on optional infinitives was evaluated for typically developing (TD) children and children with Specific Language Impairment (SLI). Forty children, twenty in each group, completed two production tasks that assessed third person singular production. Half of the sentences in each task presented a dense verb, and…

  20. The Transient 3-D Transport Coupled Code TORT-TD/ATTICA3D for High-Fidelity Pebble-Bed HTGR Analyses

    NASA Astrophysics Data System (ADS)

    Seubert, Armin; Sureda, Antonio; Lapins, Janis; Bader, Johannes; Laurien, Eckart

    2012-01-01

    This article describes the 3D discrete ordinates-based coupled code system TORT-TD/ATTICA3D that aims at steady state and transient analyses of pebble-bed high-temperature gas cooled reactors. In view of increasing computing power, the application of time-dependent neutron transport methods becomes feasible for best estimate evaluations of safety margins. The calculation capabilities of TORT-TD/ATTICA3D are presented along with the coupling approach, with focus on the time-dependent neutron transport features of TORT-TD. Results obtained for the OECD/NEA/NSC PBMR-400 benchmark demonstrate the transient capabilities of TORT-TD/ATTICA3D.

  1. Design of a thin disk amplifier with extraction during pumping for high peak and average power Ti:Sa systems (EDP-TD).

    PubMed

    Chvykov, Vladimir; Nagymihaly, Roland S; Cao, Huabao; Kalashnikov, Mikhail; Osvay, Karoly

    2016-02-22

    Combination of the scheme of extraction during pumping (EDP) and the Thin Disk (TD) technology is presented to overcome the limitations associated with thermal cooling of crystal and transverse amplified spontaneous emission in high average power laser systems based on Ti:Sa amplifiers. The optimized design of high repetition rate 1-10 PW Ti:Sapphire EDP-TD power amplifiers are discussed, including their thermal dynamic behavior.

  2. Absence of Change in Total Daily Energy Expenditure (EE(sub TD)) in Young and Mature Rats During 14 Days of Hypergravity

    NASA Technical Reports Server (NTRS)

    Wade, C. E.; Moran, M. M.; Stein, T. P.; Hoban-Higgins, T. M.; Fuller, P.; Fuller, C. A.; Dalton, Bonnie P. (Technical Monitor)

    1999-01-01

    Effect of age on the response of EE(sub TD) to an increase in gravity was assessed in young (Y; 1.5 month old) and mature (M; 8 month old) Sprague-Dawley rats. Rats were implanted with transmitters to monitor activity, and metabolism was determined by the double labeled water technique. Daily food intake was measured. For each age, rats (n=8 per treatment) were exposed to centrifugation at 2G, or remained at 1G. There was a difference in EE(sub TD) between age groups, 182 plus or minus 11 and 143 plus or minus 5 kcal/kg/day in Y and M, respectively. This difference was attributed in part to a lower activity level in M animals, 48% of Y rats. After day 6 there was no effect on EE(sub TD) of exposure to 2G, or on food intake per 100g BW. Prior studies show a 20% increase in resting EE with hypergravity. In our study the level of activity was reduced to 41% of 1G in both age groups during 2G. For Y at 1G resting EE accounted for 78% of the EE(sub TD) and activity 22%, while at 2G resting EE was 96% of EE(sub TD) and activity 4%. M rats had similar changes. Independent of age, with exposure to hypergravity EE(sub TD) is maintained by behavioral changes.

  3. Improved in silico prediction of carcinogenic potency (TD50) and the risk specific dose (RSD) adjusted Threshold of Toxicological Concern (TTC) for genotoxic chemicals and pharmaceutical impurities.

    PubMed

    Contrera, Joseph F

    2011-02-01

    The Threshold of Toxicological Concern (TTC) is a level of exposure to a genotoxic impurity that is considered to represent a negligible risk to humans. The TTC was derived from the results of rodent carcinogenicity TD50 values that are a measure of carcinogenic potency. The TTC currently sets a default limit of 1.5 μg/day in food contact substances and pharmaceuticals for all genotoxic impurities without carcinogenicity data. Bercu et al. (2010) used the QSAR predicted TD50 to calculate a risk specific dose (RSD) which is a carcinogenic potency adjusted TTC for genotoxic impurities. This promising approach is currently limited by the software used, a combination of MC4PC (www.multicase.com) and a Lilly Inc. in-house software (VISDOM) that is not available to the public. In this report the TD50 and RSD were predicted using a commercially available software, SciQSAR (formally MDL-QSAR, www.scimatics.com) employing the same TD50 training data set and external validation test set that was used by Bercu et al. (2010). The results demonstrate the general applicability of QSAR predicted TD50 values to determine the RSDs for genotoxic impurities and the improved performance of SciQSAR for predicting TD50 values.

  4. Teaching of the subject "density difference caused by salinity", one of the reasons that plays role in the occurrence of currents in straits, seas and oceans by the use of a teaching material

    NASA Astrophysics Data System (ADS)

    Gumussoy, Verim

    2015-04-01

    Large masses of moving water in seas and oceans are called currents. Root causes of currents are steady winds that occur due to the global atmospheric system and the density differences caused by different heat and salinity levels of water masses. Different feeding and evaporation characteristics of seas and oceans result in salinity and density levels. As a result, subsurface currents occur in straits where seas with different salinity and density levels meet and in the nearby seas. The Bosporus in Istanbul where I live and the school I am working at is has these subsurface currents. In the Black Sea where the rivers the Danube, Dnieper, Don, Yesilirmak, Kizilirmak and Sakarya flow into and the evaporation level is less due to the latitude effect, salinity level is less compared to Marmara and Aegean Seas. As Marmara Sea has higher salt amount than Black Sea, there is a great density difference between these two seas. Marmara Sea has a higher concentration of salt and therefore a higher density than Black Sea. And this leads to occurrence of subsurface currents in the Bosporus. I get my students to carry out a small demonstration to help them understand the occurrence of ocean currents and currents in the seas and the Bosporus by the use of a material. We need very simple materials to carry out this demonstration. These are an aquarium, a bowl, water, salt, dye and a mixer. The demonstration is carried out as follows: we put water, salt and dye in the bowl and mix it well. The salt will increase the density of the water and the dye will help distinguish the salty water. Then we put tap water half way to the aquarium and pour the mixture in the bowl to the aquarium slowly. As a result, the colored salty water sinks down due to its higher density, setting an example of a subsurface current. Natural events occur in very long periods by great dynamic systems, making understanding of them difficult. It is important to use different kinds of materials that address to

  5. High-resolution PFPE-based molding techniques for nanofabrication of high-pattern density, sub-20 nm features: a fundamental materials approach.

    PubMed

    Williams, Stuart S; Retterer, Scott; Lopez, Rene; Ruiz, Ricardo; Samulski, Edward T; DeSimone, Joseph M

    2010-04-14

    Several perfluoropolyether (PFPE)-based elastomers for high-resolution replica molding applications are explored. The modulus of the elastomeric materials was increased through synthetic and additive approaches while maintaining relatively low surface tension values (<25 mN/m). Using large area (>4 in.(2)) master templates, we experimentally show the relationship between mold resolution and material properties such as modulus and surface tension for materials used in this study. A composite mold approach was used to form flexible molds out of stiff, high modulus materials that allow for replication of sub-20 nm post structures. Sub-100 nm line grating master templates, formed using e-beam lithography, were used to determine the experimental stability of the molding materials. It was observed that as the feature spacing decreased, high modulus PFPE tetramethacrylate (TMA) composite molds were able to effectively replicate the nanograting structures without cracking or tear-out defects that typically occur with high modulus elastomers.

  6. Density Visualization

    ERIC Educational Resources Information Center

    Keiter, Richard L.; Puzey, Whitney L.; Blitz, Erin A.

    2006-01-01

    Metal rods of high purity for many elements are now commercially available and may be used to construct a display of relative densities. We have constructed a display with nine metal rods (Mg, Al, Ti, V, Fe, Cu, Ag, Pb, and W) of equal mass whose densities vary from 1.74 to 19.3 g cm[superscript -3]. The relative densities of the metals may be…

  7. Relation of structure to mechanical properties of thin thoria dispersion strengthened nickel-chromium (TD-NiCr alloy sheet

    NASA Technical Reports Server (NTRS)

    Whittenberger, J. D.

    1975-01-01

    A study of the relation between structure and mechanical properties of thin TD-NiCr sheet indicated that the elevated temperature tensile, stress-rupture, and creep strength properties depend primarily on the grain aspect ratio and sheet thickness. In general, the strength properties increased with increasing grain aspect ratio and sheet thickness. Tensile testing revealed an absence of ductility at elevated temperatures. A threshold stress for creep appears to exist. Even small amounts of prior creep deformation at elevated temperatures can produce severe creep damage.

  8. PRODUCTION PROCESS MONITORING OF MULTILAYERED MATERIALS USING TIME-DOMAIN TERAHERTZ GAUGES

    SciTech Connect

    Zimdars, David; Duling, Irl; Fichter, Greg; White, Jeffrey

    2010-02-22

    The results of both a laboratory and factory trial of a time-domain terahertz (TD-THz) multi-layer gauge for on-line process monitoring are presented. The TD-THz gauge is demonstrated on a two layer laminated plastic insulation material. The TD-THz gauge simultaneously measured the total and the individual layer thicknesses. Measurements were made while transversely scanning across a 12 foot wide sheet extruded at high speed in a factory environment. The results were analyzed for precision, accuracy, and repeatability; and demonstrated that the TD-THz gauge performed in an equivalent or superior manner to existing ionizing radiation gauges (which measure only one layer). Many dielectric materials (e.g., plastic, rubber, paper, paint) are transparent to THz pulses, and the measurement of a wide range of samples is possible.

  9. Production Process Monitoring of Multilayered Materials Using Time-Domain Terahertz Gauges

    NASA Astrophysics Data System (ADS)

    Zimdars, David; Duling, Irl; Fichter, Greg; White, Jeffrey

    2010-02-01

    The results of both a laboratory and factory trial of a time-domain terahertz (TD-THz) multi-layer gauge for on-line process monitoring are presented. The TD-THz gauge is demonstrated on a two layer laminated plastic insulation material. The TD-THz gauge simultaneously measured the total and the individual layer thicknesses. Measurements were made while transversely scanning across a 12 foot wide sheet extruded at high speed in a factory environment. The results were analyzed for precision, accuracy, and repeatability; and demonstrated that the TD-THz gauge performed in an equivalent or superior manner to existing ionizing radiation gauges (which measure only one layer). Many dielectric materials (e.g., plastic, rubber, paper, paint) are transparent to THz pulses, and the measurement of a wide range of samples is possible.

  10. Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7-tetraazacubane as a novel high energy density material.

    PubMed

    Wang, Fang; Du, Hongchen; Zhang, Jianying; Gong, Xuedong

    2011-10-27

    Studies have suggested that octanitrocubane (ONC) is one of the most powerful non-nuclear high energy density material (HEDM) currently known. 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane (TNTAC) studied in this work may also be a novel HEDM due to its high nitrogen content and crystal density. Density functional theory and molecular mechanics methods have been employed to study the crystal structure, IR spectrum, electronic structure, thermodynamic properties, gas-phase and condensed-phase heat of formation, detonation performance, and pyrolysis mechanism of TNTAC. The TNTAC has a predicted density of about 2.12 g/cm(3), and its detonation velocity (10.42 km/s) and detonation pressure (52.82 GPa) are higher than that of ONC. The crystalline packing is P2(1)2(1)2(1), and the corresponding cell parameters are Z = 4, a = 8.87 Å, b = 8.87 Å, and c = 11.47 Å. Both the density of states of the predicted crystal and the bond dissociation energy of the molecule in gas phase show that the cage C-N bond is the trigger bond during thermolysis. The activation energy of the pyrolysis initiation reaction obtained from the B3LYP/6-311++G(2df,2p) level is 125.98 kJ/mol, which indicates that TNTAC meets the thermal stability request as an exploitable HEDM.

  11. Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materials AgInSe2 and AuInSe2

    NASA Astrophysics Data System (ADS)

    Kim, Namhoon; Martin, Pamela Peña; Rockett, Angus A.; Ertekin, Elif

    2016-04-01

    We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe2 and AuInSe2 using screened-exchange hybrid density functional theory, and compare their properties to those of CuInSe2. For AgInSe2, hybrid density functional theory properly captures several experimentally measured properties, including the increase in the band gap and the change in the direction of the lattice distortion parameter u in comparison to CuInSe2. While the electronic properties of AuInSe2 have not yet been experimentally characterized, we predict it to be a small gap (≈0.15 eV) semiconductor. We also present the phase stability of AgInSe2 and AuInSe2 according to screened-exchange density functional theory, and compare the results to predictions from conventional density functional theory, results tabulated from several online materials data repositories, and experiment (when available). In comparison to conventional density functional theory, the hybrid functional predicts phase stabilities of AgInSe2 in better agreement with experiment: discrepancies in the calculated formation enthalpies are reduced by approximately a factor of 3, from ≈0.20 eV/atom to ≈0.07 eV/atom, similar to the improvement observed for CuInSe2. We further predict that AuInSe2 is not a stable phase, and can only be present under nonequilibrium conditions.

  12. High-performance colossal permittivity materials of (Nb + Er) co-doped TiO2 for large capacitors and high-energy-density storage devices.

    PubMed

    Tse, Mei-Yan; Wei, Xianhua; Hao, Jianhua

    2016-09-21

    The search for colossal permittivity (CP) materials is imperative because of their potential for promising applications in the areas of device miniaturization and energy storage. High-performance CP materials require high dielectric permittivity, low dielectric loss and relatively weak dependence of frequency- and temperature. In this work, we first investigate the CP behavior of rutile TiO2 ceramics co-doped with niobium and erbium, i.e., (Er0.5Nb0.5)xTi1-xO2. Excellent dielectric properties were observed in the materials, including a CP of up to 10(4)-10(5) and a low dielectric loss (tan δ) down to 0.03, which are lower than that of the previously reported co-doped TiO2 CP materials when measured at 1 kHz. Stabilities of frequency and temperature were also accomplished via doping Er and Nb. Valence states of the elements in the material were analyzed using X-ray photoelectron spectroscopy. The Er induced secondary phases were observed using elemental mapping and energy-dispersive spectrometry. Consequently, this work may provide comprehensive guidance to develop high-performance CP materials for fully solid-state capacitor and energy storage applications.

  13. Nuclear structure and dynamics with density functional theory

    NASA Astrophysics Data System (ADS)

    Stetcu, Ionel

    2015-10-01

    Even in the absence of ab initio methods capable of tackling heavy nuclei without restrictions, one can obtain an ab initio description of ground-state properties by means of the density functional theory (DFT), and its extension to superfluid systems in its local variant, the superfluid local density approximation (SLDA). Information about the properties of excited states can be obtained in the same framework by using an extension to the time-dependent (TD) phenomena. Unlike other approaches in which the nuclear structure information is used as a separate input into reaction models, the TD approach treats on the same footing the nuclear structure and dynamics, and is well suited to provide more reliable description for a large number of processes involving heavy nuclei, from the nuclear response to electroweak probes, to nuclear reactions, such as neutron-induced reactions, or nuclear fusion and fission. Such processes, sometimes part of integrated nuclear systems, have important applications in astrophysics, energy production, global security, etc. In this talk, I will present the simulation of a simple reaction, that is the Coulomb excitation of a 238U nucleus, and discuss the application of the TD-DFT formalism to the description of induced fission. I gratefully acknowledge partial support of the U.S. Department of Energy through an Early Career Award of the LANL/LDRD Program.

  14. Computational screening of organic materials towards improved photovoltaic properties

    NASA Astrophysics Data System (ADS)

    Dai, Shuo; Olivares-Amaya, Roberto; Amador-Bedolla, Carlos; Aspuru-Guzik, Alan; Borunda, Mario

    2015-03-01

    The world today faces an energy crisis that is an obstruction to the development of the human civilization. One of the most promising solutions is solar energy harvested by economical solar cells. Being the third generation of solar cell materials, organic photovoltaic (OPV) materials is now under active development from both theoretical and experimental points of view. In this study, we constructed a parameter to select the desired molecules based on their optical spectra performance. We applied it to investigate a large collection of potential OPV materials, which were from the CEPDB database set up by the Harvard Clean Energy Project. Time dependent density functional theory (TD-DFT) modeling was used to calculate the absorption spectra of the molecules. Then based on the parameter, we screened out the top performing molecules for their potential OPV usage and suggested experimental efforts toward their synthesis. In addition, from those molecules, we summarized the functional groups that provided molecules certain spectrum capability. It is hoped that useful information could be mined out to provide hints to molecular design of OPV materials.

  15. Theoretical assessment of the selective fluorescence quenching of 1-amino-8-naphthol-3,6-disulfonic acid (H-Acid) complexes with Zn(2+), Cd(2+), and Hg(2+): A DFT and TD-DFT study.

    PubMed

    Zarabadi-Poor, Pezhman; Barroso-Flores, Joaquín

    2014-12-26

    Density functional theory (DFT) and time-dependent (TD)-DFT calculations at the PBE0/6-31++G** aug-cc-PVDZ (along with corresponding ECP for metal ions) level of theory were carried out to investigate the differences in structure, bonding, and fluorescence behavior of 1-amino-8-naphthol-3,6-disulfonic acid (H-acid) (1) when coordinated to Zn(2+) (2), Cd(2+) (3), and Hg(2+) (4) in a simulated continuous aqueous media (PCM). Ground and excited state calculations were performed on all compounds in order to gain insight on their bonding properties, as well as on their photochemical behavior, since we previously reported that complexation of Hg(2+) quenches the fluorescence properties of ligand (1), while at the same time exhibits a different coordination pattern than the two other remaining complexes. Changes in the excited states' radiative lifetime upon coordination to different metals account for this selective quenching.

  16. Novel Rhodafluors: Synthesis, Photophysical, pH and TD-DFT Studies.

    PubMed

    Patil, Supriya S; Thorat, Kishor G; Mallah, Ramnath; Sekar, Nagaiyan

    2016-11-01

    An efficient protocol for the synthesis of new rhodol derivatives has been developed. The synthesis involves condensation of 2-hydroxy benzophenone derivatives with 1, 3-dihydroxy benzene derivatives in solvents such as ionic liquid (N-methyl-2-pyrrolidonium hydrogen sulfate) and methane sulphonic acid. Both ionic liquid and methane sulphonic acid were found to be promising self-catalyzed solvents to bring out the conversion to form desired rhodols in excellent yields. In N-methyl-2-pyrrolidonium hydrogen sulfate reaction proceeds faster compared to methane sulphonic acid. The new fluorophores are investigated for their photophysical properties in various microenvironments and systematically characterized by means of density functional theory and time dependent density functional theory. Photophysical properties of the new rhodafluors found sensitive towards change in the pH of media and thus can be used as efficient pH sensors.

  17. Use of hGluc/tdTomato pair for sensitive BRET sensing of protease with high solution media tolerance.

    PubMed

    Li, Fengyun; Yu, Junping; Zhang, Zhiping; Cui, Zongqiang; Wang, Dianbing; Wei, Hongping; Zhang, Xian-En

    2013-05-15

    Due to the complicated media, monitoring proteases in real physiological environments is still a big challenge. Bioluminescence resonance energy transfer (BRET) is one of the promising techniques but its application is limited by the susceptibility to buffer composition, which might cause serious errors for the assay. Herein we report a novel combination of BRET pair with humanized Gaussia luciferase (hGluc) and highly bright red fluorescence protein tdTomato for sensitive and robust protease activity determination. As a result, the hGluc/tdTomato BRET pair showed much better tolerance to buffer composition, pH and sample matrices, and wide spectral separation (Δλ:~110 nm). With the protease sensor built with this pair, the detection limit for enterokinase reached 2.1 pM in pure buffer and 3.3 pM in 3% serum. The proposed pair would find broad use in both in vitro and in vivo assays, especially for samples with complicated matrix.

  18. Effects of different amino acids in culture media on surfactin variants produced by Bacillus subtilis TD7.

    PubMed

    Liu, Jin-Feng; Yang, Juan; Yang, Shi-Zhong; Ye, Ru-Qiang; Mu, Bo-Zhong

    2012-04-01

    Surfactin produced by Bacillus subtilis has different variants, which are affected by the composition of substrate available. To demonstrate the effects of amino acids on surfactin variants, B. subtilis TD7 was cultivated under the same conditions but with different amino acids supplied in media, respectively, and the type as well as the proportion of surfactin variants produced was analyzed with electrospray ionization mass spectrometry and gas chromatography-mass spectrometry. The result shows that the addition of different amino acids significantly influences the proportion of surfactin variants with different fatty acids. When Arg, Gln, or Val was added to the culture medium of B. subtilis TD7, the proportion of produced surfactin variants with even β-hydroxy fatty acids significantly increased, while the addition of Cys, His, Ile, Leu, Met, Ser, or Thr enhanced the proportion of surfactin variants with odd β-hydroxy fatty acids markedly. This result may be of some reference value in enhancing the production of specific surfactin variants as well as in the research on the relationship between culture media and the corresponding products of a certain bacterium.

  19. Exposure to 1950-MHz TD-SCDMA Electromagnetic Fields Affects the Apoptosis of Astrocytes via Caspase-3-Dependent Pathway

    PubMed Central

    Li, Guo-qing; Zhang, Zhi-wen; Xue, Jing-hui; Liu, Hong-sheng; Zhu, Heng; Cheng, Ji-de; Liu, Yuan-ling; Li, An-ming; Zhang, Yi

    2012-01-01

    The usage of mobile phone increases globally. However, there is still a paucity of data about the impact of electromagnetic fields (EMF) on human health. This study investigated whether EMF radiation would alter the biology of glial cells and act as a tumor-promoting agent. We exposed rat astrocytes and C6 glioma cells to 1950-MHz TD-SCDMA for 12, 24 and 48 h respectively, and found that EMF exposure had differential effects on rat astroctyes and C6 glioma cells. A 48 h of exposure damaged the mitochondria and induced significant apoptosis of astrocytes. Moreover, caspase-3, a hallmark of apoptosis, was highlighted in astrocytes after 48 h of EMF exposure, accompanied by a significantly increased expression of bax and reduced level of bcl-2. The tumorigenicity assays demonstrated that astrocytes did not form tumors in both control and exposure groups. In contrast, the unexposed and exposed C6 glioma cells show no significant differences in both biological feature and tumor formation ability. Therefore, our results implied that exposure to the EMF of 1950-MHz TD-SCDMA may not promote the tumor formation, but continuous exposure damaged the mitochondria of astrocytes and induce apoptosis through a caspase-3-dependent pathway with the involvement of bax and bcl-2. PMID:22870319

  20. Identification of a Protein Network Interacting with TdRF1, a Wheat RING Ubiquitin Ligase with a Protective Role against Cellular Dehydration1[C][W

    PubMed Central

    Guerra, Davide; Mastrangelo, Anna Maria; Lopez-Torrejon, Gema; Marzin, Stephan; Schweizer, Patrick; Stanca, Antonio Michele; del Pozo, Juan Carlos; Cattivelli, Luigi; Mazzucotelli, Elisabetta

    2012-01-01

    Plants exploit ubiquitination to modulate the proteome with the final aim to ensure environmental adaptation and developmental plasticity. Ubiquitination targets are specifically driven to degradation through the action of E3 ubiquitin ligases. Genetic analyses have indicated wide functions of ubiquitination in plant life; nevertheless, despite the large number of predicted E3s, only a few of them have been characterized so far, and only a few ubiquitination targets are known. In this work, we characterized durum wheat (Triticum durum) RING Finger1 (TdRF1) as a durum wheat nuclear ubiquitin ligase. Moreover, its barley (Hordeum vulgare) homolog was shown to protect cells from dehydration stress. A protein network interacting with TdRF1 has been defined. The transcription factor WHEAT BEL1-TYPE HOMEODOMAIN1 (WBLH1) was degraded in a TdRF1-dependent manner through the 26S proteasome in vivo, the mitogen-activated protein kinase TdWNK5 [for Triticum durum WITH NO LYSINE (K)5] was able to phosphorylate TdRF1 in vitro, and the RING-finger protein WHEAT VIVIPAROUS-INTERACTING PROTEIN2 (WVIP2) was shown to have a strong E3 ligase activity. The genes coding for the TdRF1 interactors were all responsive to cold and/or dehydration stress, and a negative regulative function in dehydration tolerance was observed for the barley homolog of WVIP2. A role in the control of plant development was previously known, or predictable based on homology, for wheat BEL1-type homeodomain1(WBLH1). Thus, TdRF1 E3 ligase might act regulating the response to abiotic stress and remodeling plant development in response to environmental constraints. PMID:22167118

  1. Biochronological implications of the Arvicolidae (Rodentia, Mammalia) from the Lower Pleistocene hominid-bearing level of Trinchera Dolina 6 (TD6, Atapuerca, Spain).

    PubMed

    Cuenca-Bescós, G; Laplana, C; Canudo, J I

    1999-01-01

    Level TD6 of the Trinchera Dolina Section in the railway cutting of the Sierre de Atapuerca (Trinchera del Ferrocarril) has yielded a rich small mammal assemblage (26 species) in association with fossil human remains of Homo antecessor. The arvicolids of TD6 are identified as: Mimomys savini, Microtus seseae, Stenocranius gregaloides, Terricola arvalidens, Iberomys huescarensis, Allophaiomys chalinei, and Pliomys episcopalis. The rodent association also includes large rodents (i.e., Castor fiber, Marmota sp., and Hystrix refossa) and the small Allocricetus sp., Eliomys helleri, Micromys minutus, and Apodemus aff. flavicollis. The small vertebrate remains also include Insectivora (Beremendia fissidens, Sorex sp, Neomys sp., Crocidura sp., Galemys sp., Talpa sp., Erinaceus sp.), Chiroptera (Miniopterus schreibersii, Myotis sp., Rhinolophus sp.), and Lagomorpha (Oryctolagus sp., Lepus sp.), as well as lizards, birds and amphibians. The H. antecessor remains are derived from a 15 cm thick layer at the top of TD6 (TD6-T36-43), where A. chalinei, H. refossa and Marmota sp. do not occur. The paleomagnetic Matuyama/Brunhes boundary is found in the overlying level TD7 of the Gran Dolina Section. On the basis of the arvicolids, TD6 can be referred to the Biharian biochron. The Matuyama/Brunhes boundary is fixed in the late Biharian (Microtus-Mimomys rodent Superzone). The species M. savini (without M. pusillus), as well as the evolutionary stage of Microtus s.l., are characteristic of the Late Biharian. The evolutionary level of the species M. savini, T. arvalidens, S. gregaloides indicates that TD6 is older than West Runton (type Cromerian). In the Trinchera Dolina Section we are able to calibrate, for the first time, the evolutionary level of important biochronological markers with magnetostratigraphy. We propose that a radiation of Microtus s.l., along with the first appearance of primitive S. gregaloides, T. arvalidens and Iberomys, took place just before the Matuyama

  2. Structural materials and components

    NASA Technical Reports Server (NTRS)

    Gagliani, John (Inventor); Lee, Raymond (Inventor)

    1982-01-01

    High density structural (blocking) materials composed of a polyimide filled with glass microballoons. Structural components such as panels which have integral edgings and/or other parts made of the high density materials.

  3. Structural materials and components

    NASA Technical Reports Server (NTRS)

    Gagliani, John (Inventor); Lee, Raymond (Inventor)

    1983-01-01

    High density structural (blocking) materials composed of a polyimide filled with glass microballoons. Structural components such as panels which have integral edgings and/or other parts made of the high density materials.

  4. High-Density 3D-Boron Nitride and 3D-Graphene for High-Performance Nano-Thermal Interface Material.

    PubMed

    Loeblein, Manuela; Tsang, Siu Hon; Pawlik, Matthieu; Phua, Eric Jian Rong; Yong, Han; Zhang, Xiao Wu; Gan, Chee Lip; Teo, Edwin Hang Tong

    2017-02-28

    Compression studies on three-dimensional foam-like graphene and h-BN (3D-C and 3D-BN) revealed their high cross-plane thermal conductivity (62-86 W m(-1) K(-1)) and excellent surface conformity, characteristics essential for thermal management needs. Comparative studies to state-of-the-art materials and other materials currently under research for heat dissipation revealed 3D-foam's improved performance (20-30% improved cooling, temperature decrease by ΔT of 44-24 °C).

  5. Expedient synthesis of novel pregnane-NSAIDs prodrugs, XRD, stereochemistry of their C-20 derivatives by circular dichroism, conformational analysis, their DFT and TD-DFT studies

    NASA Astrophysics Data System (ADS)

    Singh, Ranvijay Pratap; Sharma, Sonia; Kant, Rajni; Amandeep; Singh, Praveer; Sethi, Arun

    2016-02-01

    Four novel pregnane-NSAIDs prodrugs 3β-(2-(6-methoxynaphthalene-2yl) propionoxy)-16α-methoxy-pregn-5-ene-20-one (3), 16α-methoxy-pregn-5-ene-20-one-3yl-2(4-iso butyl phenyl) propanoate (4), 3β-(2-(6-methoxynaphthalene-2yl) propionoxy) 20-hydroxy-16α-methoxy-pregn-5-ene (5) and 20-hydroxy-16α-methoxy-pregn-5-ene-20-one-3yl-2(4-iso butyl phenyl) propanoate (6) have been synthesized. They were analyzed experimentally by spectroscopic techniques like 1H, 13C NMR, FT-IR, UV-visible spectroscopy, mass spectrometry and correlated by theoretical calculations. The structure and conformations of 3 was established by single crystal X-ray diffraction, which crystallized in orthorhombic form having P212121 space group. Absolute configuration of C-20 hydroxy derivatives 5 and 6 was established by circular dichroism (CD) analysis. Conformational analysis of 5 was carried out to determine the most stable conformation. The electronic properties, such as frontier orbitals, band gap energies, oscillator strength and wavelength have been calculated using time dependent density functional theory (TD-DFT). The vibrational wavenumbers have been calculated using DFT method and assigned with the help of potential energy distribution (PED). Global and local reactivity descriptors have been computed to predict reactivity and reactive sites in the molecule. First hyperpolarizability (β0) of synthesized compounds has been computed to evaluate non-linear optical (NLO) response. Molecular electrostatic potential (MEP) for synthesized compounds have also been determined to check their electrophilic or nucleophilic reactivity as well as reaction path.

  6. The Weighted Burgers Vector: a new quantity for constraining dislocation densities and types using electron backscatter diffraction on 2D sections through crystalline materials.

    PubMed

    Wheeler, J; Mariani, E; Piazolo, S; Prior, D J; Trimby, P; Drury, M R

    2009-03-01

    The Weighted Burgers Vector (WBV) is defined here as the sum, over all types of dislocations, of [(density of intersections of dislocation lines with a map) x (Burgers vector)]. Here we show that it can be calculated, for any crystal system, solely from orientation gradients in a map view, unlike the full dislocation density tensor, which requires gradients in the third dimension. No assumption is made about gradients in the third dimension and they may be non-zero. The only assumption involved is that elastic strains are small so the lattice distortion is entirely due to dislocations. Orientation gradients can be estimated from gridded orientation measurements obtained by EBSD mapping, so the WBV can be calculated as a vector field on an EBSD map. The magnitude of the WBV gives a lower bound on the magnitude of the dislocation density tensor when that magnitude is defined in a coordinate invariant way. The direction of the WBV can constrain the types of Burgers vectors of geometrically necessary dislocations present in the microstructure, most clearly when it is broken down in terms of lattice vectors. The WBV has three advantages over other measures of local lattice distortion: it is a vector and hence carries more information than a scalar quantity, it has an explicit mathematical link to the individual Burgers vectors of dislocations and, since it is derived via tensor calculus, it is not dependent on the map coordinate system. If a sub-grain wall is included in the WBV calculation, the magnitude of the WBV becomes dependent on the step size but its direction still carries information on the Burgers vectors in the wall. The net Burgers vector content of dislocations intersecting an area of a map can be simply calculated by an integration round the edge of that area, a method which is fast and complements point-by-point WBV calculations.

  7. Asteroid Densities

    NASA Astrophysics Data System (ADS)

    Britt, D. T.; Yeomans, D.; Housen, K.; Consolmagno, G.

    2005-01-01

    This data set contains a tabulation of asteroid masses, diameters, and bulk densities compiled by D. T. Britt and published in Table 1 of Britt, et al. (2002) [BRITTETAL2002] in the 'Asteroids III' volume.

  8. FD-TD numerical simulation of an entire lightning strike on the C160 aircraft

    NASA Technical Reports Server (NTRS)

    Alliot, J. C.; Grando, J.; Muller, J. D.; Ferrieres, X.

    1991-01-01

    Experimental transient electromagnetic field measurements were performed on a Transall C160 aircraft during in-flight lightning strikes. The data allow a test of the predictive capabilities of a three dimensional time domain finite difference code (ALICE) developed at ONERA in order to investigate lightning-aircraft interactions. Using a transfer function technique in the 3D code, it is shown that a bi-leader attached to an aircraft can be simulated by a linear model, and so the electromagnetic fields can be calculated anywhere on the vehicle. Comparison of experimental and numerical results were made for several lightning strikes. Skin current density and electromagnetic field distributions are discussed in detail.

  9. Average contact temperature and morphological details of the worn surface of copper based materials under high current density sliding against steel

    NASA Astrophysics Data System (ADS)

    Fadin, V. V.; Aleutdinova, M. I.; Kulikova, O. A.

    2016-11-01

    Dry sliding of copper and sintered composites of composition Cu-bearing steel against AISI steel 1045 under electric current of high contact density have been carried out. It is shown that the surface layer of copper and composites undergoes structural changes and tribolayer containing iron, copper and FeO oxide is formed. It is noted that the thin contact layer contains about 40 at % of oxygen and 40 at % Fe. Appearance of signs of a liquid phase is morphological feature of worn surface. It is established that contact temperature does not exceed 300°C. It allows claiming that melting of metals in tribolayer does not happen.

  10. Novel silica surface charge density mediated control of the optical properties of embedded optically active materials and its application for fiber optic pH sensing at elevated temperatures.

    PubMed

    Wang, Congjun; Ohodnicki, Paul R; Su, Xin; Keller, Murphy; Brown, Thomas D; Baltrus, John P

    2015-02-14

    Silica and silica incorporated nanocomposite materials have been extensively studied for a wide range of applications. Here we demonstrate an intriguing optical effect of silica that, depending on the solution pH, amplifies or attenuates the optical absorption of a variety of embedded optically active materials with very distinct properties, such as plasmonic Au nanoparticles, non-plasmonic Pt nanoparticles, and the organic dye rhodamine B (not a pH indicator), coated on an optical fiber. Interestingly, the observed optical response to varying pH appears to follow the surface charge density of the silica matrix for all the three different optically active materials. To the best of our knowledge, this optical effect has not been previously reported and it appears universal in that it is likely that any optically active material can be incorporated into the silica matrix to respond to solution pH or surface charge density variations. A direct application of this effect is for optical pH sensing which has very attractive features that can enable minimally invasive, remote, real time and continuous distributed pH monitoring. Particularly, as demonstrated here, using highly stable metal nanoparticles embedded in an inorganic silica matrix can significantly improve the capability of pH sensing in extremely harsh environments which is of increasing importance for applications in unconventional oil and gas resource recovery, carbon sequestration, water quality monitoring, etc. Our approach opens a pathway towards possible future development of robust optical pH sensors for the most demanding environmental conditions. The newly discovered optical effect of silica also offers the potential for control of the optical properties of optically active materials for a range of other potential applications such as electrochromic devices.

  11. Word Recognition and Nonword Repetition in Children with Language Disorders: The Effects of Neighborhood Density, Lexical Frequency, and Phonotactic Probability

    ERIC Educational Resources Information Center

    Rispens, Judith; Baker, Anne; Duinmeijer, Iris

    2015-01-01

    Purpose: The effects of neighborhood density (ND) and lexical frequency on word recognition and the effects of phonotactic probability (PP) on nonword repetition (NWR) were examined to gain insight into processing at the lexical and sublexical levels in typically developing (TD) children and children with developmental language problems. Method:…

  12. Poly(vinylidene fluoride-co-hexafluoropropylene)-graft-poly(dopamine methacrylamide) copolymers: A nonlinear dielectric material for high energy density storage

    NASA Astrophysics Data System (ADS)

    Rahimabady, Mojtaba; Qun Xu, Li; Arabnejad, Saeid; Yao, Kui; Lu, Li; Shim, Victor P. W.; Gee Neoh, Koon; Kang, En-Tang

    2013-12-01

    A nonlinear dielectric poly(vinylidene fluoride-co-hexafluoropropylene)-graft-poly(dopamine methacrylamide) [P(VDF-HFP)-g-PDMA] graft copolymer with ultra-high energy density of 33 J/cm3 was obtained by thermally initiated radical graft polymerization. It was observed that the dielectric constant of the graft copolymer films was 63% higher than that of P(VDF-HFP), with a large dielectric breakdown strength (>850 MV/m). Theoretical analyses and experimental measurements showed that the significant improvement in the electric polarization was attributed to the introduction of the highly polarizable hydroxyl groups in the PDMA side chains, and the large breakdown strength arose from the strong adhesion bonding of the catechol-containing graft copolymer to the metal electrode.

  13. Non-invasive analysis of swelling in polymer dispersions by means of time-domain(TD)-NMR.

    PubMed

    Nestle, Nikolaus; Häberle, Karl

    2009-11-03

    In this contribution, we discuss the potential of low-field time-domain(TD)-NMR to study the swelling of (aqueous) polymer dispersions by a volatile solvent. Due to the sensitivity of transverse relaxation times (T2) to swelling-induced changes in the molecular dynamics of the polymer component, the effects of swelling can be measured without spectral resolution. The measurement is performed on polymer dispersions in native state with solids contents around 50% in a non-invasive way without separating the polymeric phase and the water phase from each other. Using acetone in two polyurethane (PU) dispersions with different hard phase contents, we explore the sensitivity of the method and present a data evaluation strategy based on multicomponent fitting and proton balancing. Furthermore, we report exchange continualization as a further effect that needs to be taken into account for correct interpretation of the data.

  14. Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations.

    PubMed

    Brasca, Romina; Romero, Marcelo A; Goicoechea, Héctor C; Kelterer, Anne-Marie; Fabian, Walter M F

    2013-11-01

    In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a polarizable continuum model, to produce good performance for the calculated spectra. The lowest energy transitions and the molecular orbital plots were analyzed in detail. The calculated UV spectra are proposed as potential alternatives to initialize the well-known MCR-ALS algorithm, especially when the spectra of the pure analytes are not available. Moreover, it can be a useful strategy for planning an experimental methodology oriented to multiway analysis when the drug species exhibit acid-base properties.

  15. Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations

    NASA Astrophysics Data System (ADS)

    Brasca, Romina; Romero, Marcelo A.; Goicoechea, Héctor C.; Kelterer, Anne-Marie; Fabian, Walter M. F.

    2013-11-01

    In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a polarizable continuum model, to produce good performance for the calculated spectra. The lowest energy transitions and the molecular orbital plots were analyzed in detail. The calculated UV spectra are proposed as potential alternatives to initialize the well-known MCR-ALS algorithm, especially when the spectra of the pure analytes are not available. Moreover, it can be a useful strategy for planning an experimental methodology oriented to multiway analysis when the drug species exhibit acid-base properties.

  16. Observations on the relationship of structure to the mechanical properties of thin TD-NiCr sheet

    NASA Technical Reports Server (NTRS)

    Whittenberger, J. D.

    1976-01-01

    A study of the relationship between structure and mechanical properties of thin TD-NiCr sheet indicated that the elevated temperature tensile, stress-rupture, and creep strength properties are dependent on grain aspect ratio and sheet thickness. In general, the strength properties increase with increasing grain aspect ratio and sheet thickness. Tensile testing revealed an absence of ductility at elevated temperatures (not less than 1144 K). Significant creep damage as determined by subsequent tensile testing at room temperature occurs after very small amounts (less than 0.1%) of prior creep deformation over the temperature range 1144-1477 K. A threshold stress for creep appears to exist. Creep exposure below the threshold stress at T not less than 1366 K results in almost full retention of room temperature tensile properties.

  17. How TK-TD and population models for aquatic macrophytes could support the risk assessment for plant protection products.

    PubMed

    Hommen, Udo; Schmitt, Walter; Heine, Simon; Brock, Theo Cm; Duquesne, Sabine; Manson, Phil; Meregalli, Giovanna; Ochoa-Acuña, Hugo; van Vliet, Peter; Arts, Gertie

    2016-01-01

    This case study of the Society of Environmental Toxicology and Chemistry (SETAC) workshop MODELINK demonstrates the potential use of mechanistic effects models for macrophytes to extrapolate from effects of a plant protection product observed in laboratory tests to effects resulting from dynamic exposure on macrophyte populations in edge-of-field water bodies. A standard European Union (EU) risk assessment for an example herbicide based on macrophyte laboratory tests indicated risks for several exposure scenarios. Three of these scenarios are further analyzed using effect models for 2 aquatic macrophytes, the free-floating standard test species Lemna sp., and the sediment-rooted submerged additional standard test species Myriophyllum spicatum. Both models include a toxicokinetic (TK) part, describing uptake and elimination of the toxicant, a toxicodynamic (TD) part, describing the internal concentration-response function for growth inhibition, and a description of biomass growth as a function of environmental factors to allow simulating seasonal dynamics. The TK-TD models are calibrated and tested using laboratory tests, whereas the growth models were assumed to be fit for purpose based on comparisons of predictions with typical growth patterns observed in the field. For the risk assessment, biomass dynamics are predicted for the control situation and for several exposure levels. Based on specific protection goals for macrophytes, preliminary example decision criteria are suggested for evaluating the model outputs. The models refined the risk indicated by lower tier testing for 2 exposure scenarios, while confirming the risk associated for the third. Uncertainties related to the experimental and the modeling approaches and their application in the risk assessment are discussed. Based on this case study and the assumption that the models prove suitable for risk assessment once fully evaluated, we recommend that 1) ecological scenarios be developed that are also

  18. On the calculation of Δ for electronic excitations in time-dependent density-functional theory

    NASA Astrophysics Data System (ADS)

    Myneni, Hemanadhan; Casida, Mark E.

    2017-04-01

    Excited states are often treated within the context of time-dependent (TD) density-functional theory (DFT), making it important to be able to assign the excited spin-state symmetry. While there is universal agreement on how Δ , the difference between for ground and excited states, should be calculated in a wave-function-like formalism such as the Tamm-Dancoff approximation (TDA), confusion persists as to how to determine the spin-state symmetry of excited states in TD-DFT. We try to clarify the origins of this confusion by examining various possibilities for the parameters (σ1 ,σ2) in the formula

  19. Density functional investigation of mercury and arsenic adsorption on nitrogen doped graphene decorated with palladium clusters: A promising heavy metal sensing material in farmland

    NASA Astrophysics Data System (ADS)

    Zhao, Chunjiang; Wu, Huarui

    2017-03-01

    Density functional theory calculations are carried out to study the adsorption of mercury and arsenic on Pdn (n = 1-6) supported on pyridine-like nitrogen doped graphene (PNG). Owing to the promising sensitivity in trace amounts of atoms or molecules, PNG can be acted as micro-sensor for sensing heavy metals in agriculture soils. Through the analyses of structural and electronic properties of pristine PNG and Pd atom decorated PNG, we find that the most favorable adsorption site for Pd atom is the vacancy site. The analyses of structural and electronic properties reveal that the Pd atom or clusters can enhance the reactivity for Hg and AsH3 adsorption on PNG. The adsorption ability of Hg on Pdn decorated PNG is found to be related to the d-band center (εd) of the Pdn, in which the closer εd of Pdn to the Fermi level, the higher adsorption strength for Hg on Pdn decorated PNG. Moreover, the charge transfer between Pdn and arsenic may constitute arsenic adsorption on Pdn decorated PNG. Further design of highly efficient carbon based sorbents for heavy metals removal should be focused on tailoring εd of adsorbed metals.

  20. Influence of flavour absorption by food-packaging materials (low-density polyethylene, polycarbonate and polyethylene terephthalate) on taste perception of a model solution and orange juice.

    PubMed

    Van Willige, R W G; Linssen, J P H; Legger-Huysman, A; Voragen, A G J

    2003-01-01

    The influence of flavour absorption by low-density polyethylene (LDPE), polycarbonate (PC) and polyethylene terephthalate (PET) on taste perception of a model solution containing seven flavour compounds and orange juice in glass bottles was studied with and without pieces of the respective plastic films after dark storage at 20 degrees C. Owing to absorption, the amount of flavour compounds in the model solution exposed to LDPE decreased substantially. From the model flavour solution valencene was almost completely absorbed by LDPE, followed to a lesser extent by decanal, hexyl acetate, octanal and nonanone. Less flavour compounds were absorbed from the model solution by PC and PET. In contrast to LDPE, valencene was absorbed in the lowest amounts and decanal in the highest. Limonene was readily absorbed from orange juice by LDPE, while myrcene, valencene, pinene and decanal were absorbed in smaller quantities. Only three flavour compounds were absorbed from orange juice by PC and PET in very small amounts: limonene, myrcene and decanal. Although the flavour content between controls and polymer-treated samples differed substantially, the loss of flavour compounds due to absorption by LDPE, PC and PET did not influence taste perception of a model solution and orange juice significantly up to 29 days of dark storage at 20 degrees C as determined by triangular taste panel tests.

  1. An In-situ materials analysis particle probe (MAPP) diagnostic to study particle density control and hydrogenic fuel retention in NSTX

    SciTech Connect

    Allain, Jean-Paul

    2014-09-05

    A new materials analysis particle probe (MAPP) was designed, constructed and tested to develop understanding of particle control and hydrogenic fuel retention in lithium-based plasma-facing surfaces in NSTX. The novel feature of MAPP is an in-situ tool to probe the divertor NSTX floor during LLD and lithium-coating shots with subsequent transport to a post-exposure in-vacuo surface analysis chamber to measure D retention. In addition, the implications of a lithiated graphite-dominated plasma-surface environment in NSTX on LLD performance, operation and ultimately hydrogenic pumping and particle control capability are investigated in this proposal. MAPP will be an invaluable tool for erosion/redeposition simulation code validation.

  2. MOF-derived crumpled-sheet-assembled perforated carbon cuboids as highly effective cathode active materials for ultra-high energy density Li-ion hybrid electrochemical capacitors (Li-HECs).

    PubMed

    Banerjee, Abhik; Upadhyay, Kush Kumar; Puthusseri, Dhanya; Aravindan, Vanchiappan; Madhavi, Srinivasan; Ogale, Satishchandra

    2014-04-21

    Lithium ion hybrid capacitors (Li-HECs) have attracted significant attention for use in next generation advanced energy storage technologies to satisfy the demand of both high power density as well as energy density. Herein we demonstrate the use of very high surface area 3D carbon cuboids synthesized from a metal-organic framework (MOF) as a cathode material with Li₄Ti₅O₁₂ as the anode for high performance Li-HECs. The energy density of the cell is ∼65 W h kg(-1) which is significantly higher than that achievable with commercially available activated carbon (∼36 W h kg(-1)) and a symmetric supercapacitor based on the same MOF-derived carbon (MOF-DC ∼20 W h kg(-1)). The MOF-DC/Li₄Ti₅O₁₂ Li-HEC assembly also shows good cyclic performance with ∼82% of the initial value (∼25 W h kg(-1)) retained after 10,000 galvanostatic cycles under high rate cyclic conditions. This result clearly indicates that MOF-DC is a very promising candidate for future P-HEVs in a Li-HEC configuration.

  3. Fast‐Rate Capable Electrode Material with Higher Energy Density than LiFePO4: 4.2V LiVPO4F Synthesized by Scalable Single‐Step Solid‐State Reaction

    PubMed Central

    Kim, Minkyung; Lee, Seongsu

    2015-01-01

    Use of compounds that contain fluorine (F) as electrode materials in lithium ion batteries has been considered, but synthesizing single‐phase samples of these compounds is a difficult task. Here, it is demonstrated that a simple scalable single‐step solid‐state process with additional fluorine source can obtain highly pure LiVPO4F. The resulting material with submicron particles achieves very high rate capability ≈100 mAh g−1 at 60 C‐rate (1‐min discharge) and even at 200 C‐rate (18 s discharge). It retains superior capacity, ≈120 mAh g−1 at 10 C charge/10 C discharge rate (6‐min) for 500 cycles with >95% retention efficiency. Furthermore, LiVPO4F shows low polarization even at high rates leading to higher operating potential >3.45 V (≈3.6 V at 60 C‐rate), so it achieves high energy density. It is demonstrated for the first time that highly pure LiVPO4F can achieve high power capability comparable to LiFePO4 and much higher energy density (≈521 Wh g−1 at 20 C‐rate) than LiFePO4 even without nanostructured particles. LiVPO4F can be a real substitute of LiFePO4. PMID:27774395

  4. Fast-Rate Capable Electrode Material with Higher Energy Density than LiFePO4: 4.2V LiVPO4F Synthesized by Scalable Single-Step Solid-State Reaction.

    PubMed

    Kim, Minkyung; Lee, Seongsu; Kang, Byoungwoo

    2016-03-01

    Use of compounds that contain fluorine (F) as electrode materials in lithium ion batteries has been considered, but synthesizing single-phase samples of these compounds is a difficult task. Here, it is demonstrated that a simple scalable single-step solid-state process with additional fluorine source can obtain highly pure LiVPO4F. The resulting material with submicron particles achieves very high rate capability ≈100 mAh g(-1) at 60 C-rate (1-min discharge) and even at 200 C-rate (18 s discharge). It retains superior capacity, ≈120 mAh g(-1) at 10 C charge/10 C discharge rate (6-min) for 500 cycles with >95% retention efficiency. Furthermore, LiVPO4F shows low polarization even at high rates leading to higher operating potential >3.45 V (≈3.6 V at 60 C-rate), so it achieves high energy density. It is demonstrated for the first time that highly pure LiVPO4F can achieve high power capability comparable to LiFePO4 and much higher energy density (≈521 Wh g(-1) at 20 C-rate) than LiFePO4 even without nanostructured particles. LiVPO4F can be a real substitute of LiFePO4.

  5. Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.

    PubMed

    Kumar, Amit; Deval, Vipin; Tandon, Poonam; Gupta, Archana; Deepak D'silva, E

    2014-09-15

    A combined experimental and theoretical investigation on FT-IR, FT-Raman, NMR, UV-vis spectra of a chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one (4N4MSP) has been reported. 4N4MSP has two planar rings connected through conjugated double bond and it provides a necessary configuration to show non-linear optical (NLO) response. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set combination. The analysis of the fundamental modes was made with the help of potential energy distribution (PED). Molecular electrostatic potential (MEP) surface was plotted over the geometry primarily for predicting sites and relative reactivities towards electrophilic and nucleophilic attack. The delocalization of electron density of various constituents of the molecule has been discussed with the aid of NBO analysis. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were calculated by time-dependent density functional theory (TD-DFT) and the results complement the experimental findings. The recorded and calculated 1H chemical shifts in gas phase and MeOD solution are gathered for reliable calculations of magnetic properties. Thermodynamic properties like heat capacity (C°p,m), entropy (S°m), enthalpy (H°m) have been calculated for the molecule at the different temperatures. Based on the finite-field approach, the non-linear optical (NLO) parameters such as dipole moment, mean polarizability, anisotropy of polarizability and first order hyperpolarizability of 4N4MSP molecule are calculated. The predicted first hyperpolarizability shows that the molecule has a reasonably good nonlinear optical (NLO) behavior.

  6. Fabrication of very high density fuel pellets of thorium dioxide

    NASA Astrophysics Data System (ADS)

    Shiratori, Tetsuo; Fukuda, Kosaku

    1993-06-01

    Very high density ThO 2 pellets were prepared without binders and lubricants from the ThO 2 powder originated by the thorium oxalate, which was aimed to simplify the fabrication process by skipping a preheat treatment. The as-received ThO 2 powder with a surface area of 4.56 m 2/g was ball-milled up to about 9 m 2/g in order to increase the green pellet density as high as possible. Both of the single-sided and the double-sided pressing were tested in the range from 2 to 5 t/cm 2 in the green pellet formation. Sintering temperature was such low as 1550°C. The pellet prepared in this experiment had a very high density in the range from about 96 to 98% TD without any cracks, in which a difference of the pellet density was not recognized in the single-sided pressing methods.

  7. Imaging Activity in Neurons and Glia with a Polr2a-based and Cre-dependent GCaMP5G-IRES-tdTomato Reporter Mouse

    PubMed Central

    Gee, J. Michael; Smith, Nathan A.; Fernandez, Fernando R.; Economo, Michael N.; Brunert, Daniela; Rothermel, Markus; Morris, S. Craig; Talbot, Amy; Palumbos, Sierra; Ichida, Jennifer M.; Shepherd, Jason D.; West, Peter J.; Wachowiak, Matt; Capecchi, Mario R.; Wilcox, Karen S.; White, John A.; Tvrdik, Petr

    2014-01-01

    SUMMARY New strategies for introducing genetically encoded activity indicators into animal models facilitate the investigation of nervous system function. We have developed the PC::G5-tdT mouse line that expresses the GCaMP5G calcium indicator in a Cre-dependent fashion. Instead of targeting the ROSA26 locus, we inserted the reporter cassette nearby the ubiquitously expressed Polr2a gene without disrupting locus integrity. The indicator was tagged with IRES-tdTomato to aid detection of positive cells. This reporter system is effective in a wide range of developmental and cellular contexts. We recorded spontaneous cortical calcium waves in intact awake newborns and evaluated concentration-dependent responses to odorants in the adult olfactory bulb. Moreover, PC::G5-tdT effectively reports intracellular calcium dynamics in somas and fine processes of astrocytes and microglial cells. Through electrophysiological and behavioral analyses, we determined that GCaMP5G expression had no major impact on nervous system performance. PC::G5-tdT will be instrumental for a variety of brain mapping experiments. PMID:25155958

  8. Analysis of a Proposed Third Generation (3G) Mobile Communication Standard, Time Division - Synchronous Code Division Multiple Access (TD-SCDMA)

    DTIC Science & Technology

    2002-06-01

    provider for cellular communications, dominating 62% of the market with currently over 600 million subscribers. By being backward compatible with this...network, TD-SCDMA will have a great marketing advantage over non-GSM based technology. Currently in the U.S., the cellular service providers AT&T and

  9. History and modern applications of nano-composite materials carrying GA/cm2 current density due to a Bose-Einstein Condensate at room temperature produced by Focused Electron Beam Induced Processing for many extraordinary novel technical applications

    NASA Astrophysics Data System (ADS)

    Koops, Hans W. P.

    2015-12-01

    The discovery of Focused Electron Beam Induced Processing and early applications of this technology led to the possible use of a novel nanogranular material “Koops-GranMat®” using Pt/C and Au/C material. which carries at room temperature a current density > 50 times the current density which high TC superconductors can carry. The explanation for the characteristics of this novel material is given. This fact allows producing novel products for many applications using Dual Beam system having a gas supply and X.Y.T stream data programming and not using GDSII layout pattern control software. Novel products are possible for energy transportation. -distribution.-switching, photon-detection above 65 meV energy for very efficient energy harvesting, for bright field emission electron sources used for vacuum electronic devices like amplifiers for HF electronics, micro-tubes, 30 GHz to 6 THz switching amplifiers with signal to noise ratio >10(!), THz power sources up to 1 Watt, in combination with miniaturized vacuum pumps, vacuum gauges, IR to THz detectors, EUV- and X-Ray sources. Since focusing electron beam induced deposition works also at low energy, selfcloning multibeam-production machines for field emitter lamps, displays, multi-beam - lithography, - imaging, and - inspection, energy harvesting, and power distribution with switches controlling field-emitter arrays for KA of currents but with < 100 V switching voltage are possible. Finally the replacement of HTC superconductors and its applications by the Koops-GranMat® having Koops-Pairs at room temperature will allow the investigation devices similar to Josephson Junctions and its applications now called QUIDART (Quantum interference devices at Room Temperature). All these possibilities will support a revolution in the optical, electric, power, and electronic technology.

  10. Comparative genomics study of polyhydroxyalkanoates (PHA) and ectoine relevant genes from Halomonas sp. TD01 revealed extensive horizontal gene transfer events and co-evolutionary relationships

    PubMed Central

    2011-01-01

    Background Halophilic bacteria have shown their significance in industrial production of polyhydroxyalkanoates (PHA) and are gaining more attention for genetic engineering modification. Yet, little information on the genomics and PHA related genes from halophilic bacteria have been disclosed so far. Results The draft genome of moderately halophilic bacterium, Halomonas sp. TD01, a strain of great potential for industrial production of short-chain-length polyhydroxyalkanoates (PHA), was analyzed through computational methods to reveal the osmoregulation mechanism and the evolutionary relationship of the enzymes relevant to PHA and ectoine syntheses. Genes involved in the metabolism of PHA and osmolytes were annotated and studied in silico. Although PHA synthase, depolymerase, regulator/repressor and phasin were all involved in PHA metabolic pathways, they demonstrated different horizontal gene transfer (HGT) events between the genomes of different strains. In contrast, co-occurrence of ectoine genes in the same genome was more frequently observed, and ectoine genes were more likely under coincidental horizontal gene transfer than PHA related genes. In addition, the adjacent organization of the homologues of PHA synthase phaC1 and PHA granule binding protein phaP was conserved in the strain TD01, which was also observed in some halophiles and non-halophiles exclusively from γ-proteobacteria. In contrast to haloarchaea, the proteome of Halomonas sp. TD01 did not show obvious inclination towards acidity relative to non-halophilic Escherichia coli MG1655, which signified that Halomonas sp. TD01 preferred the accumulation of organic osmolytes to ions in order to balance the intracellular osmotic pressure with the environment. Conclusions The accessibility of genome information would facilitate research on the genetic engineering of halophilic bacteria including Halomonas sp. TD01. PMID:22040376

  11. Characterization of a Unique Cell Population Marked by Transgene Expression in the Adult Cochlea of Nestin-CreERT2/tdTomato-Reporter Mice

    PubMed Central

    Chow, Cynthia L.; Guo, Weixiang; Trivedi, Parul; Zhao, Xinyu; Gubbels, Samuel P.

    2015-01-01

    Hair cells in the adult mammalian cochlea cannot spontaneously regenerate after damage resulting in the permanency of hearing loss. Stem cells have been found to be present in the cochlea of young rodents; however, there has been little evidence for their existence into adulthood. We used nestin-CreERT2/tdTomato-reporter mice to trace the lineage of putative nestin-expressing cells and their progeny in the cochleae of adult mice. Nestin, an intermediate filament found in neural progenitor cells during early development and adulthood, is regarded as a multi-potent and neural stem cell marker. Other investigators have reported its presence in postnatal and young adult rodents; however, there are discrepancies amongst these reports. Using lineage tracing, we documented a robust population of tdTomato-expressing cells and evaluated these cells at a series of adult time points. Upon activation of the nestin promoter, tdTomato was observed just below and medial to the inner hair cell layer. All cells co-localized with the stem cell and cochlear-supporting-cell marker Sox2 as well as the supporting cell and Schwann cell marker Sox10; however, they did not co-localize with the Schwann cell marker Krox20, spiral ganglion marker NF200, or GFAP-expressing supporting cell marker. The cellular identity of this unique population of tdTomato-expressing cells in the adult cochlea of nestin-CreERT2/tdTomato mice remains unclear however these cells may represent a type of supporting cell on the neural aspect of the inner hair cell layer. PMID:25611038

  12. Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Vis, and TD-DFT), and molecular docking of (E)-1-(benzo[d][1, 3]dioxol-6-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

    NASA Astrophysics Data System (ADS)

    Therasa Alphonsa, A.; Loganathan, C.; Athavan Alias Anand, S.; Kabilan, S.

    2017-02-01

    The compound (E)-1-(benzo [d] [1, 3] dioxol-6-yl)-3-(6-methoxy naphthalen-2-yl) prop-2-en-1-one (AKN) was synthesized and characterized by FT-IR, NMR, and UV-Vis spectrometer. The optimized molecular geometry, bond lengths, bond angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the title compound have been investigated by Time dependent- Density Functional Theory (TD-DFT) using a standard B3LYP method with 6-31 G (d, p) basis set available in the Gaussian 09W package. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-independent atomic orbital method (GIAO). Experimental excitation energies of the molecules were matched with the theoretically calculated energies. The atomic charge distributions of the various atoms present in the AKN were obtained by Mulliken charge population analysis. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule. The difference between the observed and scaled frequencies was small. The HOMO to LUMO transition implies an electron density transfer. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) analysis. The calculation results were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. To provide information about the interactions between human cytochrome protein and the novel compound theoretically, docking studies were carried out using Schrödinger software.

  13. A modern human pattern of dental development in lower pleistocene hominids from Atapuerca-TD6 (Spain).

    PubMed

    Bermúdez de Castro, J M; Rosas, A; Carbonell, E; Nicolás, M E; Rodríguez, J; Arsuaga, J L

    1999-03-30

    The study of life history evolution in hominids is crucial for the discernment of when and why humans have acquired our unique maturational pattern. Because the development of dentition is critically integrated into the life cycle in mammals, the determination of the time and pattern of dental development represents an appropriate method to infer changes in life history variables that occurred during hominid evolution. Here we present evidence derived from Lower Pleistocene human fossil remains recovered from the TD6 level (Aurora stratum) of the Gran Dolina site in the Sierra de Atapuerca, northern Spain. These hominids present a pattern of development similar to that of Homo sapiens, although some aspects (e.g., delayed M3 calcification) are not as derived as that of European populations and people of European origin. This evidence, taken together with the present knowledge of cranial capacity of these and other late Early Pleistocene hominids, supports the view that as early as 0.8 Ma at least one Homo species shared with modern humans a prolonged pattern of maturation.

  14. Homology Requirements for Double-Strand Break-Mediated Recombination in a Phage λ-Td Intron Model System

    PubMed Central

    Parker, M. M.; Court, D. A.; Preiter, K.; Belfort, M.

    1996-01-01

    Many group I introns encode endonucleases that promote intron homing by initiating a double-strand break-mediated homologous recombination event. A td intron-phage λ model system was developed to analyze exon homology effects on intron homing and determine the role of the λ 5'-3' exonuclease complex (Redαβ) in the repair event. Efficient intron homing depended on exon lengths in the 35- to 50-bp range, although homing levels remained significantly elevated above nonbreak-mediated recombination with as little as 10 bp of flanking homology. Although precise intron insertion was demonstrated with extremely limiting exon homology, the complete absence of one exon produced illegitimate events on the side of heterology. Interestingly, intron inheritance was unaffected by the presence of extensive heterology at the double-strand break in wild-type λ, provided that sufficient homology between donor and recipient was present distal to the heterologous sequences. However, these events involving heterologous ends were absolutely dependent on an intact Red exonuclease system. Together these results indicate that heterologous sequences can participate in double-strand break-mediated repair and imply that intron transposition to heteroallelic sites might occur at break sites within regions of limited or no homology. PMID:8807281

  15. COST action TD1407: network on technology-critical elements (NOTICE)--from environmental processes to human health threats.

    PubMed

    Cobelo-García, A; Filella, M; Croot, P; Frazzoli, C; Du Laing, G; Ospina-Alvarez, N; Rauch, S; Salaun, P; Schäfer, J; Zimmermann, S

    2015-10-01

    The current socio-economic, environmental and public health challenges that countries are facing clearly need common-defined strategies to inform and support our transition to a sustainable economy. Here, the technology-critical elements (which includes Ga, Ge, In, Te, Nb, Ta, Tl, the Platinum Group Elements and most of the rare-earth elements) are of great relevance in the development of emerging key technologies-including renewable energy, energy efficiency, electronics or the aerospace industry. In this context, the increasing use of technology-critical elements (TCEs) and associated environmental impacts (from mining to end-of-life waste products) is not restricted to a national level but covers most likely a global scale. Accordingly, the European COST Action TD1407: Network on Technology-Critical Elements (NOTICE)-from environmental processes to human health threats, has an overall objective for creating a network of scientists and practitioners interested in TCEs, from the evaluation of their environmental processes to understanding potential human health threats, with the aim of defining the current state of knowledge and gaps, proposing priority research lines/activities and acting as a platform for new collaborations and joint research projects. The Action is focused on three major scientific areas: (i) analytical chemistry, (ii) environmental biogeochemistry and (iii) human exposure and (eco)-toxicology.

  16. A modern human pattern of dental development in Lower Pleistocene hominids from Atapuerca-TD6 (Spain)

    PubMed Central

    Bermúdez de Castro, J. M.; Rosas, A.; Carbonell, E.; Nicolás, M. E.; Rodríguez, J.; Arsuaga, J. L.

    1999-01-01

    The study of life history evolution in hominids is crucial for the discernment of when and why humans have acquired our unique maturational pattern. Because the development of dentition is critically integrated into the life cycle in mammals, the determination of the time and pattern of dental development represents an appropriate method to infer changes in life history variables that occurred during hominid evolution. Here we present evidence derived from Lower Pleistocene human fossil remains recovered from the TD6 level (Aurora stratum) of the Gran Dolina site in the Sierra de Atapuerca, northern Spain. These hominids present a pattern of development similar to that of Homo sapiens, although some aspects (e.g., delayed M3 calcification) are not as derived as that of European populations and people of European origin. This evidence, taken together with the present knowledge of cranial capacity of these and other late Early Pleistocene hominids, supports the view that as early as 0.8 Ma at least one Homo species shared with modern humans a prolonged pattern of maturation. PMID:10097189

  17. Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.

    PubMed

    Carnimeo, Ivan; Cappelli, Chiara; Barone, Vincenzo

    2015-12-05

    A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartree-Fock (HF) and Kohn-Sham (KS) methods has been extended to energies and analytical gradients for MP2, double hybrid functionals, and TD-DFT models, thus allowing the computation of equilibrium structures for excited electronic states together with more accurate results for ground electronic states. After a detailed presentation of the theoretical background and of some implementation details, a number of test cases are analyzed to show that the polarizable embedding model based on fluctuating charges (FQ) is remarkably more accurate than the corresponding electronic embedding based on a fixed charge (FX) description. In particular, a set of electronegativities and hardnesses has been optimized for interactions between QM and FQ regions together with new repulsion-dispersion parameters. After validation of both the numerical implementation and of the new parameters, absorption electronic spectra have been computed for representative model systems including vibronic effects. The results show remarkable agreement with full QM computations and significant improvement with respect to the corresponding FX results. The last part of the article provides some hints about computation of solvatochromic effects on absorption spectra in aqueous solution as a function of the number of FQ water molecules and on the use of FX external shells to improve the convergence of the results. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  18. Tuning of the vinyl groups' spacing at surface of modified silica in preparation of high density imprinted layer-coated silica nanoparticles: a dispersive solid-phase extraction materials for chlorpyrifos.

    PubMed

    Lu, Qing; Chen, Xuemei; Nie, Li; Luo, Jing; Jiang, Huijun; Chen, Lina; Hu, Qin; Du, Shuhu; Zhang, Zhongping

    2010-05-15

    This paper reports the preparation of high density imprinted layer-coated silica nanoparticles toward selective recognition and fast enrichment of chlorpyrifos (CP) from complicated matrices. The molecularly imprinted polymers (MIPs) were successfully coated at the surface of modified silica through using the chemical immovable vinyl groups at the nanoparticles' surface, followed by the graft copolymerization of methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) in the presence of templates CP. It has been demonstrated that the space of end vinyl groups at the surface of silica can be controlled by changing the condition of chemical modification, regulating the thickness of imprinted shells and the density of efficient imprinted sites. After removal of templates by solvent extraction, the recognition sites of CP were created in the polymer coating layer. The CP-imprinted nanoparticles exhibited high recognition selectivity and binding affinity to CP analyte. When the CP-imprinted nanoparticles were used as dispersive solid-phase extraction (dSPE) materials, the high recovery yields of 76.1-93.5% from various spiked samples with only 1microg/mL analyte were achieved by one-step extraction. These results reported herein provide the possibility for the separation and enrichment of CP from complicated matrices by the molecular imprinting modification at the surface of common silica nanoparticles.

  19. Density waves in granular flow

    NASA Astrophysics Data System (ADS)

    Herrmann, H. J.; Flekkøy, E.; Nagel, K.; Peng, G.; Ristow, G.

    Ample experimental evidence has shown the existence of spontaneous density waves in granular material flowing through pipes or hoppers. Using Molecular Dynamics Simulations we show that several types of waves exist and find that these density fluctuations follow a 1/f spectrum. We compare this behaviour to deterministic one-dimensional traffic models. If positions and velocities are continuous variables the model shows self-organized criticality driven by the slowest car. We also present Lattice Gas and Boltzmann Lattice Models which reproduce the experimentally observed effects. Density waves are spontaneously generated when the viscosity has a nonlinear dependence on density which characterizes granular flow.

  20. Pharmacodynamics of TD-1792, a novel glycopeptide-cephalosporin heterodimer antibiotic used against Gram-positive bacteria, in a neutropenic murine thigh model.

    PubMed

    Hegde, Sharath S; Okusanya, Olanrewaju O; Skinner, Robert; Shaw, Jeng-Pyng; Obedencio, Glenmar; Ambrose, Paul G; Blais, Johanne; Bhavnani, Sujata M

    2012-03-01

    TD-1792 is a novel glycopeptide-cephalosporin heterodimer investigational antibiotic that displays potent bactericidal effects against clinically relevant Gram-positive organisms in vitro. The present studies evaluated the in vivo pharmacokinetics (PK) and pharmacodynamics (PD) of TD-1792 in the neutropenic murine thigh infection animal model. TD-1792, dosed subcutaneously (SC), produced dose-dependent reduction in the thigh bacterial burden of several organisms, including methicillin-susceptible and -resistant strains of Staphylococcus aureus and Staphylococcus epidermidis (MSSA, MRSA, MSSE, MRSE, respectively), penicillin-susceptible strains of Streptococcus pneumoniae (PSSP), Streptococcus pyogenes, and vancomycin-intermediate-susceptible Staphylococcus aureus (VISA). In single-dose efficacy studies, the 1-log(10) CFU kill effective dose (ED(1-log kill)) estimates for TD-1792 ranged from 0.049 to 2.55 mg/kg of body weight administered SC, and the bacterial burden was reduced by up to 3 log(10) CFU/g from pretreatment values. Against S. aureus ATCC 33591 (MRSA), the total 24-h log(10) stasis dose (ED(stasis)) and ED(1-logkill) doses for TD-1792 were 0.53 and 1.11 mg/kg/24 h, respectively, compared to 23.4 and 54.6 mg/kg/24 h for vancomycin, indicating that TD-1762 is 44- to 49-fold more potent than vancomycin. PK-PD analysis of data from single-dose and dose-fractionation studies for MRSA (ATCC 33591) demonstrated that the total-drug 24-h area under the concentration-time curve-to-MIC ratio (AUC/MIC ratio) was the best predictor of efficacy (r(2) = 0.826) compared to total-drug maximum plasma concentration of drug-to-MIC ratio (Cmax/MIC ratio; r(2) = 0.715) and percent time that the total-drug plasma drug concentration remains above the MIC (%Time>MIC; r(2) = 0.749). The magnitudes of the total-drug AUC/MIC ratios associated with net bacterial stasis, a 1-log(10) CFU reduction from baseline and near maximal effect, were 21.1, 37.2, and 51.8, respectively. PK

  1. Tetanus, Diphtheria (Td) Vaccine

    MedlinePlus

    Decavac® (as a combination product containing Diphtheria, Tetanus Toxoids) ... Tenivac® (as a combination product containing Diphtheria, Tetanus Toxoids) ... Why get vaccinated?Tetanus and diphtheria are very serious diseases. They are rare in the United States today, but people who do become ...

  2. Amorphous LiCoO2sbnd Li2SO4 active materials: Potential positive electrodes for bulk-type all-oxide solid-state lithium batteries with high energy density

    NASA Astrophysics Data System (ADS)

    Nagao, Kenji; Hayashi, Akitoshi; Deguchi, Minako; Tsukasaki, Hirofumi; Mori, Shigeo; Tatsumisago, Masahiro

    2017-04-01

    Newly amorphous Li2-x/100Cox/100S1-x/100O4-x/50 (xLiCoO2·(100-x)Li2SO4 (mol%)) positive electrode active materials are synthesized using mechanochemical techniques. SEM observation indicates that average radii of the Li1.2Co0.8S0.2O2.4 (80LiCoO2·20Li2SO4 (mol%)) particles are about 3 μm. HR-TEM images indicate that the particles comprise nano-crystalline and amorphous phases. The crystalline phase is attributable to cubic LiCoO2 phase. These active materials exhibit a high electronic conductivity of around 10-5-10-1 S cm-1 and an ionic conductivity of around 10-7-10-6 S cm-1 at room temperature. Bulk-type all-oxide solid-state cells (Lisbnd In alloy/Li3BO3-based glass-ceramic electrolyte/amorphous Li2-x/100Cox/100S1-x/100O4-x/50) are fabricated by pressing at room temperature without high temperature sintering. Although the cell with the milled LiCoO2 shows no capacity, the cell using the Li1.2Co0.8S0.2O2.4 electrode with no conductive components (ca. 150 μm thickness) operates as a secondary battery at 100 °C, with an average discharge potential of 3.3 V (vs. Li+/Li) and discharge capacity of 163 mAh g-1. A positive electrode with large amounts of active materials is suitable for achieving high energy density in all-solid-state batteries. These newly synthesized amorphous Li2-x/100Cox/100S1-x/100O4-x/50 electrodes with ionic and electronic conductivities and good processability meet that demand.

  3. Photoreduction of oxoisoaporphines by amines: laser flash and steady-state photolysis, pulse radiolysis, and TD-DFT studies.

    PubMed

    De la Fuente, Julio R; Aliaga, Christian; Poblete, Cristian; Zapata, Gerald; Jullian, Carolina; Saitz, Claudio; Cañete, Alvaro; Kciuk, Gabriel; Sobarzo-Sanchez, Eduardo; Bobrowski, Krzysztof

    2009-07-09

    Photoreduction of oxoisoaporphine (OIA) (1-aza-benzo-[de]anthracen-7-one) and its 5-methoxy (5-MeO-OIA) derivative by selected amines (two non-alpha-hydrogen-donating amines (1,4-diaza[2.2.2]-bicyclooctane (DABCO) and 2,2,6,6-tetramethylpiperidine (TMP)) and three alpha-hydrogen-donating amines (triethylamine (TEA), diethylmethylamine (DEMA), and dimethylethylamine (DMEA))) has been studied in deaerated neat acetonitrile solutions using laser flash and steady-state photolysis. The triplet excited states of OIA and 5-MeO-OIA are characterized by intense absorption maxima located at lambda(max) = 450 nm and lifetimes of 34.7 +/- 0.5 and 44.6 +/- 0.4 micros, respectively. In the presence of tertiary amines, both triplets are quenched with a rate constant that varies from the near diffusion limit (>10(9) M(-1) s(-1)) to a rather low value (approximately 10(7) M(-1) s(-1)) and shows the expected dependence on the reduction potential for one-electron-transfer reactions. The transient absorption spectra observed after quenching of the respective triplet states are characterized by distinct absorption maxima located at lambda(max) = 480 and 490 nm (for OIA and 5-MeO-OIA, respectively) and accompanied by broad shoulders in the range of 510-560 nm. They were assigned to either solvent-separated radical ion pairs and/or isolated radical anions. In the presence of alpha-hydrogen-donating amines these species undergo protonation that leads to the formation of neutral hydrogenated radicals A1H(*)/A2H(*) with two possible sites of protonation, N and O atoms. Pulse radiolysis and molecular modeling together with TD-DFT calculations were used to support the conclusions about the origin of transients.

  4. Proceedings of the fourth annual conference on fossil energy materials

    SciTech Connect

    Judkins, R.R.; Braski, D.N.

    1990-08-01

    The Fourth Annual Conference on Fossil Energy Materials was held in Oak Ridge, Tennessee, on may 15--17, 1990. The meeting was sponsored by the US Department of Energy's Office of Fossil Energy through the Advanced Research and Technology Development (AR TD) Materials Program, and ASM International. The objective of the AR TD Materials Program is to conduct research and development on materials for longer-term fossil energy applications as well as for generic needs of various fossil fuel technologies. The work is divided into the following categories: (1) Ceramics, (2) New Alloys, (3) Corrosion and Erosion, and (4) Technology Assessment and Technology Transfer. Individual projects are processed separately for the data bases.

  5. Hemodynamic and EEG Time-Courses During Unilateral Hand Movement in Patients with Cortical Myoclonus. An EEG-fMRI and EEG-TD-fNIRS Study.

    PubMed

    Visani, E; Canafoglia, L; Gilioli, I; Sebastiano, D Rossi; Contarino, V E; Duran, D; Panzica, F; Cubeddu, R; Contini, D; Zucchelli, L; Spinelli, L; Caffini, M; Molteni, E; Bianchi, A M; Cerutti, S; Franceschetti, S; Torricelli, A

    2015-11-01

    Multimodal human brain mapping has been proposed as an integrated approach capable of improving the recognition of the cortical correlates of specific neurological functions. We used simultaneous EEG-fMRI (functional magnetic resonance imaging) and EEG-TD-fNIRS (time domain functional near-infrared spectroscopy) recordings to compare different hemodynamic methods with changes in EEG in ten patients with progressive myoclonic epilepsy and 12 healthy controls. We evaluated O2Hb, HHb and Blood oxygen level-dependent (BOLD) changes and event-related desynchronization/synchronization (ERD/ERS) in the α and β bands of all of the subjects while they performed a simple motor task. The general linear model was used to obtain comparable fMRI and TD-fNIRS activation maps. We also analyzed cortical thickness in order to evaluate any structural changes. In the patients, the TD-NIRS and fMRI data significantly correlated and showed a significant lessening of the increase in O2Hb and the decrease in BOLD. The post-movement β rebound was minimal or absent in patients. Cortical thickness was moderately reduced in the motor area of the patients and correlated with the reduction in the hemodynamic signals. The fMRI and TD-NIRS results were consistent, significantly correlated and showed smaller hemodynamic changes in the patients. This finding may be partially attributable to mild cortical thickening. However, cortical hyperexcitability, which is known to generate myoclonic jerks and probably accounts for the lack of EEG β-ERS, did not reflect any increased energy requirement. We hypothesize that this is due to a loss of inhibitory neuronal components that typically fire at high frequencies.

  6. Nucleophilic selectivity as a determinant of carcinogenic potency (TD50) in rodents: a comparison of mono- and bi-functional alkylating agents and vinyl chloride metabolites.

    PubMed

    Barbin, A; Bartsch, H

    1989-11-01

    Using published data, the carcinogenic potency (TD50) in rodents of a series of monofunctional alkylating agents, bifunctional antitumor drugs and the vinyl chloride (VC) metabolites chloroethylene oxide (CEO) and chloroacetaldehyde (CAA) was compared to their nucleophilic selectivity (Swain and Scott's constant s or initial ratio of 7-/O6-alkylguanine in DNA). A positive correlation between the log of TD50 estimates and the s values for a series of 14, mostly monofunctional, alkylating agents was observed. This linear relationship also included 2 bifunctional chloroethylnitrosoureas, although their carcinogenic potency was compared to their initial 7-/O6-alkylguanine ratio rather than their s values (n = 16, r = 0.91, p less than 0.005). In addition, the carcinogenic potency of 2 alkyl sulfates, which is not yet known accurately, may correlate with their nucleophilic selectivity through the same relationship. By contrast, 2 methyl halides and 5 bifunctional antitumor drugs (nitrogen mustards and azyridinyl derivatives) did not follow this linear relationship: at similar nucleophilic selectivity, they were more potent carcinogens than the above 18 alkylating agents; this may hold true for CEO and CAA too, although further carcinogenicity experiments are needed to calculate their precise TD50 values. The possible molecular mechanisms involved in tumor induction by these agents are discussed on the basis of these findings. Comparison of the estimated TD50 for CEO, CAA and VC in rodents confirms that CEO is the ultimate carcinogenic metabolite of VC and suggests that only a very small proportion of metabolically generated CEO is available for DNA alkylation in vivo.

  7. The role of carnivores and their relationship to hominin settlements in the TD6-2 level from Gran Dolina (Sierra de Atapuerca, Spain)

    NASA Astrophysics Data System (ADS)

    Saladié, Palmira; Rodríguez-Hidalgo, Antonio; Huguet, Rosa; Cáceres, Isabel; Díez, Carlos; Vallverdú, Josep; Canals, Antoni; Soto, María; Santander, Boris; Bermúdez de Castro, José María; Arsuaga, Juan Luis; Carbonell, Eudald

    2014-06-01

    Pleistocene level TD6-2 of the Gran Dolina site (Sierra de Atapuerca, Spain) is the result of anthropogenic accumulation. Hominin groups occupied the cave as a home base, where they brought in, butchered and consumed the carcasses of ungulates and other hominins. In this paper, we reassess the role of carnivores in the formation and/or modification of the assemblage. We employed different methods to explore the scenario in which the TD6-2 assemblage was formed: (1) identifying the actor responsible for tooth marks; (2) determining the frequency of carnivore tooth marks and their distribution; (3) identifying the co-occurrence of modifications (butchering marks and carnivore tooth marks); (4) calculating the percentage of change and the epiphysis to shaft ratio. Carnivore tooth marks are scarce, as is the co-occurrence of hominin and carnivore modifications. However, not all tooth marks have been attributed to a particular agent due to the high equifinality between human and carnivore tooth marks. For these reasons, the frequency of tooth marks and the co-occurrence of modifications have been of little help in interpreting the role of carnivores. Axial skeletal remains and the epiphyses of the long bones are in large part missing. The percentage of change and the epiphysis to shaft ratio suggest moderate carnivore ravaging activity. Our data indicate that the role of carnivores in TD6-2 seems to have had an impact on the original assemblage after hominins had extracted a large amount of nutrients from the carcasses. Cannibalized hominin remains showed no carnivore tooth marks and have a greater presence of low survival bones compared to ungulate remains. These findings point to a different taphonomic history suggesting that TD6-2 represents a succession of settlements having different characteristics.

  8. Time-Domain Nuclear Magnetic Resonance (TD-NMR) and Chemometrics for Determination of Fat Content in Commercial Products of Milk Powder.

    PubMed

    Nascimento, Paloma Andrade Martins; Barsanelli, Paulo Lopes; Rebellato, Ana Paula; Pallone, Juliana Azevedo Lima; Colnago, Luiz Alberto; Pereira, Fabíola Manhas Verbi

    2017-03-01

    This study shows the use of time-domain (TD)-NMR transverse relaxation (T2) data and chemometrics in the nondestructive determination of fat content for powdered food samples such as commercial dried milk products. Most proposed NMR spectroscopy methods for measuring fat content correlate free induction decay or echo intensities with the sample's mass. The need for the sample's mass limits the analytical frequency of NMR determination, because weighing the samples is an additional step in this procedure. Therefore, the method proposed here is based on a multivariate model of T2 decay, measured with Carr-Purcell-Meiboom-Gill pulse sequence and reference values of fat content. The TD-NMR spectroscopy method shows high correlation (r = 0.95) with the lipid content, determined by the standard extraction method of Bligh and Dyer. For comparison, fat content determination was also performed using a multivariate model with near-IR (NIR) spectroscopy, which is also a nondestructive method. The advantages of the proposed TD-NMR method are that it (1) minimizes toxic residue generation, (2) performs measurements with high analytical frequency (a few seconds per analysis), and (3) does not require sample preparation (such as pelleting, needed for NIR spectroscopy analyses) or weighing the samples.

  9. Generation of Knock-In Pigs Carrying Oct4-tdTomato Reporter through CRISPR/Cas9-Mediated Genome Engineering.

    PubMed

    Lai, Sisi; Wei, Shu; Zhao, Bentian; Ouyang, Zhen; Zhang, Quanjun; Fan, Nana; Liu, Zhaoming; Zhao, Yu; Yan, Quanmei; Zhou, Xiaoqing; Li, Li; Xin, Jige; Zeng, Yangzhi; Lai, Liangxue; Zou, Qingjian

    2016-01-01

    The porcine pluripotent cells that can generate germline chimeras have not been developed. The Oct4 promoter-based fluorescent reporter system, which can be used to monitor pluripotency, is an important tool to generate authentic porcine pluripotent cells. In this study, we established a porcine Oct4 reporter system, wherein the endogenous Oct4 promoter directly controls red fluorescent protein (RFP). 2A-tdTomato sequence was inserted to replace the stop codon of the porcine Oct4 gene by homogenous recombination (HR). Thus, the fluorescence can accurately show the activation of endogenous Oct4. Porcine fetal fibroblast (PFF) lines with knock-in (KI) of the tdTomato gene in the downstream of endogenous Oct4 promoter were achieved using the CRISPR/CAS9 system. Transgenic PFFs were used as donor cells for somatic cell nuclear transfer (SCNT). Strong RFP expression was detected in the blastocysts and genital ridges of SCNT fetuses but not in other tissues. Two viable transgenic piglets were also produced by SCNT. Reprogramming of fibroblasts from the fetuses and piglets by another round of SCNT resulted in tdTomato reactivation in reconstructed blastocysts. Result indicated that a KI porcine reporter system to monitor the pluripotent status of cells was successfully developed.

  10. Comparison of density determination of liquid samples by density meters

    NASA Astrophysics Data System (ADS)

    Buchner, C.; Wolf, H.; Vámossy, C.; Lorefice, S.; Lenard, E.; Spohr, I.; Mares, G.; Perkin, M.; Parlic-Risovic, T.; Grue, L.-L.; Tammik, K.; van Andel, I.; Zelenka, Z.

    2016-01-01

    Hydrostatic density determinations of liquids as reference material are mainly performed by National Metrology Institutes to provide means for calibrating or checking liquid density measuring instruments such as oscillation-type density meters. These density meters are used by most of the metrology institutes for their calibration and scientific work. The aim of this project was to compare the results of the liquid density determination by oscillating density meters of the participating laboratories. The results were linked to CCM.D.K-2 partly via Project EURAMET.M.D.K-2 (1019) "Comparison of liquid density standards" by hydrostatic weighing piloted by BEV in 2008. In this comparison pentadecane, water and of oil with a high viscosity were measured at atmospheric pressure using oscillation type density meter. The temperature range was from 15 °C to 40 °C. The measurement results were in some cases discrepant. Further studies, comparisons are essential to explore the capability and uncertainty of the density meters Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  11. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theory.

    PubMed

    Jesser, Anton; Rohrmüller, Martin; Schmidt, Wolf Gero; Herres-Pawlis, Sonja

    2014-01-05

    We report a comprehensive computational benchmarking of the structural and optical properties of a bis(chelate) copper(I) guanidine-quinoline complex. Using various (TD-)DFT flavors a strong influence of the basis set is found. Moreover, the amount of exact exchange shifts metal-to-ligand bands by 1 eV through the absorption spectrum. The BP86/6-311G(d) and B3LYP/def2-TZVP functional/basis set combinations were found to yield results in best agreement with the experimental data. In order to probe the general applicability of TD-DFT to excitations of copper bis(chelate) charge-transfer (CT) systems, we studied a small model system that on the one hand is accessible to methods of many-body perturbation theory (MBPT) but still contains simple guanidine and imine groups. These calculations show that large quasiparticle energies of the order of several electronvolts are largely offset by exciton binding energies for optical excitations and that TD-DFT excitation energies deviate from MBPT results by at most 0.5 eV, further corroborating the reliability of our TD-DFT results. The latter result in a multitude of MLCT bands ranging from the visible region at 3.4 eV into the UV at 5.5 eV for the bis(chelate) complex. Molecular orbital analysis provided insight into the CT within these systems but gave mixed transitions. A meaningful transition assignment is possible, however, by using natural transition orbitals. Additionally, we performed a thorough conformational analysis as the correct description of the copper coordination is crucial for the prediction of optical spectra. We found that DFT identifies the correct conformational minimum and that the MLCTs are strongly dependent on the torsion of the chelate angles at the copper center. From the results, it is concluded that extensive benchmarking allows for the quantitative analyses of the CT behavior of copper bis(chelate) complexes within TD-DFT.

  12. High Energy Density Capacitors

    SciTech Connect

    2010-07-01

    BEEST Project: Recapping is developing a capacitor that could rival the energy storage potential and price of today’s best EV batteries. When power is needed, the capacitor rapidly releases its stored energy, similar to lightning being discharged from a cloud. Capacitors are an ideal substitute for batteries if their energy storage capacity can be improved. Recapping is addressing storage capacity by experimenting with the material that separates the positive and negative electrodes of its capacitors. These separators could significantly improve the energy density of electrochemical devices.

  13. Electronic, bonding, and optical properties of 1d [CuCN]n (n = 1-10) chains, 2d [CuCN]n (n = 2-10) nanorings, and 3d [Cun (CN)n ]m (n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methods.

    PubMed

    Tsipis, Athanassios C; Stalikas, Alexandros V

    2015-06-30

    The electronic, bonding, and photophysical properties of one-dimensional [CuCN](n) (n = 1-10) chains, 2-D [CuCN](n) (n = 2-10) nanorings, and 3-D [Cu(n)(CN)(n)](m) (n = 4, m = 2, 3; n = 10, m = 2) tubes are investigated by means of a multitude of computational methodologies using density functional theory (DFT) and time-dependent-density-functional theory (TD-DFT) methods. The calculations revealed that the 2-D [CuCN](n) (n = 2-10) nanorings are more stable than the respective 1-D [CuCN](n) (n = 2-10) linear chains. The 2-D [CuCN](n) (n = 2-10) nanorings are predicted to form 3-D [Cun (CN)(n)](m) (n = 4, m = 2, 3; n = 10, m = 2) tubes supported by weak stacking interactions, which are clearly visualized as broad regions in real space by the 3D plots of the reduced density gradient. The bonding mechanism in the 1-D [CuCN](n) (n = 1-10) chains, 2-D [CuCN](n) (n = 2-10) nanorings, and 3-D [Cu(n)(CN)(n)](m) (n = 4, m = 2, 3; n = 10, m = 2) tubes are easily recognized by a multitude of electronic structure calculation approaches. Particular emphasis was given on the photophysical properties (absorption and emission spectra) of the [CuCN](n) chains, nanorings, and tubes which were simulated by TD-DFT calculations. The absorption and emission bands in the simulated TD-DFT absorption and emission spectra have thoroughly been analyzed and assignments of the contributing principal electronic transitions associated to individual excitations have been made.

  14. Constraining |V(td)|/|V(ts)| Using Radiative Penguin B -> V(K*/rho/omega)gamma Decays

    SciTech Connect

    Tan, Ping; /Wisconsin U., Madison

    2006-03-08

    Exclusive radiative penguin B decays, B {yields} (K*{sup 0}/K*{sup +}) and B {yields} ({rho}/{omega}){gamma}, are flavor-changing neutral-current (FCNC) processes. Studies of these decays are of special interest in testing Standard Model (SM) predictions and searching for other beyond-the-SM FCNC interactions. Using 89 x 10{sup 6} B{bar B} pairs from BABAR, we measure the branching fraction ({Beta}), CP-asymmetry ({Alpha}), and isospin asymmetry ({Delta}{sub 0-}) of B {yields} (K*{sup 0}/K*{sup +}){gamma} as follows: {Beta}(B{sup 0} {yields} K*{sup 0}{gamma}) = 3.92 {+-} 0.20(stat.) {+-} 0.24(syst.); {Beta}(B{sup +} {yields} K*{sup +}{gamma}) = 3.87 {+-} 0.28(stat.) {+-} 0.26(syst.); {Alpha}(B {yields} K*{gamma}) = -0.013 {+-} 0.36(stat.) {+-} 0.10(syst.); {Delta}{sub 0-}(B {yields} K*{gamma}) = 0.050 {+-} 0.045(stat.) {+-} 0.028(syst.) {+-} 0.024(R{sup +/0}). The 90% confidence intervals for the CP-asymmetry and the isospin-asymmetry in the B {yields} K*{gamma} decay are given as: -0.074 < {Alpha}(B {yields} K*{gamma}) < 0.049, -0.046 < {Delta}{sub 0-} (B {yields} K*{gamma}) < 0.146. We also search for B {yields} ({rho}/{omega}){gamma} decays using 211 x 10{sup 6} B{bar B} pairs from BABAR. No evidence for these decays is found. We set the upper limits at 90% confidence level for these decays: {Beta}(B{sup 0} {yields} {rho}{sup 0}{gamma}) < 0.4 x 10{sup -6}; {Beta}(B{sup +}{yields} {rho}{sup =}{gamma}) < 1.8 x 10{sup -6}; {Beta}(B{sup 0} {yields} {omega}{gamma}) < 1.0 x 10{sup -6}; {bar {Beta}}(B {yields} ({rho}/{omega}){gamma}) < 1.2 x 10{sup -6}. These results are in good agreement with the SM predictions. The branching fractions of these decays are then used to constrain the ratio |V{sub td}|/|V{sub ts}|.

  15. Fossil Energy Materials Program conference proceedings

    SciTech Connect

    Judkins, R.R.

    1987-08-01

    The US Department of Energy Office of Fossil Energy has recognized the need for materials research and development to assure the adequacy of materials of construction for advanced fossil energy systems. The principal responsibility for identifying needed materials research and for establishing a program to address these needs resides within the Office of Technical Coordination. That office has established the Advanced Research and Technology Development (AR and TD) Fossil Energy Materials Program to fulfill that responsibility. In addition to the AR and TD Materials Program, which is designed to address in a generic way the materials needs of fossil energy systems, specific materials support activities are also sponsored by the various line organizations such as the Office of Coal Gasification. A conference was held at Oak Ridge, Tennessee on May 19-21, 1987, to present and discuss the results of program activities during the past year. The conference program was organized in accordance with the research thrust areas we have established. These research thrust areas include structural ceramics (particularly fiber-reinforced ceramic composites), corrosion and erosion, and alloy development and mechanical properties. Eighty-six people attended the conference. Papers have been entered individually into EDB and ERA. (LTN)

  16. High-harmonic spectra from time-dependent two-particle reduced-density-matrix theory

    NASA Astrophysics Data System (ADS)

    Lackner, Fabian; Březinová, Iva; Sato, Takeshi; Ishikawa, Kenichi L.; Burgdörfer, Joachim

    2017-03-01

    The ab initio description of the nonlinear response of many-electron systems to strong-laser fields remains a major challenge. In order to address larger systems, alternative methods need to be developed that bypass the exponential scaling with particle number inherent to conventional wave-function-based approaches. In this paper we present a fully three-dimensional implementation of the time-dependent two-particle reduced-density-matrix (TD-2RDM) method for many-electron atoms. We benchmark this approach by a comparison with multiconfigurational time-dependent Hartree-Fock results for the harmonic spectra of beryllium and neon. We show that the TD-2RDM is very well suited to describe the nonlinear atomic response and to reveal the influence of electron-correlation effects.

  17. Proceedings of the eleventh annual conference on fossil energy materials

    SciTech Connect

    Judkins, R.R.

    1997-12-01

    The objective of the Advanced Research and Technology Development (AR and TD) Materials Program is to conduct research and development on materials for longer-term fossil energy applications as well as for generic needs of various fossil fuel technologies. These proceedings contain 34 papers organized under the following topical sections: Ceramic composites and functional materials; Ceramics, new alloys, and functional materials; and New alloys. Also included is a summary of a workshop on materials issues in low emission boilers and in high efficiency coal-fired cycles. Selected papers have been indexed separately for inclusion in the Energy Science and Technology Database.

  18. High power density targets

    NASA Astrophysics Data System (ADS)

    Pellemoine, Frederique

    2013-12-01

    In the context of new generation rare isotope beam facilities based on high-power heavy-ion accelerators and in-flight separation of the reaction products, the design of the rare isotope production targets is a major challenge. In order to provide high-purity beams for science, high resolution is required in the rare isotope separation. This demands a small beam spot on the production target which, together with the short range of heavy ions in matter, leads to very high power densities inside the target material. This paper gives an overview of the challenges associated with this high power density, discusses radiation damage issues in targets exposed to heavy ion beams, and presents recent developments to meet some of these challenges through different projects: FAIR, RIBF and FRIB which is the most challenging. Extensive use of Finite Element Analysis (FEA) has been made at all facilities to specify critical target parameters and R&D work at FRIB successfully retired two major risks related to high-power density and heavy-ion induced radiation damage.

  19. Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method.

    PubMed

    Kranz, Julian J; Elstner, Marcus; Aradi, Bálint; Frauenheim, Thomas; Lutsker, Vitalij; Garcia, Adriel Dominguez; Niehaus, Thomas A

    2017-03-21

    We present a consistent linear response formulation of the density functional based tight-binding method for long-range corrected exchange-correlation functionals (LC-DFTB). Besides a detailed account of derivation and implementation of the method, we also test the new scheme on a variety of systems considered to be problematic for conventional local/semilocal time-dependent density functional theory (TD-DFT). To this class belong the optical properties of polyacenes and nucleobases, as well as charge transfer excited states in molecular dimers. We find that the approximate LC-DFTB method exhibits the same general trends and similar accuracy as range-separated DFT methods at significantly reduced computational cost. The scheme should be especially useful in the determination of the electronic excited states of very large molecules, for which conventional TD-DFT is supposed to fail due to a multitude of artificial low energy states.

  20. Problem Solving with Workstations. Program Description, Teacher Materials, and Student Information. Teacher Developed Technology Education for the Nineties (TD-TEN).

    ERIC Educational Resources Information Center

    Garey, Robert W.

    The Randolph, New Jersey Intermediate School updated its industrial arts program to reflect the challenges and work force of the Twentieth Century in which students apply a design/problem-solving process to solve real-world problems. In the laboratory portion of the program, students circulate between workstations to define problems, complete…

  1. Molecular Dynamics Simulations and Structural Analysis to Decipher Functional Impact of a Twenty Residue Insert in the Ternary Complex of Mus musculus TdT Isoform

    PubMed Central

    Mutt, Eshita; Sowdhamini, Ramanathan

    2016-01-01

    Insertions/deletions are common evolutionary tools employed to alter the structural and functional repertoire of protein domains. An insert situated proximal to the active site or ligand binding site frequently impacts protein function; however, the effect of distal indels on protein activity and/or stability are often not studied. In this paper, we have investigated a distal insert, which influences the function and stability of a unique DNA polymerase, called terminal deoxynucleotidyl transferase (TdT). TdT (EC:2.7.7.31) is a monomeric 58 kDa protein belonging to family X of eukaryotic DNA polymerases and known for its role in V(D)J recombination as well as in non-homologous end-joining (NHEJ) pathways. Two murine isoforms of TdT, with a length difference of twenty residues and having different biochemical properties, have been studied. All-atom molecular dynamics simulations at different temperatures and interaction network analyses were performed on the short and long-length isoforms. We observed conformational changes in the regions distal to the insert position (thumb subdomain) in the longer isoform, which indirectly affects the activity and stability of the enzyme through a mediating loop (Loop1). A structural rationale could be provided to explain the reduced polymerization rate as well as increased thermosensitivity of the longer isoform caused by peripherally located length variations within a DNA polymerase. These observations increase our understanding of the roles of length variants in introducing functional diversity in protein families in general. PMID:27311013

  2. Evidence of coexistence of change of caged dynamics at T(g) and the dynamic transition at T(d) in solvated proteins.

    PubMed

    Capaccioli, S; Ngai, K L; Ancherbak, S; Paciaroni, A

    2012-02-16

    Mössbauer spectroscopy and neutron scattering measurements on proteins embedded in solvents including water and aqueous mixtures have emphasized the observation of the distinctive temperature dependence of the atomic mean square displacements, , commonly referred to as the dynamic transition at some temperature T(d). At low temperatures, increases slowly, but it assumes stronger temperature dependence after crossing T(d), which depends on the time/frequency resolution of the spectrometer. Various authors have made connection of the dynamics of solvated proteins, including the dynamic transition to that of glass-forming substances. Notwithstanding, no connection is made to the similar change of temperature dependence of obtained by quasielastic neutron scattering when crossing the glass transition temperature T(g), generally observed in inorganic, organic, and polymeric glass-formers. Evidences are presented here to show that such a change of the temperature dependence of from neutron scattering at T(g) is present in hydrated or solvated proteins, as well as in the solvent used, unsurprisingly since the latter is just another organic glass-former. If unaware of the existence of such a crossover of at T(g), and if present, it can be mistaken as the dynamic transition at T(d) with the ill consequences of underestimating T(d) by the lower value T(g) and confusing the identification of the origin of the dynamic transition. The obtained by neutron scattering at not so low temperatures has contributions from the dissipation of molecules while caged by the anharmonic intermolecular potential at times before dissolution of cages by the onset of the Johari-Goldstein β-relaxation or of the merged α-β relaxation. The universal change of at T(g) of glass-formers, independent of the spectrometer resolution, had been rationalized by sensitivity to change in volume and entropy of the dissipation of the caged molecules and its

  3. Picture gallery - A structured presentation of OAO-2 photometric data supported by OAO-2 spectrophotometric data and UBV, ANS and TD1 observations

    NASA Technical Reports Server (NTRS)

    Koornneef, J.; Meade, M. R.; Code, A. D.; Wesselius, P. R.; Van Duinen, R. J.

    1982-01-01

    Graphs are presented for the stellar fluxes of 531 stars in the 5500-1330 A wavelength range, which have been divided into 52 categories on the basis of spectral types. The merging of medium band interference filter photometry, UBV photometry, ANS photometry and TD1 fluxes, as well as the ordering of the objects, should prove helpful in studies of interstellar reddening, luminosity effects, bandwidth effects, and comparisons with model stellar atmospheres. The agreement between the various UV photometric systems for early-type stars is generally better than 0.10 mag. A list of stars whose photometric properties indicate stellar or interstellar anomalies is also provided.

  4. Fluorescence of the perylene radical cation and an inaccessible D0/D1 conical intersection: An MMVB, RASSCF, and TD-DFT computational study

    NASA Astrophysics Data System (ADS)

    Tokmachev, Andrei M.; Boggio-Pasqua, Martial; Mendive-Tapia, David; Bearpark, Michael J.; Robb, Michael A.

    2010-01-01

    The photophysics of the perylene radical cation (Pe•+) was studied using the molecular mechanics-valence bond (MMVB) hybrid force field. Potential energy surfaces of the first three electronic states were investigated. Geometry optimizations of critical points—including conical intersections between the relevant electronic states—were performed using the MMVB analytical energy gradient for cations. No accessible planar conical intersection between the D0 and D1 states of Pe•+ was found; this is consistent with the experimentally observed D1 lifetimes and the observation of D1 emission from this cation in the condensed phase. Benchmark RASSCF and TD-DFT calculations support the reliability of the MMVB results.

  5. Overview of the Defense Programs Research and Technology Development Program for fiscal year 1993. Appendix materials

    SciTech Connect

    Not Available

    1993-09-30

    The pages that follow contain summaries of the nine R&TD Program Element Plans for Fiscal Year 1993 that were completed in the Spring of 1993. The nine program elements are aggregated into three program clusters as follows: Design Sciences and Advanced Computation; Advanced Manufacturing Technologies and Capabilities; and Advanced Materials Sciences and Technology.

  6. Concrete density estimation by rebound hammer method

    SciTech Connect

    Ismail, Mohamad Pauzi bin Masenwat, Noor Azreen bin; Sani, Suhairy bin; Mohd, Shukri; Jefri, Muhamad Hafizie Bin; Abdullah, Mahadzir Bin; Isa, Nasharuddin bin; Mahmud, Mohamad Haniza bin

    2016-01-22

    Concrete is the most common and cheap material for radiation shielding. Compressive strength is the main parameter checked for determining concrete quality. However, for shielding purposes density is the parameter that needs to be considered. X- and -gamma radiations are effectively absorbed by a material with high atomic number and high density such as concrete. The high strength normally implies to higher density in concrete but this is not always true. This paper explains and discusses the correlation between rebound hammer testing and density for concrete containing hematite aggregates. A comparison is also made with normal concrete i.e. concrete containing crushed granite.

  7. Concrete density estimation by rebound hammer method

    NASA Astrophysics Data System (ADS)

    Ismail, Mohamad Pauzi bin; Jefri, Muhamad Hafizie Bin; Abdullah, Mahadzir Bin; Masenwat, Noor Azreen bin; Sani, Suhairy bin; Mohd, Shukri; Isa, Nasharuddin bin; Mahmud, Mohamad Haniza bin

    2016-01-01

    Concrete is the most common and cheap material for radiation shielding. Compressive strength is the main parameter checked for determining concrete quality. However, for shielding purposes density is the parameter that needs to be considered. X- and -gamma radiations are effectively absorbed by a material with high atomic number and high density such as concrete. The high strength normally implies to higher density in concrete but this is not always true. This paper explains and discusses the correlation between rebound hammer testing and density for concrete containing hematite aggregates. A comparison is also made with normal concrete i.e. concrete containing crushed granite.

  8. Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

    PubMed Central

    2017-01-01

    Developing ab initio approaches able to provide accurate excited-state energies at a reasonable computational cost is one of the biggest challenges in theoretical chemistry. In that framework, the Bethe–Salpeter equation approach, combined with the GW exchange-correlation self-energy, which maintains the same scaling with system size as TD-DFT, has recently been the focus of a rapidly increasing number of applications in molecular chemistry. Using a recently proposed set encompassing excitation energies of many kinds [J. Phys. Chem. Lett.2016, 7, 586–591], we investigate here the performances of BSE/GW. We compare these results to CASPT2, EOM-CCSD, and TD-DFT data and show that BSE/GW provides an accuracy comparable to the two wave function methods. It is particularly remarkable that the BSE/GW is equally efficient for valence, Rydberg, and charge-transfer excitations. In contrast, it provides a poor description of triplet excited states, for which EOM-CCSD and CASPT2 clearly outperform BSE/GW. This contribution therefore supports the use of the Bethe–Salpeter approach for spin-conserving transitions. PMID:28301726

  9. Is the Bethe-Salpeter Formalism Accurate for Excitation Energies ? Comparisons with TD-DFT, CASPT2 and EOM-CCSD.

    PubMed

    Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier

    2017-03-16

    Developing ab initio approaches able to provide accurate excited-state energies at a reasonable computational cost is one of the biggest challenges in theoretical chemistry. In that framework the Bethe-Salpeter equation approach, combined with the GW exchange-correlation self-energy, that maintains the same scaling with system size as TD-DFT, has recently been the focus of a rapidly increasing number of applications in molecular chemistry. Using a recently-proposed set encompassing excitation energies of many kinds [J. Phys. Chem. Lett., 7 (2016), 586-591], we investigate here the performances of BSE/GW. We compare these results to CASPT2, EOM-CCSD, and TD-DFT data and show that BSE/GW provides an accuracy comparable to the two wavefunction methods. It is particularly remarkable that the BSE/GW is equally efficient for valence, Rydberg and charge-transfer excitations. In contrast, it provides a poor description of triplet excited-states, for which EOM-CCSD and CASPT2 clearly outperform BSE/GW. This contribution therefore supports the use of the Bethe-Salpeter approach for spin-conserving transitions.

  10. Density: A Discovery Approach.

    ERIC Educational Resources Information Center

    Rieck, William

    1994-01-01

    Describes an activity that allows students to discover the concept of density and that density is a determining physical property of a pure substance. Makes suggestions to further enhance students' understanding of density. (ZWH)

  11. Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

    PubMed

    Li, Zhendong; Liu, Wenjian

    2016-06-14

    Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

  12. Aerodynamic Focusing Of High-Density Aerosols

    SciTech Connect

    Ruiz, D. E.; Fisch, Nathaniel

    2014-02-24

    High-density micron-sized particle aerosols might form the basis for a number of applications in which a material target with a particular shape might be quickly ionized to form a cylindrical or sheet shaped plasma. A simple experimental device was built in order to study the properties of high-density aerosol focusing for 1 m silica spheres. Preliminary results recover previous findings on aerodynamic focusing at low densities. At higher densities, it is demonstrated that the focusing properties change in a way which is consistent with a density dependent Stokes number.

  13. A novel hNIS/tdTomato fusion reporter for visualizing the relationship between the cellular localization of sodium iodide symporter and its iodine uptake function under heat shock treatment.

    PubMed

    Yeom, Chan Joo; Chung, Taemoon; Youn, Hyewon; Kang, Keon Wook; Lee, Dong Soo; Chung, June-Key

    2015-01-01

    The function of membrane-localized sodium iodide symporter (NIS) determines the efficacy of radioiodine therapy in thyroid cancer. Here, we describe a dual mode reporter fused with human NIS (hNIS) and a red fluorescent protein named tandem dimeric Tomato (tdTomato) for the in vitro and in vivo imaging of hNIS protein expression, localization, and iodide uptake function. Human cervical epithelial adenocarcinoma cell line (HeLa)-hNIS/tdTomato cells were established by transducing a fusion gene expressing hNIS/tdTomato under the control of a cytomegalovirus promoter. Fluorescence imaging, confocal microscopy, and an 125I uptake assay were performed to validate the integrity of the fusion protein. Actinomycin D and cycloheximide were used to block newly synthesized hNIS proteins. In vivo images were acquired using a gamma camera and a Maestro fluorescence imaging device. The fluorescence intensity of membrane-localized hNIS and 125I uptake both were increased after heat shock. Scintigraphy and fluorescence imaging indicated specific accumulation of the hNIS/tdTomato fusion protein in xenografted tumors, supporting the utility of this system for in vivo monitoring of hNIS expression and activity. We developed a novel hNIS/tdTomato dual mode reporter that enables visualization of the expression, localization, and iodine uptake function of hNIS in vitro and in vivo.

  14. Quantum coherent switch utilizing commensurate nanoelectrode and charge density periodicities

    DOEpatents

    Harrison; Neil , Singleton; John , Migliori; Albert

    2008-08-05

    A quantum coherent switch having a substrate formed from a density wave (DW) material capable of having a periodic electron density modulation or spin density modulation, a dielectric layer formed onto a surface of the substrate that is orthogonal to an intrinsic wave vector of the DW material; and structure for applying an external spatially periodic electrostatic potential over the dielectric layer.

  15. Density controlled carbon nanotube array electrodes

    DOEpatents

    Ren, Zhifeng F.; Tu, Yi

    2008-12-16

    CNT materials comprising aligned carbon nanotubes (CNTs) with pre-determined site densities, catalyst substrate materials for obtaining them and methods for forming aligned CNTs with controllable densities on such catalyst substrate materials are described. The fabrication of films comprising site-density controlled vertically aligned CNT arrays of the invention with variable field emission characteristics, whereby the field emission properties of the films are controlled by independently varying the length of CNTs in the aligned array within the film or by independently varying inter-tubule spacing of the CNTs within the array (site density) are disclosed. The fabrication of microelectrode arrays (MEAs) formed utilizing the carbon nanotube material of the invention is also described.

  16. Novel Energetic Materials for Counter WMD Applications

    DTIC Science & Technology

    2011-09-01

    derivatives Dense high nitrogen molecular and ionic materials A. Structure and synthesis of energetic salts ofN, N’ -dinitrourea (DNU) B. Impact...Engineering Data, 2008, 53(2), 520-524. Ye, C.; Gao, H.; Twamley, B.; Shreeve, J. M. " Structure and Synthesis of Energetic Salts ofN, N’ -dinitrourea...N Y (~+ ~SFs 2a-c NH2 N y ~ " N-N~ \\-sFs 4a-c Q y- N ~SFs 6a Structure and Properties ofSFs-containing Salts Cation Anion No. Td d 6

  17. Density of very small meteoroids

    NASA Astrophysics Data System (ADS)

    Kikwaya Eluo, Jean-Baptiste

    2015-08-01

    chondritic-like bulk densities, suggesting either the sintering of the meteoroids through evolutionary processes, or the original radial transportation of chondritic materials up to the Kuiper Belt region.

  18. High density laser-driven target

    DOEpatents

    Lindl, John D.

    1981-01-01

    A high density target for implosion by laser energy composed of a central quantity of fuel surrounded by a high-Z pusher shell with a low-Z ablator-pusher shell spaced therefrom forming a region filled with low-density material.

  19. Electron (charge) density studies of cellulose models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Introductory material first describes electron density approaches and demonstrates visualization of electron lone pairs and bonding as concentrations of electron density. Then it focuses on the application of Bader’s Quantum Theory of Atoms-in-Molecules (AIM) to cellulose models. The purpose of the ...

  20. Improved density discrimination using agfacontour film

    NASA Technical Reports Server (NTRS)

    Goodding, R. A.

    1973-01-01

    A technique was developed for obtaining tone separations from black and white photographic materials. Agfacontour film and photographic derivatives are utilized to improve the density discrimination and decrease the density range from 0.45 to 0.08 units. This increase in capability extends the usefulness of tone separations to a wider range of subject matter and problem areas.