Science.gov

Sample records for analytic energy level

  1. Analytic energy-level densities of separable harmonic oscillators including approximate hindered rotor corrections

    NASA Astrophysics Data System (ADS)

    Döntgen, M.

    2016-09-01

    Energy-level densities are key for obtaining various chemical properties. In chemical kinetics, energy-level densities are used to predict thermochemistry and microscopic reaction rates. Here, an analytic energy-level density formulation is derived using inverse Laplace transformation of harmonic oscillator partition functions. Anharmonic contributions to the energy-level density are considered approximately using a literature model for the transition from harmonic to free motions. The present analytic energy-level density formulation for rigid rotor-harmonic oscillator systems is validated against the well-studied CO+O˙ H system. The approximate hindered rotor energy-level density corrections are validated against the well-studied H2O2 system. The presented analytic energy-level density formulation gives a basis for developing novel numerical simulation schemes for chemical processes.

  2. Accuracy of analytic energy level formulas applied to hadronic spectroscopy of heavy mesons

    NASA Technical Reports Server (NTRS)

    Badavi, Forooz F.; Norbury, John W.; Wilson, John W.; Townsend, Lawrence W.

    1988-01-01

    Linear and harmonic potential models are used in the nonrelativistic Schroedinger equation to obtain article mass spectra for mesons as bound states of quarks. The main emphasis is on the linear potential where exact solutions of the S-state eigenvalues and eigenfunctions and the asymptotic solution for the higher order partial wave are obtained. A study of the accuracy of two analytical energy level formulas as applied to heavy mesons is also included. Cornwall's formula is found to be particularly accurate and useful as a predictor of heavy quarkonium states. Exact solution for all partial waves of eigenvalues and eigenfunctions for a harmonic potential is also obtained and compared with the calculated discrete spectra of the linear potential. Detailed derivations of the eigenvalues and eigenfunctions of the linear and harmonic potentials are presented in appendixes.

  3. Multi-Level Experimental and Analytical Evaluation of Two Composite Energy Absorbers

    NASA Technical Reports Server (NTRS)

    Jackson, Karen E.; Littell, Justin D.; Fasanella, Edwin L.; Annett, Martin S.; Seal, Michael D., II

    2015-01-01

    Two composite energy absorbers were developed and evaluated at NASA Langley Research Center through multi-level testing and simulation performed under the Transport Rotorcraft Airframe Crash Testbed (TRACT) research program. A conical-shaped energy absorber, designated the conusoid, was evaluated that consisted of four layers of hybrid carbon-Kevlar plain weave fabric oriented at [+45 deg/-45 deg/-45 deg/+45 deg] with respect to the vertical, or crush, direction. A sinusoidal-shaped energy absorber, designated the sinusoid, was developed that consisted of hybrid carbon-Kevlar plain weave fabric face sheets, two layers for each face sheet oriented at +/-45deg with respect to the vertical direction and a closed-cell ELFOAM P200 polyisocyanurate (2.0-lb/cu ft) foam core. The design goal for the energy absorbers was to achieve average floor-level accelerations of between 25- and 40-g during the full-scale crash test of a retrofitted CH-46E helicopter airframe, designated TRACT 2. Variations in both designs were assessed through dynamic crush testing of component specimens. Once the designs were finalized, subfloor beams of each configuration were fabricated and retrofitted into a barrel section of a CH-46E helicopter. A vertical drop test of the barrel section was conducted onto concrete to evaluate the performance of the energy absorbers prior to retrofit into TRACT 2. The retrofitted airframe was crash tested under combined forward and vertical velocity conditions onto soil, which is characterized as a sand/clay mixture. Finite element models were developed of all test articles and simulations were performed using LS-DYNA, a commercial nonlinear explicit transient dynamic finite element code. Test-analysis results are presented for each energy absorber as comparisons of time-history responses, as well as predicted and experimental structural deformations and progressive damage under impact loading for each evaluation level.

  4. Roll levelling semi-analytical model for process optimization

    NASA Astrophysics Data System (ADS)

    Silvestre, E.; Garcia, D.; Galdos, L.; Saenz de Argandoña, E.; Mendiguren, J.

    2016-08-01

    Roll levelling is a primary manufacturing process used to remove residual stresses and imperfections of metal strips in order to make them suitable for subsequent forming operations. In the last years the importance of this process has been evidenced with the apparition of Ultra High Strength Steels with strength > 900 MPa. The optimal setting of the machine as well as a robust machine design has become critical for the correct processing of these materials. Finite Element Method (FEM) analysis is the widely used technique for both aspects. However, in this case, the FEM simulation times are above the admissible ones in both machine development and process optimization. In the present work, a semi-analytical model based on a discrete bending theory is presented. This model is able to calculate the critical levelling parameters i.e. force, plastification rate, residual stresses in a few seconds. First the semi-analytical model is presented. Next, some experimental industrial cases are analyzed by both the semi-analytical model and the conventional FEM model. Finally, results and computation times of both methods are compared.

  5. Analytically solvable driven time-dependent two-level quantum systems

    NASA Astrophysics Data System (ADS)

    Barnes, Edwin; Das Sarma, Sankar

    2013-03-01

    Analytical solutions to the time-dependent Schrodinger equation describing a driven two-level system are invaluable to many areas of physics, but they are also extremely rare. Here, we present a simple algorithm based on a type of partial reverse-engineering that generates an unlimited number of exact analytical solutions for a general time-dependent Hamiltonian. We demonstrate this method by presenting several new exact solutions that are particularly relevant to qubit control in quantum computing applications. We further show that our formalism easily generates analytical control protocols for performing sweeps across energy level anti-crossings that execute perfect Landau-Zener interferometry and rapid adiabatic passage near the quantum speed limit. Work supported by LPS-CMTC, CNAM and IARPA

  6. Two-level laser: Analytical results and the laser transition

    SciTech Connect

    Gartner, Paul

    2011-11-15

    The problem of the two-level laser is studied analytically. The steady-state solution is expressed as a continued fraction and allows for accurate approximation by rational functions. Moreover, we show that the abrupt change observed in the pump dependence of the steady-state population is directly connected to the transition to the lasing regime. The condition for a sharp transition to Poissonian statistics is expressed as a scaling limit of vanishing cavity loss and light-matter coupling, {kappa}{yields}0, g{yields}0, such that g{sup 2}/{kappa} stays finite and g{sup 2}/{kappa}>2{gamma}, where {gamma} is the rate of nonradiative losses. The same scaling procedure is also shown to describe a similar change to the Poisson distribution in the Scully-Lamb laser model, suggesting that the low-{kappa}, low-g asymptotics is of more general significance for the laser transition.

  7. Trace level detection of analytes using artificial olfactometry

    NASA Technical Reports Server (NTRS)

    Lewis, Nathan S. (Inventor); Severin, Erik J. (Inventor); Wong, Bernard (Inventor)

    2002-01-01

    The present invention provides a device for detecting the presence of an analyte, such as for example, a lightweight device, including: a sample chamber having a fluid inlet port for the influx of the analyte; a fluid concentrator in flow communication with the sample chamber wherein the fluid concentrator has an absorbent material capable of absorbing the analyte and capable of desorbing a concentrated analyte; and an array of sensors in fluid communication with the concentrated analyte to be released from the fluid concentrator.

  8. 21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... analytical method; or (3) Establish a safe level based on other appropriate scientific, technical, or... 21 Food and Drugs 6 2014-04-01 2014-04-01 false Safe levels and analytical methods for food... § 530.22 Safe levels and analytical methods for food-producing animals. (a) FDA may establish a...

  9. 21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Safe levels and analytical methods for food... § 530.22 Safe levels and analytical methods for food-producing animals. (a) FDA may establish a safe... analytical method; or (3) Establish a safe level based on other appropriate scientific, technical,...

  10. Trace level detection of analytes using artificial olfactometry

    NASA Technical Reports Server (NTRS)

    Lewis, Nathan S. (Inventor); Severin, Erik J. (Inventor); Wong, Bernard (Inventor); Kelso, David M. (Inventor); Munoz, Beth C. (Inventor)

    2001-01-01

    The present invention provides methods for detecting the presence of an analyte indicative of various medical conditions, including halitosis, periodontal disease and other diseases are also disclosed.

  11. The energy of the analytic lump solution in SFT

    NASA Astrophysics Data System (ADS)

    Bonora, L.; Giaccari, S.; Tolla, D. D.

    2011-08-01

    In a previous paper a method was proposed to find exact analytic solutions of open string field theory describing lower dimensional lumps, by incorporating in string field theory an exact renormalization group flow generated by a relevant operator in a worldsheet CFT. In this paper we compute the energy of one such solution, which is expected to represent a D24 brane. We show, both numerically and analytically, that its value corresponds to the theoretically expected one.

  12. 21 CFR 530.40 - Safe levels and availability of analytical methods.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Safe levels and availability of analytical methods... Safe levels and availability of analytical methods. (a) In accordance with § 530.22, the following safe... accordance with § 530.22, the following analytical methods have been accepted by FDA:...

  13. Electron energy distribution in a dusty plasma: analytical approach.

    PubMed

    Denysenko, I B; Kersten, H; Azarenkov, N A

    2015-09-01

    Analytical expressions describing the electron energy distribution function (EEDF) in a dusty plasma are obtained from the homogeneous Boltzmann equation for electrons. The expressions are derived neglecting electron-electron collisions, as well as transformation of high-energy electrons into low-energy electrons at inelastic electron-atom collisions. At large electron energies, the quasiclassical approach for calculation of the EEDF is applied. For the moderate energies, we account for inelastic electron-atom collisions in the dust-free case and both inelastic electron-atom and electron-dust collisions in the dusty plasma case. Using these analytical expressions and the balance equation for dust charging, the electron energy distribution function, the effective electron temperature, the dust charge, and the dust surface potential are obtained for different dust radii and densities, as well as for different electron densities and radio-frequency (rf) field amplitudes and frequencies. The dusty plasma parameters are compared with those calculated numerically by a finite-difference method taking into account electron-electron collisions and the transformation of high-energy electrons at inelastic electron-neutral collisions. It is shown that the analytical expressions can be used for calculation of the EEDF and dusty plasma parameters at typical experimental conditions, in particular, in the positive column of a direct-current glow discharge and in the case of an rf plasma maintained by an electric field with frequency f=13.56MHz.

  14. Data and Analytics to Inform Energy Retrofit of High Performance Buildings

    SciTech Connect

    Hong, Tianzhen; Yang, Le; Hill, David; Feng, Wei

    2014-01-25

    Buildings consume more than one-third of the world?s primary energy. Reducing energy use in buildings with energy efficient technologies is feasible and also driven by energy policies such as energy benchmarking, disclosure, rating, and labeling in both the developed and developing countries. Current energy retrofits focus on the existing building stocks, especially older buildings, but the growing number of new high performance buildings built around the world raises a question that how these buildings perform and whether there are retrofit opportunities to further reduce their energy use. This is a new and unique problem for the building industry. Traditional energy audit or analysis methods are inadequate to look deep into the energy use of the high performance buildings. This study aims to tackle this problem with a new holistic approach powered by building performance data and analytics. First, three types of measured data are introduced, including the time series energy use, building systems operating conditions, and indoor and outdoor environmental parameters. An energy data model based on the ISO Standard 12655 is used to represent the energy use in buildings in a three-level hierarchy. Secondly, a suite of analytics were proposed to analyze energy use and to identify retrofit measures for high performance buildings. The data-driven analytics are based on monitored data at short time intervals, and cover three levels of analysis ? energy profiling, benchmarking and diagnostics. Thirdly, the analytics were applied to a high performance building in California to analyze its energy use and identify retrofit opportunities, including: (1) analyzing patterns of major energy end-use categories at various time scales, (2) benchmarking the whole building total energy use as well as major end-uses against its peers, (3) benchmarking the power usage effectiveness for the data center, which is the largest electricity consumer in this building, and (4) diagnosing HVAC

  15. Trace level detection of analytes using artificial olfactometry

    NASA Technical Reports Server (NTRS)

    Lewis, Nathan S. (Inventor); Severin, Erik J. (Inventor); Wong, Bernard (Inventor)

    2001-01-01

    The present invention provides a device for detecting the presence of an analyte, wherein said analyte is a microorganism marker gas. The device comprises a sample chamber having a fluid inlet port for the influx of the microorganism marker gas; a fluid concentrator in flow communication with the sample chamber, wherein the fluid concentrator has an absorbent material capable of absorbing the microorganism marker gas and thereafter releasing a concentrated microorganism marker gas; and an array of sensors in fluid communication with the concentrated microorganism marker gas. The sensor array detects and identifies the marker gas upon its release from fluid concentrate.

  16. 21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... analytical method; or (3) Establish a safe level based on other appropriate scientific, technical, or regulatory criteria. (b) FDA may require the development of an acceptable analytical method for the... such an acceptable analytical method, the agency will publish notice of that requirement in the...

  17. 21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... analytical method; or (3) Establish a safe level based on other appropriate scientific, technical, or regulatory criteria. (b) FDA may require the development of an acceptable analytical method for the... such an acceptable analytical method, the agency will publish notice of that requirement in the...

  18. 21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... analytical method; or (3) Establish a safe level based on other appropriate scientific, technical, or regulatory criteria. (b) FDA may require the development of an acceptable analytical method for the... such an acceptable analytical method, the agency will publish notice of that requirement in the...

  19. Analytic energy gradient for the projected Hartree-Fock method

    NASA Astrophysics Data System (ADS)

    Schutski, Roman; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E.

    2014-05-01

    We derive and implement the analytic energy gradient for the symmetry Projected Hartree-Fock (PHF) method avoiding the solution of coupled-perturbed HF-like equations, as in the regular unprojected method. Our formalism therefore has mean-field computational scaling and cost, despite the elaborate multi-reference character of the PHF wave function. As benchmark examples, we here apply our gradient implementation to the ortho-, meta-, and para-benzyne biradicals, and discuss their equilibrium geometries and vibrational frequencies.

  20. Unitary Operations: The Relationship between Level of Moral Development and Analytic Style.

    ERIC Educational Resources Information Center

    Woog, Pierre

    Despite the relevance of moral development to professional education, little research has been done to examine the application of moral development theory. To relate Analytic Interactive Style to post-formal operational thinking or "unitary operations thinking," to test the relationship between level of moral development and Analytic Interactive…

  1. Soft mean spherical approximation for dusty plasma liquids: Level of accuracy and analytic expressions

    SciTech Connect

    Tolias, P.; Ratynskaia, S.; Angelis, U. de

    2015-08-15

    The soft mean spherical approximation is employed for the study of the thermodynamics of dusty plasma liquids, the latter treated as Yukawa one-component plasmas. Within this integral theory method, the only input necessary for the calculation of the reduced excess energy stems from the solution of a single non-linear algebraic equation. Consequently, thermodynamic quantities can be routinely computed without the need to determine the pair correlation function or the structure factor. The level of accuracy of the approach is quantified after an extensive comparison with numerical simulation results. The approach is solved over a million times with input spanning the whole parameter space and reliable analytic expressions are obtained for the basic thermodynamic quantities.

  2. Analytic energy gradients for constrained DFT-configuration interaction

    SciTech Connect

    Kaduk, Benjamin; Tsuchimochi, Takashi; Van Voorhis, Troy

    2014-05-14

    The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being available only via finite difference. In this paper, we present analytic gradients of the CDFT-CI energy with respect to nuclear coordinates, which gives the potential for accurate geometry optimization and molecular dynamics on both the ground and excited electronic states, a realm which is currently quite challenging for electronic structure theory. We report the performance of CDFT-CI geometry optimization for representative reaction transition states as well as molecules in an excited state. The overall accuracy of CDFT-CI for computing barrier heights is essentially unchanged whether the energies are evaluated at geometries obtained from quadratic configuration-interaction singles and doubles (QCISD) or CDFT-CI, indicating that CDFT-CI produces very good reaction transition states. These results open up tantalizing possibilities for future work on excited states.

  3. A Bayesian Multi-Level Factor Analytic Model of Consumer Price Sensitivities across Categories

    ERIC Educational Resources Information Center

    Duvvuri, Sri Devi; Gruca, Thomas S.

    2010-01-01

    Identifying price sensitive consumers is an important problem in marketing. We develop a Bayesian multi-level factor analytic model of the covariation among household-level price sensitivities across product categories that are substitutes. Based on a multivariate probit model of category incidence, this framework also allows the researcher to…

  4. Energy level transitions of gas in a 2D nanopore

    SciTech Connect

    Grinyaev, Yurii V.; Chertova, Nadezhda V.; Psakhie, Sergei G.

    2015-10-27

    An analytical study of gas behavior in a 2D nanopore was performed. It is shown that the temperature dependence of gas energy can be stepwise due to transitions from one size-quantized subband to another. Taking into account quantum size effects results in energy level transitions governed by the nanopore size, temperature and gas density. This effect leads to an abrupt change of gas heat capacity in the nanopore at the above varying system parameters.

  5. Semi-analytic galaxy formation in coupled dark energy cosmologies

    NASA Astrophysics Data System (ADS)

    Fontanot, Fabio; Baldi, Marco; Springel, Volker; Bianchi, Davide

    2015-09-01

    Among the possible alternatives to the standard cosmological model (ΛCDM), coupled dark energy models postulate that dark energy (DE), seen as a dynamical scalar field, may interact with dark matter (DM), giving rise to a `fifth-force', felt by DM particles only. In this paper, we study the impact of these cosmologies on the statistical properties of galaxy populations by combining high-resolution numerical simulations with semi-analytic models (SAMs) of galaxy formation and evolution. New features have been implemented in the reference SAM in order to have it run self-consistently and calibrated on these cosmological simulations. They include an appropriate modification of the mass-temperature relation and of the baryon fraction in DM haloes, due to the different virial scalings and to the gravitational bias, respectively. Our results show that the predictions of our coupled-DE SAM do not differ significantly from theoretical predictions obtained with standard SAMs applied to a reference Λ cold dark matter (ΛCDM) simulation, implying that the statistical properties of galaxies provide only a weak probe for these alternative cosmological models. On the other hand, we show that both galaxy bias and the galaxy pairwise velocity distribution are sensitive to coupled DE models: this implies that these probes might be successfully applied to disentangle among quintessence, f(R)-gravity and coupled DE models.

  6. Detection of clinically relevant levels of protein analyte under physiologic buffer using planar field effect transistors.

    PubMed

    Gupta, Samit; Elias, Mark; Wen, Xuejin; Shapiro, John; Brillson, Leonard; Lu, Wu; Lee, Stephen Craig

    2008-12-01

    Electrochemical detection of protein binding at physiological salt concentration by planar field effect transistor platforms has yet to be documented convincingly. Here we report detection of streptavidin and clinically relevant levels of biotinylated monokine induced by interferon gamma (MIG) at physiological salt concentrations with AlGaN heterojunction field effect transistors (HFETs). The AlGaN HFETs are functionalized with a silane linker and analyte-specific affinity elements. Polarity of sensor responses is as expected from n-type HFETs to negatively and positively charged analytes. Sensitivity of the HFET sensors increases when salt concentration decreases, and the devices also exhibit dose-dependent responses to analyte. Detection of clinically relevant MIG concentrations at physiological salt levels demonstrates the potential for AlGaN devices to be used in development of in vivo biosensors.

  7. A Global Analytical Representation of the Potential Energy Surface of the FHF(-) Anion.

    PubMed

    Cornaton, Yann; Marquardt, Roberto

    2016-08-01

    A global analytical representation of the potential energy hypersurface of the lowest adiabatic electronic state of the FHF(-) anion is derived from ab initio calculations at the coupled cluster level of theory with full single and double and perturbative triple excitations using explicitly correlated atomic basis functions. The new compact function of interatomic distances combines covalent short-range and long-range electrostatic interaction forms and assesses accurately both the lowest reaction channels between the F(-) and HF fragments, with reaction enthalpies to within 1 kJ mol(-1), as well as vibrational terms to within 1.5 cm(-1) deviation from experimental values.

  8. A Global Analytical Representation of the Potential Energy Surface of the FHF(-) Anion.

    PubMed

    Cornaton, Yann; Marquardt, Roberto

    2016-08-01

    A global analytical representation of the potential energy hypersurface of the lowest adiabatic electronic state of the FHF(-) anion is derived from ab initio calculations at the coupled cluster level of theory with full single and double and perturbative triple excitations using explicitly correlated atomic basis functions. The new compact function of interatomic distances combines covalent short-range and long-range electrostatic interaction forms and assesses accurately both the lowest reaction channels between the F(-) and HF fragments, with reaction enthalpies to within 1 kJ mol(-1), as well as vibrational terms to within 1.5 cm(-1) deviation from experimental values. PMID:27400137

  9. Analytical methodology for determination of helicopter IFR precision approach requirements. [pilot workload and acceptance level

    NASA Technical Reports Server (NTRS)

    Phatak, A. V.

    1980-01-01

    A systematic analytical approach to the determination of helicopter IFR precision approach requirements is formulated. The approach is based upon the hypothesis that pilot acceptance level or opinion rating of a given system is inversely related to the degree of pilot involvement in the control task. A nonlinear simulation of the helicopter approach to landing task incorporating appropriate models for UH-1H aircraft, the environmental disturbances and the human pilot was developed as a tool for evaluating the pilot acceptance hypothesis. The simulated pilot model is generic in nature and includes analytical representation of the human information acquisition, processing, and control strategies. Simulation analyses in the flight director mode indicate that the pilot model used is reasonable. Results of the simulation are used to identify candidate pilot workload metrics and to test the well known performance-work-load relationship. A pilot acceptance analytical methodology is formulated as a basis for further investigation, development and validation.

  10. An Experiential Research-Focused Approach: Implementation in a Nonlaboratory-Based Graduate-Level Analytical Chemistry Course

    ERIC Educational Resources Information Center

    Toh, Chee-Seng

    2007-01-01

    A project is described which incorporates nonlaboratory research skills in a graduate level course on analytical chemistry. This project will help students to grasp the basic principles and concepts of modern analytical techniques and also help them develop relevant research skills in analytical chemistry.

  11. Hawaii Energy Strategy: Program guide. [Contains special sections on analytical energy forecasting, renewable energy resource assessment, demand-side energy management, energy vulnerability assessment, and energy strategy integration

    SciTech Connect

    Not Available

    1992-09-01

    The Hawaii Energy Strategy program, or HES, is a set of seven projects which will produce an integrated energy strategy for the State of Hawaii. It will include a comprehensive energy vulnerability assessment with recommended courses of action to decrease Hawaii's energy vulnerability and to better prepare for an effective response to any energy emergency or supply disruption. The seven projects are designed to increase understanding of Hawaii's energy situation and to produce recommendations to achieve the State energy objectives of: Dependable, efficient, and economical state-wide energy systems capable of supporting the needs of the people, and increased energy self-sufficiency. The seven projects under the Hawaii Energy Strategy program include: Project 1: Develop Analytical Energy Forecasting Model for the State of Hawaii. Project 2: Fossil Energy Review and Analysis. Project 3: Renewable Energy Resource Assessment and Development Program. Project 4: Demand-Side Management Program. Project 5: Transportation Energy Strategy. Project 6: Energy Vulnerability Assessment Report and Contingency Planning. Project 7: Energy Strategy Integration and Evaluation System.

  12. State-Level Benefits of Energy Efficiency

    SciTech Connect

    Tonn, Bruce Edward

    2007-02-01

    This report describes benefits attributable to state-level energy efficiency programs. Nationwide, state-level energy efficiency programs have targeted all sectors of the economy and have employed a wide range of methods to promote energy efficiency. Standard residential and industrial programs typically identify between 20 to 30% energy savings in homes and plants, respectively. Over a 20 year period of time, an average state that aggressively pursues even a limited array of energy efficiency programs can potentially reduce total state energy use by as much as 20%. Benefit-cost ratios of effective energy efficiency programs typically exceed 3 to 1 and are much higher when non-energy and macroeconomic benefits are included. Indeed, energy efficiency and associated programs and investments can create significant numbers of new jobs and enhance state tax revenues. Several states have incorporated energy efficiency into their economic development programs. It should also be noted that increasing amounts of venture capital are being invested in the energy sector in general and in specific technologies like solar power in particular. Well-designed energy efficiency programs can be expected to help overcome numerous barriers to the market penetration of energy efficient technologies and accelerate the market penetration of the technologies.

  13. Analytical expressions for partial wave two-body Coulomb transition matrices at ground-state energy

    NASA Astrophysics Data System (ADS)

    Kharchenko, V. F.

    2016-11-01

    Leaning upon the Fock method of the stereographic projection of the three-dimensional momentum space onto the four-dimensional unit sphere the possibility of the analytical solving of the Lippmann-Schwinger integral equation for the partial wave two-body Coulomb transition matrix at the ground bound state energy has been studied. In this case new expressions for the partial p-, d- and f-wave two-body Coulomb transition matrices have been obtained in the simple analytical form. The developed approach can also be extended to determine analytically the partial wave Coulomb transition matrices at the energies of excited bound states.

  14. Energy demand analytics using coupled technological and economic models

    EPA Science Inventory

    Impacts of a range of policy scenarios on end-use energy demand are examined using a coupling of MARKAL, an energy system model with extensive supply and end-use technological detail, with Inforum LIFT, a large-scale model of the us. economy with inter-industry, government, and c...

  15. An analytical hierarchy process for decision making of high-level-waste management

    SciTech Connect

    Wang, J.H.C.; Jang, W.

    1995-12-01

    To prove the existence value of nuclear technology for the world of post cold war, demonstration of safe rad-waste disposal is essential. High-level-waste (HLW) certainly is the key issue to be resolved. To assist a rational and persuasive process on various disposal options, an Analytical Hierarchy Process (AHP) for the decision making of HLW management is presented. The basic theory and rationale are discussed, and applications are shown to illustrate the usefulness of the AHP. The authors wish that the AHP can provide a better direction for the current doomed situations of Taiwan nuclear industry, and to exchange with other countries for sharing experiences on the HLW management.

  16. Energy levels of exciton in a gapped graphene sheet

    NASA Astrophysics Data System (ADS)

    Fallah, Farhang; Esmaeilzadeh, Mahdi

    2013-08-01

    A theory is presented for exciton formation in a graphene sheet using the center-of-mass approximation. The energy levels and wavefunctions of exciton are calculated analytically which show that the exciton can form if the band gap of graphene is not zero. We show that the energy gap of graphene plays the role of the mass which if not zero, leads to formation of the excitons. It is shown that the main quantum number of the exciton ground state changes with the graphene dielectric constant. Also, all of the states are found to be four-fold degenerate. The binding energy of exciton can reach as high as 1/4 of the energy gap of graphene which is notable among the conventional quasi-2D systems. This result can play an important rule in the photonics of graphene.

  17. Energy Levels of Hydrogen and Deuterium

    National Institute of Standards and Technology Data Gateway

    SRD 142 Energy Levels of Hydrogen and Deuterium (Web, free access)   This database provides theoretical values of energy levels of hydrogen and deuterium for principle quantum numbers n = 1 to 200 and all allowed orbital angular momenta l and total angular momenta j. The values are based on current knowledge of the revelant theoretical contributions including relativistic, quantum electrodynamic, recoil, and nuclear size effects.

  18. Process models: analytical tools for managing industrial energy systems

    SciTech Connect

    Howe, S O; Pilati, D A; Balzer, C; Sparrow, F T

    1980-01-01

    How the process models developed at BNL are used to analyze industrial energy systems is described and illustrated. Following a brief overview of the industry modeling program, the general methodology of process modeling is discussed. The discussion highlights the important concepts, contents, inputs, and outputs of a typical process model. A model of the US pulp and paper industry is then discussed as a specific application of process modeling methodology. Applications addressed with the case study results include projections of energy demand, conservation technology assessment, energy-related tax policies, and sensitivity analysis. A subsequent discussion of these results supports the conclusion that industry process models are versatile and powerful tools for managing industrial energy systems.

  19. Optimum filter selection for Dual Energy X-ray Applications through Analytical Modeling

    NASA Astrophysics Data System (ADS)

    Koukou, V.; Martini, N.; Michail, C.; Sotiropoulou, P.; Kalyvas, N.; Kandarakis, I.; Nikiforidis, G.; Fountos, G.

    2015-09-01

    In this simulation study, an analytical model was used in order to determine the optimal acquisition parameters for a dual energy breast imaging system. The modeled detector system, consisted of a 33.91mg/cm2 Gd2O2S:Tb scintillator screen, placed in direct contact with a high resolution CMOS sensor. Tungsten anode X-ray spectra, filtered with various filter materials and filter thicknesses were examined for both the low- and high-energy beams, resulting in 3375 combinations. The selection of these filters was based on their K absorption edge (K-edge filtering). The calcification signal-to-noise ratio (SNRtc) and the mean glandular dose (MGD) were calculated. The total mean glandular dose was constrained to be within acceptable levels. Optimization was based on the maximization of the SNRtc/MGD ratio. The results showed that the optimum spectral combination was 40kVp with added beam filtration of 100 μm Ag and 70kVp Cu filtered spectrum of 1000 μm for the low- and high-energy, respectively. The minimum detectable calcification size was 150 μm. Simulations demonstrate that this dual energy X-ray technique could enhance breast calcification detection.

  20. Analytical model of ion transport and conversion of light energy in chloroplasts.

    PubMed

    Melkikh, Alexey V; Seleznev, Vladimir D; Chesnokova, Oksana I

    2010-06-01

    An analytical model, which describes the stationary transformation of light energy to the energy of pigment electronic excitation, has been constructed. A proton pump of the thylakoid membrane has been considered as a two-level conformon. The difference between the energies of the excited and ground states of both the pigment and the protein complex is assumed to be the energy of an absorbed photon. It has been found how the concentration of ions in a lumen and the potential across the thylakoid membrane depend on the concentration of ions in the stroma and the brightness temperature of absorbed radiation. Conditions for the maximum efficiency of the photosynthesis process have been analyzed. This model has been used to determine the electric potential (phi approximately 6.7mV) at the chloroplast thylakoid membrane. The calculated value of the electric potential is in good agreement with the experimental data. A limitation on the stoichiometric coefficient of the proton transport through ATP-synthase, m>3, has been found theoretically.

  1. Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

    NASA Astrophysics Data System (ADS)

    Nakajima, Yuya; Seino, Junji; Nakai, Hiromi

    2013-12-01

    In this study, the analytical energy gradient for the spin-free infinite-order Douglas-Kroll-Hess (IODKH) method at the levels of the Hartree-Fock (HF), density functional theory (DFT), and second-order Møller-Plesset perturbation theory (MP2) is developed. Furthermore, adopting the local unitary transformation (LUT) scheme for the IODKH method improves the efficiency in computation of the analytical energy gradient. Numerical assessments of the present gradient method are performed at the HF, DFT, and MP2 levels for the IODKH with and without the LUT scheme. The accuracies are examined for diatomic molecules such as hydrogen halides, halogen dimers, coinage metal (Cu, Ag, and Au) halides, and coinage metal dimers, and 20 metal complexes, including the fourth-sixth row transition metals. In addition, the efficiencies are investigated for one-, two-, and three-dimensional silver clusters. The numerical results confirm the accuracy and efficiency of the present method.

  2. Developing an Analytical Framework for Argumentation on Energy Consumption Issues

    ERIC Educational Resources Information Center

    Jin, Hui; Mehl, Cathy E.; Lan, Deborah H.

    2015-01-01

    In this study, we aimed to develop a framework for analyzing the argumentation practice of high school students and high school graduates. We developed the framework in a specific context--how energy consumption activities such as changing diet, converting forests into farmlands, and choosing transportation modes affect the carbon cycle. The…

  3. An Integrated Geovisual Analytics Framework for Analysis of Energy Consumption Data and Renewable Energy Potentials

    SciTech Connect

    Omitaomu, Olufemi A; Kramer, Ian S; Kodysh, Jeffrey B; Bhaduri, Budhendra L; Steed, Chad A; Karthik, Rajasekar; Nugent, Philip J; Myers, Aaron T

    2012-01-01

    We present an integrated geovisual analytics framework for utility consumers to interactively analyze and benchmark their energy consumption. The framework uses energy and property data already available with the utility companies and county governments respectively. The motivation for the developed framework is the need for citizens to go beyond the conventional utility bills in understanding the patterns in their energy consumption. There is also a need for citizens to go beyond one-time improvements that are often not monitored and measured over time. Some of the features of the framework include the ability for citizens to visualize their historical energy consumption data along with weather data in their location. The quantity of historical energy data available is significantly more than what is available from utility bills. An overlay of the weather data provides users with a visual correlation between weather patterns and their energy consumption patterns. Another feature of the framework is the ability for citizens to compare their consumption on an aggregated basis to that of their peers other citizens living in houses of similar size and age and within the same or different geographical boundaries, such as subdivision, zip code, or county. The users could also compare their consumption to others based on the size of their family and other attributes. This feature could help citizens determine if they are among the best in class . The framework can also be used by the utility companies to better understand their customers and to plan their services. To make the framework easily accessible, it is developed to be compatible with mobile consumer electronics devices.

  4. Secondary Data Analytics of Aquaporin Expression Levels in Glioblastoma Stem-Like Cells

    PubMed Central

    Isokpehi, Raphael D; Wollenberg Valero, Katharina C; Graham, Barbara E; Pacurari, Maricica; Sims, Jennifer N; Udensi, Udensi K; Ndebele, Kenneth

    2015-01-01

    Glioblastoma is the most common brain tumor in adults in which recurrence has been attributed to the presence of cancer stem cells in a hypoxic microenvironment. On the basis of tumor formation in vivo and growth type in vitro, two published microarray gene expression profiling studies grouped nine glioblastoma stem-like (GS) cell lines into one of two groups: full (GSf) or restricted (GSr) stem-like phenotypes. Aquaporin-1 (AQP1) and aquaporin-4 (AQP4) are water transport proteins that are highly expressed in primary glial-derived tumors. However, the expression levels of AQP1 and AQP4 have not been previously described in a panel of 92 glioma samples. Therefore, we designed secondary data analytics methods to determine the expression levels of AQP1 and AQP4 in GS cell lines and glioblastoma neurospheres. Our investigation also included a total of 2,566 expression levels from 28 Affymetrix microarray probe sets encoding 13 human aquaporins (AQP0–AQP12); CXCR4 (the receptor for stromal cell derived factor-1 [SDF-1], a potential glioma stem cell therapeutic target]); and PROM1 (gene encoding CD133, the widely used glioma stem cell marker). Interactive visual representation designs for integrating phenotypic features and expression levels revealed that inverse expression levels of AQP1 and AQP4 correlate with distinct phenotypes in a set of cell lines grouped into full and restricted stem-like phenotypes. Discriminant function analysis further revealed that AQP1 and AQP4 expression are better predictors for tumor formation and growth types in glioblastoma stem-like cells than are CXCR4 and PROM1. Future investigations are needed to characterize the molecular mechanisms for inverse expression levels of AQP1 and AQP4 in the glioblastoma stem-like neurospheres. PMID:26279619

  5. Secondary Data Analytics of Aquaporin Expression Levels in Glioblastoma Stem-Like Cells.

    PubMed

    Isokpehi, Raphael D; Wollenberg Valero, Katharina C; Graham, Barbara E; Pacurari, Maricica; Sims, Jennifer N; Udensi, Udensi K; Ndebele, Kenneth

    2015-01-01

    Glioblastoma is the most common brain tumor in adults in which recurrence has been attributed to the presence of cancer stem cells in a hypoxic microenvironment. On the basis of tumor formation in vivo and growth type in vitro, two published microarray gene expression profiling studies grouped nine glioblastoma stem-like (GS) cell lines into one of two groups: full (GSf) or restricted (GSr) stem-like phenotypes. Aquaporin-1 (AQP1) and aquaporin-4 (AQP4) are water transport proteins that are highly expressed in primary glial-derived tumors. However, the expression levels of AQP1 and AQP4 have not been previously described in a panel of 92 glioma samples. Therefore, we designed secondary data analytics methods to determine the expression levels of AQP1 and AQP4 in GS cell lines and glioblastoma neurospheres. Our investigation also included a total of 2,566 expression levels from 28 Affymetrix microarray probe sets encoding 13 human aquaporins (AQP0-AQP12); CXCR4 (the receptor for stromal cell derived factor-1 [SDF-1], a potential glioma stem cell therapeutic target]); and PROM1 (gene encoding CD133, the widely used glioma stem cell marker). Interactive visual representation designs for integrating phenotypic features and expression levels revealed that inverse expression levels of AQP1 and AQP4 correlate with distinct phenotypes in a set of cell lines grouped into full and restricted stem-like phenotypes. Discriminant function analysis further revealed that AQP1 and AQP4 expression are better predictors for tumor formation and growth types in glioblastoma stem-like cells than are CXCR4 and PROM1. Future investigations are needed to characterize the molecular mechanisms for inverse expression levels of AQP1 and AQP4 in the glioblastoma stem-like neurospheres.

  6. Matching renewable energy systems to village-level energy needs

    SciTech Connect

    Ashworth, J.H.; Neuendorffer, J.W.

    1980-06-01

    This report provides a five step process for matching alternative renewable energy technologies with energy needs in rural villages of developing countries. Analytic tools are given for each of the five steps as well as information that can be expected. Twelve characterization criteria are developed to assist in the matching process. Three of these criteria, called discrimination criteria, are used for preliminary screening of technology possibilities for each need. The other criteria address site-specific temporal, climatic, social, cultural, and environmental characteristics of the energy need, technology, and cost considerations. To illustrate the matching process, seven basic human needs for energy are matched with seven potential renewable energy technologies. The final portion of the paper discusses the advantages of such a matching process and the resources required to initiate such an effort within a development project. Specific recommendations are given for field-testing this process and actions that could be taken immediately in basic research and development, applied research and technology modification, demonstrations, and commercialization to assist in the future diffusion of renewable energy technologies to rural areas of developing countries.

  7. The Analytic Onion: Examining Training Issues from Different Levels of Analysis. Interim Technical Paper for Period July 1989-June 1991.

    ERIC Educational Resources Information Center

    Lamb, Theodore A.; Chin, Keric B. O.

    This paper proposes a conceptual framework based on different levels of analysis using the metaphor of the layers of an onion to help organize and structure thinking on research issues concerning training. It discusses the core of the "analytic onion," the biological level, and seven levels of analysis that surround that core: the individual, the…

  8. Analytical model for real time, noninvasive estimation of blood glucose level.

    PubMed

    Adhyapak, Anoop; Sidley, Matthew; Venkataraman, Jayanti

    2014-01-01

    The paper presents an analytical model to estimate blood glucose level from measurements made non-invasively and in real time by an antenna strapped to a patient's wrist. Some promising success has been shown by the RIT ETA Lab research group that an antenna's resonant frequency can track, in real time, changes in glucose concentration. Based on an in-vitro study of blood samples of diabetic patients, the paper presents a modified Cole-Cole model that incorporates a factor to represent the change in glucose level. A calibration technique using the input impedance technique is discussed and the results show a good estimation as compared to the glucose meter readings. An alternate calibration methodology has been developed that is based on the shift in the antenna resonant frequency using an equivalent circuit model containing a shunt capacitor to represent the shift in resonant frequency with changing glucose levels. Work under progress is the optimization of the technique with a larger sample of patients.

  9. Taste clusters of music and drugs: evidence from three analytic levels.

    PubMed

    Vuolo, Mike; Uggen, Christopher; Lageson, Sarah

    2014-09-01

    This article examines taste clusters of musical preferences and substance use among adolescents and young adults. Three analytic levels are considered: fixed effects analyses of aggregate listening patterns and substance use in US radio markets, logistic regressions of individual genre preferences and drug use from a nationally representative survey of US youth, and arrest and seizure data from a large American concert venue. A consistent picture emerges from all three levels: rock music is positively associated with substance use, with some substance-specific variability across rock sub-genres. Hip hop music is also associated with higher use, while pop and religious music are associated with lower use. These results are robust to fixed effects models that account for changes over time in radio markets, a comprehensive battery of controls in the individual-level survey, and concert data establishing the co-occurrence of substance use and music listening in the same place and time. The results affirm a rich tradition of qualitative and experimental studies, demonstrating how symbolic boundaries are simultaneously drawn around music and drugs.

  10. Taste clusters of music and drugs: evidence from three analytic levels.

    PubMed

    Vuolo, Mike; Uggen, Christopher; Lageson, Sarah

    2014-09-01

    This article examines taste clusters of musical preferences and substance use among adolescents and young adults. Three analytic levels are considered: fixed effects analyses of aggregate listening patterns and substance use in US radio markets, logistic regressions of individual genre preferences and drug use from a nationally representative survey of US youth, and arrest and seizure data from a large American concert venue. A consistent picture emerges from all three levels: rock music is positively associated with substance use, with some substance-specific variability across rock sub-genres. Hip hop music is also associated with higher use, while pop and religious music are associated with lower use. These results are robust to fixed effects models that account for changes over time in radio markets, a comprehensive battery of controls in the individual-level survey, and concert data establishing the co-occurrence of substance use and music listening in the same place and time. The results affirm a rich tradition of qualitative and experimental studies, demonstrating how symbolic boundaries are simultaneously drawn around music and drugs. PMID:24433204

  11. Energy levels for F-16 (Fluorine-16)

    NASA Astrophysics Data System (ADS)

    Sukhoruchkin, S. I.; Soroko, Z. N.

    This document is part of Subvolume C `Tables of Excitations of Proton- and Neutron-rich Unstable Nuclei' of Volume 19 `Nuclear States from Charged Particle Reactions' of Landolt-Börnstein - Group I `Elementary Particles, Nuclei and Atoms'. It provides energy levels for atomic nuclei of the isotope F-16 (fluorine, atomic number Z = 9, mass number A = 16).

  12. An analytical approach for predicting the energy capture and conversion by impulsively-excited bistable vibration energy harvesters

    NASA Astrophysics Data System (ADS)

    Harne, R. L.; Zhang, Chunlin; Li, Bing; Wang, K. W.

    2016-07-01

    Impulsive energies are abundant throughout the natural and built environments, for instance as stimulated by wind gusts, foot-steps, or vehicle-road interactions. In the interest of maximizing the sustainability of society's technological developments, one idea is to capture these high-amplitude and abrupt energies and convert them into usable electrical power such as for sensors which otherwise rely on less sustainable power supplies. In this spirit, the considerable sensitivity to impulse-type events previously uncovered for bistable oscillators has motivated recent experimental and numerical studies on the power generation performance of bistable vibration energy harvesters. To lead to an effective and efficient predictive tool and design guide, this research develops a new analytical approach to estimate the electroelastic response and power generation of a bistable energy harvester when excited by an impulse. Comparison with values determined by direct simulation of the governing equations shows that the analytically predicted net converted energies are very accurate for a wide range of impulse strengths. Extensive experimental investigations are undertaken to validate the analytical approach and it is seen that the predicted estimates of the impulsive energy conversion are in excellent agreement with the measurements, and the detailed structural dynamics are correctly reproduced. As a result, the analytical approach represents a significant leap forward in the understanding of how to effectively leverage bistable structures as energy harvesting devices and introduces new means to elucidate the transient and far-from-equilibrium dynamics of nonlinear systems more generally.

  13. Analytic second derivatives of the energy in the fragment molecular orbital method.

    PubMed

    Nakata, Hiroya; Nagata, Takeshi; Fedorov, Dmitri G; Yokojima, Satoshi; Kitaura, Kazuo; Nakamura, Shinichiro

    2013-04-28

    We developed the analytic second derivatives of the energy for the fragment molecular orbital (FMO) method. First we derived the analytic expressions and then introduced some approximations related to the first and second order coupled perturbed Hartree-Fock equations. We developed a parallel program for the FMO Hessian with approximations in GAMESS and used it to calculate infrared (IR) spectra and Gibbs free energies and to locate the transition states in SN2 reactions. The accuracy of the Hessian is demonstrated in comparison to ab initio results for polypeptides and a water cluster. By using the two residues per fragment division, we achieved the accuracy of 3 cm(-1) in the reduced mean square deviation of vibrational frequencies from ab initio for all three polyalanine isomers, while the zero point energy had the error not exceeding 0.3 kcal/mol. The role of the secondary structure on IR spectra, zero point energies, and Gibbs free energies is discussed.

  14. Analytic second derivatives of the energy in the fragment molecular orbital method

    NASA Astrophysics Data System (ADS)

    Nakata, Hiroya; Nagata, Takeshi; Fedorov, Dmitri G.; Yokojima, Satoshi; Kitaura, Kazuo; Nakamura, Shinichiro

    2013-04-01

    We developed the analytic second derivatives of the energy for the fragment molecular orbital (FMO) method. First we derived the analytic expressions and then introduced some approximations related to the first and second order coupled perturbed Hartree-Fock equations. We developed a parallel program for the FMO Hessian with approximations in GAMESS and used it to calculate infrared (IR) spectra and Gibbs free energies and to locate the transition states in SN2 reactions. The accuracy of the Hessian is demonstrated in comparison to ab initio results for polypeptides and a water cluster. By using the two residues per fragment division, we achieved the accuracy of 3 cm-1 in the reduced mean square deviation of vibrational frequencies from ab initio for all three polyalanine isomers, while the zero point energy had the error not exceeding 0.3 kcal/mol. The role of the secondary structure on IR spectra, zero point energies, and Gibbs free energies is discussed.

  15. Revisiting the four-level inverted-Y system under both Doppler-free and Doppler-broadened conditions: an analytical approach

    NASA Astrophysics Data System (ADS)

    Ghosh, Arindam; Islam, Khairul; Bhattacharyya, Dipankar; Bandyopadhyay, Amitava

    2016-10-01

    We report the occurrence of electromagnetically induced transparency (EIT) in the simulated probe response signal for a four-level inverted-Y type system that is being acted upon by a weak coherent probe field, a strong coherent pump field and a coherent repump field. There are two ground energy levels, one intermediate energy level and one uppermost energy level. The weak probe field couples the lowest ground level to the intermediate level whereas the repump field connects the other ground level with the intermediate level. The strong control field couples the intermediate level with the uppermost energy level, thereby forming an inverted-Y type system. The density matrix based theoretical model has been developed and solved analytically for this four-level system and the probe response signal has been simulated at different values of the control and repump Rabi frequencies, control and repump frequency detunings and under both Doppler-free and Doppler-broadened conditions using the parameters of 87Rb D2 transition. Extremely low line width (few tens of kHz) for the EIT signal has been noticed under thermal averaging for copropagating probe, control and repump field configuration. The EIT signal is found to be immune to the variation in the control Rabi frequency.

  16. Steering quantum transitions between three crossing energy levels

    SciTech Connect

    Ivanov, S. S.; Vitanov, N. V.

    2008-02-15

    We calculate the propagator and the transition probabilities for a coherently driven three-state quantum system. The energies of the three states change linearly in time, whereas the interactions between them are pulse shaped. We derive a highly accurate analytic approximation by assuming independent pairwise Landau-Zener transitions occurring instantly at the relevant avoided crossings, and adiabatic evolution elsewhere. Quantum interferences are identified, which occur due to different possible evolution paths in Hilbert space between an initial and a final state. A detailed comparison with numerical results for Gaussian-shaped pulses demonstrates a remarkable accuracy of the analytic approximation. We use the analytic results to derive estimates for the half-width of the excitation profile, and for the parameters required for creation of a maximally coherent superposition of the three states. These results are of potential interest in ladder climbing in alkali-metal atoms by chirped laser pulses, in quantum rotors, in transitions between Zeeman sublevels of a J=1 level in a magnetic field, and in control of entanglement of a pair of spin-1/2 particles. The results for the three-state system can be generalized, without essential difficulties, to higher dimensions.

  17. Fermi level stabilization energy in cadmium oxide

    SciTech Connect

    Speaks, D. T.; Mayer, M. A.; Yu, K. M.; Mao, S. S.; Haller, E. E.; Walukiewicz, W.

    2010-04-08

    We have studied the effects of high concentrations of native point defects on the electrical and optical properties of CdO. The defects were introduced by irradiation with high energy He+, Ne+, Ar+ and C+ ions. Increasing the irradiation damage with particles heavier than He+ increases the electron concentration until a saturation level of 5x1020 cm-3 is reached. In contrast, due to the ionic character and hence strong dynamic annealing of CdO, irradiation with much lighter He+ stabilizes the electron concentration at a much lower level of 1.7x1020 cm-3. A large shift of the optical absorption edge with increasing electron concentration in irradiated samples is explained by the Burstein-Moss shift corrected for electron-electron and electron-ion interactions. The saturation of the electron concentration and the optical absorption edge energy are consistent with a defect induced stabilization of the Fermi energy at 1 eV above the conduction band edge. The result is in a good agreement with previously determined Fermi level pinning energies on CdO surfaces. The results indicate that CdO shares many similarities with InN, as both materials exhibit extremely large electron affinities and an unprecedented propensity for n-type conductivity.

  18. Caregiver's education level and child's dental caries in African Americans: a path analytic study.

    PubMed

    Heima, Masahiro; Lee, Wonik; Milgrom, Peter; Nelson, Suchita

    2015-01-01

    The objective of this study was to investigate the influence of caregiver education level on children's dental caries mediated by both caregiver and child oral health behaviors. Participants were 423 low-income African American kindergarteners and their caregivers who were part of a school-based randomized clinical trial. Path analysis tested the hypothesis that caregiver education level affected untreated dental caries and cumulative overall caries experience (decayed or filled teeth) through the mediating influence of frequency of dental visits, use of routine care, and frequency of toothbrushing for both the caregiver and the child. The results supported the hypothesis: caregivers who completed high school were 1.76 times more likely to visit dentists compared with those who did not complete high school (e(0.56) = 1.76, 95% CI: 1.03-2.99), which in turn was associated with 5.78 times greater odds of dental visits among their children (e(1.76) = 5.78, 95% CI: 3.53-9.48). Children's dental visits, subsequently, were associated with 26% fewer untreated decayed teeth compared with children without dental visits (e(-0.31) = 0.74, 95% CI: 0.60-0.91). However, this path was not present in the model with overall caries experience. Additionally, caregiver education level was directly associated with 34% less untreated decayed teeth (e(-0.42) = 0.66, 95% CI: 0.54-0.79) and 28% less decayed or filled teeth (e(-0.32) = 0.72, 95% CI: 0.60-0.88) among the children. This study overcomes important conceptual and analytic limitations in the existing literature. The findings confirm the role of caregiver education in child dental caries and indicate that caregiver's behavioral factors are important mediators of child oral health.

  19. Caregiver's education level and child's dental caries in African Americans: a path analytic study.

    PubMed

    Heima, Masahiro; Lee, Wonik; Milgrom, Peter; Nelson, Suchita

    2015-01-01

    The objective of this study was to investigate the influence of caregiver education level on children's dental caries mediated by both caregiver and child oral health behaviors. Participants were 423 low-income African American kindergarteners and their caregivers who were part of a school-based randomized clinical trial. Path analysis tested the hypothesis that caregiver education level affected untreated dental caries and cumulative overall caries experience (decayed or filled teeth) through the mediating influence of frequency of dental visits, use of routine care, and frequency of toothbrushing for both the caregiver and the child. The results supported the hypothesis: caregivers who completed high school were 1.76 times more likely to visit dentists compared with those who did not complete high school (e(0.56) = 1.76, 95% CI: 1.03-2.99), which in turn was associated with 5.78 times greater odds of dental visits among their children (e(1.76) = 5.78, 95% CI: 3.53-9.48). Children's dental visits, subsequently, were associated with 26% fewer untreated decayed teeth compared with children without dental visits (e(-0.31) = 0.74, 95% CI: 0.60-0.91). However, this path was not present in the model with overall caries experience. Additionally, caregiver education level was directly associated with 34% less untreated decayed teeth (e(-0.42) = 0.66, 95% CI: 0.54-0.79) and 28% less decayed or filled teeth (e(-0.32) = 0.72, 95% CI: 0.60-0.88) among the children. This study overcomes important conceptual and analytic limitations in the existing literature. The findings confirm the role of caregiver education in child dental caries and indicate that caregiver's behavioral factors are important mediators of child oral health. PMID:25661111

  20. Analytic expressions for the proximity energy, the fusion process and the α emission

    NASA Astrophysics Data System (ADS)

    Moustabchir, R.; Royer, G.

    2001-02-01

    The entrance and exit channels through quasimolecular shapes are compatible with the experimental data on fusion, light nucleus and α emissions when the proximity energy is taken into account. Analytic expressions allowing to determine rapidly this proximity energy are presented as well as formulas for the fusion barrier heights and radii and for the α emission barriers. Predictions for half-lives of exotic α emissions are proposed.

  1. Analytical sensitivities and energies of thermal neutron capture gamma rays II

    USGS Publications Warehouse

    Senftle, F.E.; Moore, H.D.; Leep, D.B.; El-Kady, A.; Duffey, D.

    1971-01-01

    A table of the analytical sensitivities of the principal lines in the thermal neutron capture gamma-ray spectrum from 0 to 3 MeV has been compiled for most of the elements. A tabulation of the full-energy, single-escape, and double-escape peaks has also been made according to energy. The tables are useful for spectral interpretation and calibration. ?? 1971.

  2. Analytical sensitivities and energies of thermal-neutron-capture gamma rays

    USGS Publications Warehouse

    Duffey, D.; El-Kady, A.; Senftle, F.E.

    1970-01-01

    A table of the analytical sensitivities of the principal lines in the thermal-neutron-capture gamma ray spectrum has been compiled for most of the elements. In addition a second table of the full-energy, single-escape, and double-escape peaks has been compiled according to energy for all significant lines above 3 MeV. Lines that contrast well with adjacent lines are noted as prominent. The tables are useful for spectral interpretation and calibration. ?? 1970.

  3. Automated drawing system of quantum energy levels

    NASA Astrophysics Data System (ADS)

    Stampoultzis, M.; Sinatkas, J.; Tsakstara, V.; Kosmas, T. S.

    2014-03-01

    The purpose of this work is to derive an automated system that provides advantageous drawings of energy spectra for quantum systems (nuclei, atoms, molecules, etc.) required in various physical sciences. The automation involves the development of appropriate computational code and graphical imaging system based on raw data insertion, theoretical calculations and experimental or bibliographic data insertion. The system determines the appropriate scale to depict graphically with the best possible way in the available space. The presently developed code operates locally and the results are displayed on the screen and can be exported to a PostScript file. We note its main features to arrange and visualize in the available space the energy levels with their identity, taking care the existence in the final diagram the least auxiliary deviations. Future improvements can be the use of Java and the availability on the Internet. The work involves the automated plotting of energy levels in molecules, atoms, nuclei and other types of quantized energy spectra. The automation involves the development of an appropriate computational code and graphical imaging system.

  4. Defect energy levels from current transient recording

    NASA Astrophysics Data System (ADS)

    Momayezi, Michael

    1991-07-01

    Silicon detectors are widely used in high energy physics in vertexing and calorimetry applications. The radiative environment will introduce defects with energy levels in the bandgap into the crystals. At the high levels of radiation present at proton accelerators the defect concentration will easily approach or exceed the doping concentration of the usual high ohmic material. DLTS, the most common technique for defect characterization is known to fail under these conditions. To study heavy radiation damage in silicon detectors a new method has been developed. Using a DLTS-like pulser setup, the current transient from trap emptying is recorded on a fast digital scope being read out by a microcomputer. This is repeatedly done during a temperature scan. The time integral of the current transient equals the number of traps present and the activation enthalpy is found from the temperature dependence of the emission life time. If there is more than one energy level present the individual components may be extracted by a fitting procedure from the then multiexponential current transient. The sensitivity reached so far is, noise and systematics considered, ˜10 9 traps. Lifetimes between 5 μs and 5 ms are covered.

  5. A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

    1991-01-01

    Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

  6. Analytical description of nonlinear particle transport in slab turbulence: High particle energies and stochastic acceleration

    SciTech Connect

    Shalchi, A.

    2012-10-15

    Pitch-angle scattering, parallel spatial diffusion, and stochastic acceleration of cosmic rays are investigated analytically. Based on a second-order quasilinear theory, we derive analytical expressions for the aforementioned transport parameters for all possible magnetic field strengths and particle energies. This work complements previous work where only parallel diffusion for low energetic particles was considered. Furthermore, we compute the first time the momentum diffusion coefficient. It is also shown that the relation between the momentum diffusion coefficient and the parallel spatial diffusion coefficient is more complicated than assumed in previous work.

  7. The molecular potential energy surface and vibrational energy levels of methyl fluoride. Part II.

    PubMed

    Manson, Steven A; Law, Mark M; Atkinson, Ian A; Thomson, Grant A

    2006-06-28

    New analytical bending and stretching, ground electronic state, potential energy surfaces for CH(3)F are reported. The surfaces are expressed in bond-length, bond-angle internal coordinates. The four-dimensional stretching surface is an accurate, least squares fit to over 2000 symmetrically unique ab initio points calculated at the CCSD(T) level. Similarly, the five-dimensional bending surface is a fit to over 1200 symmetrically unique ab initio points. This is an important first stage towards a full nine-dimensional potential energy surface for the prototype CH(3)F molecule. Using these surfaces, highly excited stretching and (separately) bending vibrational energy levels of CH(3)F are calculated variationally using a finite basis representation method. The method uses the exact vibrational kinetic energy operator derived for XY(3)Z systems by Manson and Law (preceding paper, Part I, Phys. Chem. Chem. Phys., 2006, 8, DOI: 10.1039/b603106d). We use the full C(3v) symmetry and the computer codes are designed to use an arbitrary potential energy function. Ultimately, these results will be used to design a compact basis for fully coupled stretch-bend calculations of the vibrational energy levels of the CH(3)F system.

  8. Energy-level alignment at organic heterointerfaces

    PubMed Central

    Oehzelt, Martin; Akaike, Kouki; Koch, Norbert; Heimel, Georg

    2015-01-01

    Today’s champion organic (opto-)electronic devices comprise an ever-increasing number of different organic-semiconductor layers. The functionality of these complex heterostructures largely derives from the relative alignment of the frontier molecular-orbital energies in each layer with respect to those in all others. Despite the technological relevance of the energy-level alignment at organic heterointerfaces, and despite continued scientific interest, a reliable model that can quantitatively predict the full range of phenomena observed at such interfaces is notably absent. We identify the limitations of previous attempts to formulate such a model and highlight inconsistencies in the interpretation of the experimental data they were based on. We then develop a theoretical framework, which we demonstrate to accurately reproduce experiment. Applying this theory, a comprehensive overview of all possible energy-level alignment scenarios that can be encountered at organic heterojunctions is finally given. These results will help focus future efforts on developing functional organic interfaces for superior device performance. PMID:26702447

  9. Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.

    PubMed

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos

    2012-12-21

    Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.

  10. Analytical design of a superconducting magnetic energy storage for pulsed power peak

    SciTech Connect

    Netter, D.; Leveque, J.; Rezzoug, A.; Caron, J.P.; Sargos, F.M.

    1996-09-01

    A Superconducting Magnetic Energy Storage can be used to produce very high pulsed power peak. A superconducting coil is magnetically coupled with another coil linked to the load. During the storage phase, the current is constant. In order to transfer the energy to the load, the authors cause the quench of the superconducting coil. It is very important to know the efficiency of the transfer and how much energy is discharged in the Helium vessel. In this paper, they propose an analytical method which enables to calculate very quickly the electrical parameters of such a device.

  11. Analytical modeling and experimental validation of a structurally integrated piezoelectric energy harvester on a thin plate

    NASA Astrophysics Data System (ADS)

    Aridogan, U.; Basdogan, I.; Erturk, A.

    2014-04-01

    Vibration-based energy harvesting using piezoelectric cantilevers has been extensively studied over the past decade. As an alternative to cantilevered harvesters, piezoelectric patch harvesters integrated to thin plates can be more convenient for use in marine, aerospace and automotive applications since these systems are often composed of thin plate-like structures with various boundary conditions. In this paper, we present analytical electroelastic modeling of a piezoelectric energy harvester structurally integrated to a thin plate along with experimental validations. The distributed-parameter electroelastic model of the thin plate with the piezoceramic patch harvester is developed based on Kirchhoff’s plate theory for all-four-edges clamped (CCCC) boundary conditions. Closed-form steady-state response expressions for coupled electrical output and structural vibration are obtained under transverse point force excitation. Analytical electroelastic frequency response functions (FRFs) relating the voltage output and vibration response to force input are derived and generalized for different boundary conditions. Experimental validation and extensive theoretical analysis efforts are then presented with a case study employing a thin PZT-5A piezoceramic patch attached on the surface of a rectangular aluminum CCCC plate. The importance of positioning of the piezoceramic patch harvester is discussed through an analysis of dynamic strain distribution on the overall plate surface. The electroelastic model is validated by a comparison of analytical and experimental FRFs for a wide range of resistive electrical boundary conditions. Finally, power generation performance of the structurally integrated piezoceramic patch harvester from multiple vibration modes is investigated analytically and experimentally.

  12. A Multi-Level Middle-Out Cross-Zooming Approach for Large Graph Analytics

    SciTech Connect

    Wong, Pak C.; Mackey, Patrick S.; Cook, Kristin A.; Rohrer, Randall M.; Foote, Harlan P.; Whiting, Mark A.

    2009-10-11

    This paper presents a working graph analytics model that embraces the strengths of the traditional top-down and bottom-up approaches with a resilient crossover concept to exploit the vast middle-ground information overlooked by the two extreme analytical approaches. Our graph analytics model is developed in collaboration with researchers and users, who carefully studied the functional requirements that reflect the critical thinking and interaction pattern of a real-life intelligence analyst. To evaluate the model, we implement a system prototype, known as GreenHornet, which allows our analysts to test the theory in practice, identify the technological and usage-related gaps in the model, and then adapt the new technology in their work space. The paper describes the implementation of GreenHornet and compares its strengths and weaknesses against the other prevailing models and tools.

  13. Updated analytical solutions of continuity equation for electron beams precipitation - II. Mixed energy losses

    NASA Astrophysics Data System (ADS)

    Zharkova, V. V.; Dobranskis, R. R.

    2016-06-01

    In this paper we consider simultaneous analytical solutions of continuity equations for electron beam precipitation (a) in collisional losses and (b) in ohmic losses, or mixed energy losses (MEL) by applying the iterative method to calculate the resulting differential densities at given precipitation depth. The differential densities of precipitating electrons derived from the analytical solutions for MELs reveal increased flattening at energies below 10-30 keV compared to a pure collisional case. This flattening becomes stronger with an increasing precipitation depth turning into a positive slope at greater precipitation depths in the chromosphere resulting in a differential density distribution with maximum that shifts towards higher energies with increase in column depth, while the differential densities combining precipitating and returning electrons are higher at lower energies than those for a pure collisional case. The resulting hard X-ray (HXR) emission produced by the beams with different initial energy fluxes and spectral indices is calculated using the MEL approach for different ratios between the differential densities of precipitating and returning electrons. The number of returning electrons can be even further enhanced by a magnetic mirroring, not considered in the present model, while dominating at lower atmospheric depths where the magnetic convergence and magnitude are the highest. The proposed MEL approach provides an opportunity to account simultaneously for both collisional and ohmic losses in flaring events, which can be used for a quick spectral fitting of HXR spectra and evaluation of a fraction of returning electrons versus precipitating ones. The semi-analytical MEL approach is used for spectral fitting to Reuven High Energy Solar Spectroscopic Imager observations of nine C, M and X class flares revealing a close fit to the observations and good resemblance to numerical FP solutions.

  14. Knowledge, Skills, and Abilities for Entry-Level Business Analytics Positions: A Multi-Method Study

    ERIC Educational Resources Information Center

    Cegielski, Casey G.; Jones-Farmer, L. Allison

    2016-01-01

    It is impossible to deny the significant impact from the emergence of big data and business analytics on the fields of Information Technology, Quantitative Methods, and the Decision Sciences. Both industry and academia seek to hire talent in these areas with the hope of developing organizational competencies. This article describes a multi-method…

  15. THE IMPORTANCE OF PROPER INTENSITY CALIBRATION FOR RAMAN ANALYSIS OF LOW-LEVEL ANALYTES IN WATER

    EPA Science Inventory

    Modern dispersive Raman spectroscopy offers unique advantages for the analysis of low-concentration analytes in aqueous solution. However, we have found that proper intensity calibration is critical for obtaining these benefits. This is true not only for producing spectra with ...

  16. Measuring Energy Metabolism in the Mouse – Theoretical, Practical, and Analytical Considerations

    PubMed Central

    Speakman, John R.

    2012-01-01

    The mouse is one of the most important model organisms for understanding human genetic function and disease. This includes characterization of the factors that influence energy expenditure and dysregulation of energy balance leading to obesity and its sequelae. Measuring energy metabolism in the mouse presents a challenge because the animals are small, and in this respect it presents similar challenges to measuring energy demands in many other species of small mammal. This paper considers some theoretical, practical, and analytical considerations to be considered when measuring energy expenditure in mice. Theoretically total daily energy expenditure is comprised of several different components: basal or resting expenditure, physical activity, thermoregulation, and the thermic effect of food. Energy expenditure in mice is normally measured using open flow indirect calorimetry apparatus. Two types of system are available – one of which involves a single small Spartan chamber linked to a single analyzer, which is ideal for measuring the individual components of energy demand. The other type of system involves a large chamber which mimics the home cage environment and is generally configured with several chambers/analyzer. These latter systems are ideal for measuring total daily energy expenditure but at present do not allow accurate decomposition of the total expenditure into its components. The greatest analytical challenge for mouse expenditure data is how to account for body size differences between individuals. This has been a matter of some discussion for at least 120 years. The statistically most appropriate approach is to use analysis of covariance with individual aspects of body composition as independent predictors. PMID:23504620

  17. Measuring energy metabolism in the mouse - theoretical, practical, and analytical considerations.

    PubMed

    Speakman, John R

    2013-01-01

    The mouse is one of the most important model organisms for understanding human genetic function and disease. This includes characterization of the factors that influence energy expenditure and dysregulation of energy balance leading to obesity and its sequelae. Measuring energy metabolism in the mouse presents a challenge because the animals are small, and in this respect it presents similar challenges to measuring energy demands in many other species of small mammal. This paper considers some theoretical, practical, and analytical considerations to be considered when measuring energy expenditure in mice. Theoretically total daily energy expenditure is comprised of several different components: basal or resting expenditure, physical activity, thermoregulation, and the thermic effect of food. Energy expenditure in mice is normally measured using open flow indirect calorimetry apparatus. Two types of system are available - one of which involves a single small Spartan chamber linked to a single analyzer, which is ideal for measuring the individual components of energy demand. The other type of system involves a large chamber which mimics the home cage environment and is generally configured with several chambers/analyzer. These latter systems are ideal for measuring total daily energy expenditure but at present do not allow accurate decomposition of the total expenditure into its components. The greatest analytical challenge for mouse expenditure data is how to account for body size differences between individuals. This has been a matter of some discussion for at least 120 years. The statistically most appropriate approach is to use analysis of covariance with individual aspects of body composition as independent predictors. PMID:23504620

  18. Measuring energy metabolism in the mouse - theoretical, practical, and analytical considerations.

    PubMed

    Speakman, John R

    2013-01-01

    The mouse is one of the most important model organisms for understanding human genetic function and disease. This includes characterization of the factors that influence energy expenditure and dysregulation of energy balance leading to obesity and its sequelae. Measuring energy metabolism in the mouse presents a challenge because the animals are small, and in this respect it presents similar challenges to measuring energy demands in many other species of small mammal. This paper considers some theoretical, practical, and analytical considerations to be considered when measuring energy expenditure in mice. Theoretically total daily energy expenditure is comprised of several different components: basal or resting expenditure, physical activity, thermoregulation, and the thermic effect of food. Energy expenditure in mice is normally measured using open flow indirect calorimetry apparatus. Two types of system are available - one of which involves a single small Spartan chamber linked to a single analyzer, which is ideal for measuring the individual components of energy demand. The other type of system involves a large chamber which mimics the home cage environment and is generally configured with several chambers/analyzer. These latter systems are ideal for measuring total daily energy expenditure but at present do not allow accurate decomposition of the total expenditure into its components. The greatest analytical challenge for mouse expenditure data is how to account for body size differences between individuals. This has been a matter of some discussion for at least 120 years. The statistically most appropriate approach is to use analysis of covariance with individual aspects of body composition as independent predictors.

  19. A new analytical framework for assessing the effect of sea-level rise and dredging on tidal damping in estuaries

    NASA Astrophysics Data System (ADS)

    Cai, Huayang; Savenije, Hubert H. G.; Toffolon, Marco

    2012-09-01

    This paper explores different analytical solutions of the tidal hydraulic equations in convergent estuaries. Linear and quasi-nonlinear models are compared for given geometry, friction, and tidal amplitude at the seaward boundary, proposing a common theoretical framework and showing that the main difference between the examined models lies in the treatment of the friction term. A general solution procedure is proposed for the set of governing analytical equations expressed in dimensionless form, and a new analytical expression for the tidal damping is derived as a weighted average of two solutions, characterized by the usual linearized formulation and the quasi-nonlinear Lagrangean treatment of the friction term. The different analytical solutions are tested against fully nonlinear numerical results for a wide range of parameters, and compared with observations in the Scheldt estuary. Overall, the new method compares best with the numerical solution and field data. The new accurate relationship for the tidal damping is then exploited for a classification of estuaries based on the distance of the tidally averaged depth from the ideal depth (relative to vanishing amplification) and the critical depth (condition for maximum amplification). Finally, the new model is used to investigate the effect of depth variations on the tidal dynamics in 23 real estuaries, highlighting the usefulness of the analytical method to assess the influence of human interventions (e.g. by dredging) and global sea-level rise on the estuarine environment.

  20. Analytical calculation of proton linear energy transfer in voxelized geometries including secondary protons

    NASA Astrophysics Data System (ADS)

    Sanchez-Parcerisa, D.; Cortés-Giraldo, M. A.; Dolney, D.; Kondrla, M.; Fager, M.; Carabe, A.

    2016-02-01

    In order to integrate radiobiological modelling with clinical treatment planning for proton radiotherapy, we extended our in-house treatment planning system FoCa with a 3D analytical algorithm to calculate linear energy transfer (LET) in voxelized patient geometries. Both active scanning and passive scattering delivery modalities are supported. The analytical calculation is much faster than the Monte-Carlo (MC) method and it can be implemented in the inverse treatment planning optimization suite, allowing us to create LET-based objectives in inverse planning. The LET was calculated by combining a 1D analytical approach including a novel correction for secondary protons with pencil-beam type LET-kernels. Then, these LET kernels were inserted into the proton-convolution-superposition algorithm in FoCa. The analytical LET distributions were benchmarked against MC simulations carried out in Geant4. A cohort of simple phantom and patient plans representing a wide variety of sites (prostate, lung, brain, head and neck) was selected. The calculation algorithm was able to reproduce the MC LET to within 6% (1 standard deviation) for low-LET areas (under 1.7 keV μm-1) and within 22% for the high-LET areas above that threshold. The dose and LET distributions can be further extended, using radiobiological models, to include radiobiological effectiveness (RBE) calculations in the treatment planning system. This implementation also allows for radiobiological optimization of treatments by including RBE-weighted dose constraints in the inverse treatment planning process.

  1. Analytical calculation of proton linear energy transfer in voxelized geometries including secondary protons.

    PubMed

    Sanchez-Parcerisa, D; Cortés-Giraldo, M A; Dolney, D; Kondrla, M; Fager, M; Carabe, A

    2016-02-21

    In order to integrate radiobiological modelling with clinical treatment planning for proton radiotherapy, we extended our in-house treatment planning system FoCa with a 3D analytical algorithm to calculate linear energy transfer (LET) in voxelized patient geometries. Both active scanning and passive scattering delivery modalities are supported. The analytical calculation is much faster than the Monte-Carlo (MC) method and it can be implemented in the inverse treatment planning optimization suite, allowing us to create LET-based objectives in inverse planning. The LET was calculated by combining a 1D analytical approach including a novel correction for secondary protons with pencil-beam type LET-kernels. Then, these LET kernels were inserted into the proton-convolution-superposition algorithm in FoCa. The analytical LET distributions were benchmarked against MC simulations carried out in Geant4. A cohort of simple phantom and patient plans representing a wide variety of sites (prostate, lung, brain, head and neck) was selected. The calculation algorithm was able to reproduce the MC LET to within 6% (1 standard deviation) for low-LET areas (under 1.7 keV μm(-1)) and within 22% for the high-LET areas above that threshold. The dose and LET distributions can be further extended, using radiobiological models, to include radiobiological effectiveness (RBE) calculations in the treatment planning system. This implementation also allows for radiobiological optimization of treatments by including RBE-weighted dose constraints in the inverse treatment planning process.

  2. Analytical Model for Prediction of Reduced Strain Energy Release Rate of Single-Side-Patched Plates

    NASA Astrophysics Data System (ADS)

    Kwon, Y. W.; Lee, W. Y.; McGee, A. S.; Hart, D. C.; Loup, D. C.; Rasmussen, E. A.

    2013-12-01

    A study was undertaken to develop an analytical model that can predict how much reduction in Strain Energy Release Rate (SERR) can be achieved by repairing a cracked plate using a single-side bonded patch. The plate may be subjected to inplane or out-of-plane bending loading. Furthermore, the plate may be flat or curved in a cylindrical shape. The model helps to select patch material (i.e., elastic modulus of the material) and the appropriate patch size in order to reduce the SERR at the crack tip of the patched base plate. In other words, the analytical model can be utilized to select the patch material and patch dimensions required to achieve the desired SERR for a cracked base plate with known modulus, thickness, and crack size. The model is based on axial and bending stresses of the single-side strap joint configuration, which are related to the SERR at the crack tip of a plate with a single-side patch repair. In order to verify the analytical model, finite element analyses were conducted to determine stresses as well as SERR in many different patched plates. The numerical study confirmed the validity of the analytical model in predicting the reduction ratio of SERR resulting from the single-side patch repair.

  3. Analytical Formalism for the Interaction of Two-Level Quantum Systems with Metal Nanoresonators

    NASA Astrophysics Data System (ADS)

    Yang, Jianji; Perrin, Mathias; Lalanne, Philippe

    2015-04-01

    Hybrid systems made of quantum emitters and plasmonic nanoresonators offer a unique platform to implement artificial atoms with completely novel optical responses that are not available otherwise. However, their theoretical analysis is difficult, and since many degrees of freedom have to be explored, engineering their optical properties remains challenging. Here, we propose a new formalism that removes most limitations encountered in previous analytical treatments and allows a flexible and efficient study of complex nanoresonators with arbitrary shapes in an almost fully analytically way. The formalism brings accurate closed-form expressions for the hybrid-system optical response and provides an intuitive description based on the coupling between the quantum emitters and the resonance modes of the nanoresonator. The ability to quickly predict light-scattering properties of hybrid systems paves the way to a deep exploration of their fascinating properties and may enable rapid optimization of quantum plasmonic metamaterials or quantum information devices.

  4. Determination of natural and depleted uranium in urine at the ppt level: an interlaboratory analytical exercise.

    PubMed

    Ough, E A; Lewis, B J; Andrews, W S; Bennett, L G I; Hancock, R G V; D'Agastino, P A

    2006-05-01

    An analytical exercise was initiated in order to determine those procedures with the capability to measure total uranium and uranium (238U/235U) isotopic ratios in urine samples containing >0.02 microg U kg-1 urine. A host laboratory prepared six identical sets of twelve synthetic urine samples containing total uranium in the range of 25 to 770 ng U kg-1 urine and with 238U/235U isotopic ratios ranging from 138 (100% NU) to 215 (51% DU). Sets of samples were shipped to five testing laboratories (four based in Canada and one based in Europe). Each laboratory utilized one of the following analytical techniques: sector field inductively coupled plasma mass spectrometry (ICP-SF-MS), quadrupole inductively coupled plasma mass spectrometry (ICP-Q-MS), thermal ionization mass spectrometry (TIMS), and instrumental/delayed neutron activation analysis (I/DNAA), in their analyses. PMID:16607181

  5. Analytical energy gradients for second-order multireference perturbation theory using density fitting.

    PubMed

    Győrffy, Werner; Shiozaki, Toru; Knizia, Gerald; Werner, Hans-Joachim

    2013-03-14

    We present algorithms for computing analytical energy gradients for multi-configuration self-consistent field methods and partially internally contracted complete active space second-order perturbation theory (CASPT2) using density fitting (DF). Our implementation is applicable to both single-state and multi-state CASPT2 analytical gradients. The accuracy of the new methods is demonstrated for structures and excitation energies of valence and Rydberg states of pyrrole, as well as for structures and adiabatic singlet-triplet energy splittings for the hydro-, the O,O(')-formato-, and the N,N(')-diiminato-copper-dioxygen complexes. It is shown that the effects of density fitting on optimized structures and relative energies are negligible. For cases in which the total cost is dominated by the integral evaluations and transformations, the DF-CASPT2 gradient calculations are found to be faster than the corresponding conventional calculations by typically a factor of three to five using triple-ζ basis sets, and by about a factor of ten using quadruple-ζ basis sets.

  6. Analytical approach for determining the mean water level profile in an estuary with substantial fresh water discharge

    NASA Astrophysics Data System (ADS)

    Cai, Huayang; Savenije, Hubert H. G.; Jiang, Chenjuan; Zhao, Lili; Yang, Qingshu

    2016-03-01

    The mean water level in estuaries rises in the landward direction due to a combination of the density gradient, the tidal asymmetry, and the backwater effect. This phenomenon is more prominent under an increase of the fresh water discharge, which strongly intensifies both the tidal asymmetry and the backwater effect. However, the interactions between tide and river flow and their individual contributions to the rise of the mean water level along the estuary are not yet completely understood. In this study, we adopt an analytical approach to describe the tidal wave propagation under the influence of substantial fresh water discharge, where the analytical solutions are obtained by solving a set of four implicit equations for the tidal damping, the velocity amplitude, the wave celerity, and the phase lag. The analytical model is used to quantify the contributions made by tide, river, and tide-river interaction to the water level slope along the estuary, which sheds new light on the generation of backwater due to tide-river interaction. Subsequently, the method is applied to the Yangtze estuary under a wide range of river discharge conditions where the influence of both tidal amplitude and fresh water discharge on the longitudinal variation of the mean tidal water level is explored. Analytical model results show that in the tide-dominated region the mean water level is mainly controlled by the tide-river interaction, while it is primarily determined by the river flow in the river-dominated region, which is in agreement with previous studies. Interestingly, we demonstrate that the effect of the tide alone is most important in the transitional zone, where the ratio of velocity amplitude to river flow velocity approaches unity. This has to do with the fact that the contribution of tidal flow, river flow, and tide-river interaction to the residual water level slope are all proportional to the square of the velocity scale. Finally, we show that, in combination with extreme

  7. Fairness at the collective level: a meta-analytic examination of the consequences and boundary conditions of organizational justice climate.

    PubMed

    Whitman, Daniel S; Caleo, Suzette; Carpenter, Nichelle C; Horner, Margaret T; Bernerth, Jeremy B

    2012-07-01

    This article uses meta-analytic methods (k = 38) to examine the relationship between organizational justice climate and unit-level effectiveness. Overall, our results suggest that the relationship between justice and effectiveness is significant (ρ = .40) when both constructs are construed at the collective level. Our results also indicate that distributive justice climate was most strongly linked with unit-level performance (e.g., productivity, customer satisfaction), whereas interactional justice was most strongly related to unit-level processes (e.g., organizational citizenship behavior, cohesion). We also show that a number of factors moderate this relationship, including justice climate strength, the level of referent in the justice measure, the hierarchical level of the unit, and how criteria are classified. We elaborate on these findings and attempt to provide a clearer direction for future research in this area. PMID:22486364

  8. Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule.

    PubMed

    You, Yang; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang; Wang, Li-Zhi

    2016-01-15

    The analytic potential energy functions (APEFs) of the X(1)Σ(+), 2(1)Σ(+), a(3)Σ(+), and 2(3)Σ(+) states of the LiRb molecule are obtained using Morse long-range potential energy function with damping function and nonlinear least-squares method. These calculations were based on the potential energy curves (PECs) calculated using the multi-reference configuration interaction (MRCI) method. The reliability of the APEFs is confirmed using the curves of their first and second derivatives. By using the obtained APEFs, the rotational and vibrational energy levels of the states are determined by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters, which are deduced using Dunham expansion, and the obtained rotational and vibrational levels are compared with the reported theoretical and experimental values. The correlation effect of the electrons of the inner shell remarkably improves the results compared with the experimental spectroscopic parameters. For the first time, the APEFs for the dipole moments and transition dipole moments of the states have been determined based on the curves obtained from the MRCI calculations.

  9. Highly accurate analytical energy of a two-dimensional exciton in a constant magnetic field

    NASA Astrophysics Data System (ADS)

    Hoang, Ngoc-Tram D.; Nguyen, Duy-Anh P.; Hoang, Van-Hung; Le, Van-Hoang

    2016-08-01

    Explicit expressions are given for analytically describing the dependence of the energy of a two-dimensional exciton on magnetic field intensity. These expressions are highly accurate with the precision of up to three decimal places for the whole range of the magnetic field intensity. The results are shown for the ground state and some excited states; moreover, we have all formulae to obtain similar expressions of any excited state. Analysis of numerical results shows that the precision of three decimal places is maintained for the excited states with the principal quantum number of up to n=100.

  10. A novel analytical approximation technique for highly nonlinear oscillators based on the energy balance method

    NASA Astrophysics Data System (ADS)

    Hosen, Md. Alal; Chowdhury, M. S. H.; Ali, Mohammad Yeakub; Ismail, Ahmad Faris

    In the present paper, a novel analytical approximation technique has been proposed based on the energy balance method (EBM) to obtain approximate periodic solutions for the focus generalized highly nonlinear oscillators. The expressions of the natural frequency-amplitude relationship are obtained using a novel analytical way. The accuracy of the proposed method is investigated on three benchmark oscillatory problems, namely, the simple relativistic oscillator, the stretched elastic wire oscillator (with a mass attached to its midpoint) and the Duffing-relativistic oscillator. For an initial oscillation amplitude A0 = 100, the maximal relative errors of natural frequency found in three oscillators are 2.1637%, 0.0001% and 1.201%, respectively, which are much lower than the errors found using the existing methods. It is highly remarkable that an excellent accuracy of the approximate natural frequency has been found which is valid for the whole range of large values of oscillation amplitude as compared with the exact ones. Very simple solution procedure and high accuracy that is found in three benchmark problems reveal the novelty, reliability and wider applicability of the proposed analytical approximation technique.

  11. Leveraging Smart Meter Data through Advanced Analytics: Applications to Building Energy Efficiency

    NASA Astrophysics Data System (ADS)

    Jalori, Saurabh

    The poor energy efficiency of buildings is a major barrier to alleviating the energy dilemma. Historically, monthly utility billing data was widely available and analytical methods for identifying building energy efficiency improvements, performing building Monitoring and Verification (M&V) and continuous commissioning (CCx) were based on them. Although robust, these methods were not sensitive enough to detect a number of common causes for increased energy use. In recent years, prevalence of short-term building energy consumption data, also known as Energy Interval Data (EID), made available through the Smart Meters, along with data mining techniques presents the potential of knowledge discovery inherent in this data. This allows more sophisticated analytical tools to be developed resulting in greater sensitivities due to higher prediction accuracies; leading to deep energy savings and highly efficient building system operations. The research explores enhancements to Inverse Statistical Modeling techniques due to the availability of EID. Inverse statistical modeling is the process of identification of prediction model structure and estimates of model parameters. The methodology is based on several common statistical and data mining techniques: cluster analysis for day typing, outlier detection and removal, and generation of building scheduling. Inverse methods are simpler to develop and require fewer inputs for model identification. They can model changes in energy consumption based on changes in climatic variables and up to a certain extent, occupancy. This makes them easy-to-use and appealing to building managers for evaluating any general retrofits, building condition monitoring, continuous commissioning and short-term load forecasting (STLF). After evaluating several model structures, an elegant model form was derived which can be used to model daily energy consumption; which can be extended to model energy consumption for any specific hour by adding corrective

  12. Analytical calculation of proton linear energy transfer in voxelized geometries including secondary protons.

    PubMed

    Sanchez-Parcerisa, D; Cortés-Giraldo, M A; Dolney, D; Kondrla, M; Fager, M; Carabe, A

    2016-02-21

    In order to integrate radiobiological modelling with clinical treatment planning for proton radiotherapy, we extended our in-house treatment planning system FoCa with a 3D analytical algorithm to calculate linear energy transfer (LET) in voxelized patient geometries. Both active scanning and passive scattering delivery modalities are supported. The analytical calculation is much faster than the Monte-Carlo (MC) method and it can be implemented in the inverse treatment planning optimization suite, allowing us to create LET-based objectives in inverse planning. The LET was calculated by combining a 1D analytical approach including a novel correction for secondary protons with pencil-beam type LET-kernels. Then, these LET kernels were inserted into the proton-convolution-superposition algorithm in FoCa. The analytical LET distributions were benchmarked against MC simulations carried out in Geant4. A cohort of simple phantom and patient plans representing a wide variety of sites (prostate, lung, brain, head and neck) was selected. The calculation algorithm was able to reproduce the MC LET to within 6% (1 standard deviation) for low-LET areas (under 1.7 keV μm(-1)) and within 22% for the high-LET areas above that threshold. The dose and LET distributions can be further extended, using radiobiological models, to include radiobiological effectiveness (RBE) calculations in the treatment planning system. This implementation also allows for radiobiological optimization of treatments by including RBE-weighted dose constraints in the inverse treatment planning process. PMID:26840945

  13. Fast analytical modeling of SEM images at a high level of accuracy

    NASA Astrophysics Data System (ADS)

    Babin, S.; Borisov, S. S.; Trifonenkov, V. P.

    2015-03-01

    Simulating SEM images is important in order to optimize SEM subsystems and the setup of the SEM for specific tasks, such as new devices and fabrication methods, as well as to complete simulation flows in lithography and nanofabrication. Monte Carlo simulators have been used for these purposes, but their disadvantage is the low speed of simulation. A fast analytic simulator of SEM images, ASEM, is presented in this paper, which takes into account the most important factors in SEM: electron scattering in 3D samples composed of various materials, electrical fields, the properties and geometry of detectors, and charging. This allows for a simulation accuracy approaching that of Monte Carlo, while the simulation time is on the scale of one minute. Examples of simulations and their comparison to actual experiments are presented with various detectors, samples, electrical fields and charging, including the contrast reversal effect due to charging. Simulations of SEM images using resist profiles exported from a lithography simulator are also presented.

  14. A new analytical potential energy surface for the singlet state of He2H+

    NASA Astrophysics Data System (ADS)

    Liang, Jing-Juan; Yang, Chuan-Lu; Wang, Li-Zhi; Zhang, Qing-Gang

    2012-03-01

    The analytic potential energy surface (APES) for the exchange reaction of HeH+ (X1Σ+) + He at the lowest singlet state 11A/ has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H+He (v = 0, 1, 2, j = 0) → HeH+ + He by means of quasi-classical trajectory and compare them with the previous result in literature.

  15. Comparison of the Analytic Hierarchy Process and Incomplete Analytic Hierarchy Process for identifying customer preferences in the Texas retail energy provider market

    NASA Astrophysics Data System (ADS)

    Davis, Christopher

    The competitive market for retail energy providers in Texas has been in existence for 10 years. When the market opened in 2002, 5 energy providers existed, offering, on average, 20 residential product plans in total. As of January 2012, there are now 115 energy providers in Texas offering over 300 residential product plans for customers. With the increase in providers and product plans, customers can be bombarded with information and suffer from the "too much choice" effect. The goal of this praxis is to aid customers in the decision making process of identifying an energy provider and product plan. Using the Analytic Hierarchy Process (AHP), a hierarchical decomposition decision making tool, and the Incomplete Analytic Hierarchy Process (IAHP), a modified version of AHP, customers can prioritize criteria such as price, rate type, customer service, and green energy products to identify the provider and plan that best meets their needs. To gather customer data, a survey tool has been developed for customers to complete the pairwise comparison process. Results are compared for the Incomplete AHP and AHP method to determine if the Incomplete AHP method is just as accurate, but more efficient, than the traditional AHP method.

  16. Experimental and Analytical Evaluation of a Composite Honeycomb Deployable Energy Absorber

    NASA Technical Reports Server (NTRS)

    Jackson, Karen E.; Kellas, Sotiris; Horta, Lucas G.; Annett, Martin S.; Polanco, Michael A.; Littell, Justin D.; Fasanella, Edwin L.

    2011-01-01

    In 2006, the NASA Subsonic Rotary Wing Aeronautics Program sponsored the experimental and analytical evaluation of an externally deployable composite honeycomb structure that is designed to attenuate impact energy during helicopter crashes. The concept, which is designated the Deployable Energy Absorber (DEA), utilizes an expandable Kevlar honeycomb structure to dissipate kinetic energy through crushing. The DEA incorporates a unique flexible hinge design that allows the honeycomb to be packaged and stowed flat until needed for deployment. A variety of deployment options such as linear, radial, and/or hybrid methods can be used. Experimental evaluation of the DEA utilized a building block approach that included material characterization testing of its constituent, Kevlar -129 fabric/epoxy, and flexural testing of single hexagonal cells. In addition, the energy attenuation capabilities of the DEA were demonstrated through multi-cell component dynamic crush tests, and vertical drop tests of a composite fuselage section, retrofitted with DEA blocks, onto concrete, water, and soft soil. During each stage of the DEA evaluation process, finite element models of the test articles were developed and simulations were performed using the explicit, nonlinear transient dynamic finite element code, LS-DYNA. This report documents the results of the experimental evaluation that was conducted to assess the energy absorption capabilities of the DEA.

  17. Sound energy decay in coupled spaces using a parametric analytical solution of a diffusion equation.

    PubMed

    Luizard, Paul; Polack, Jean-Dominique; Katz, Brian F G

    2014-05-01

    Sound field behavior in performance spaces is a complex phenomenon. Issues regarding coupled spaces present additional concerns due to sound energy exchanges. Coupled volume concert halls have been of increasing interest in recent decades because this architectural principle offers the possibility to modify the hall's acoustical environment in a passive way by modifying the coupling area. Under specific conditions, the use of coupled reverberation chambers can provide non-exponential sound energy decay in the main room, resulting in both high clarity and long reverberation which are antagonistic parameters in a single volume room. Previous studies have proposed various sound energy decay models based on statistical acoustics and diffusion theory. Statistical acoustics assumes a perfectly uniform sound field within a given room whereas measurements show an attenuation of energy with increasing source-receiver distance. While previously proposed models based on diffusion theory use numerical solvers, the present study proposes a heuristic model of sound energy behavior based on an analytical solution of the commonly used diffusion equation and physically justified approximations. This model is validated by means of comparisons to scale model measurements and numerical geometrical acoustics simulations, both applied to the same simple concert hall geometry.

  18. Energy Flux in A-Level Electromagentism.

    ERIC Educational Resources Information Center

    Adams, S. F.

    1988-01-01

    Suggests an approach which treats the electric circuit as a channel through which energy flows and to which the application of energy conservation makes the distinction between electromotive force and potential difference unnecessary. Equations, examples, and visual representations are included. (RT)

  19. Analytical Energy Gradients for Excited-State Coupled-Cluster Methods

    NASA Astrophysics Data System (ADS)

    Wladyslawski, Mark; Nooijen, Marcel

    The equation-of-motion coupled-cluster (EOM-CC) and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) methods have been firmly established as accurate and routinely applicable extensions of single-reference coupled-cluster theory to describe electronically excited states. An overview of these methods is provided, with emphasis on the many-body similarity transform concept that is the key to a rationalization of their accuracy. The main topic of the paper is the derivation of analytical energy gradients for such non-variational electronic structure approaches, with an ultimate focus on obtaining their detailed algebraic working equations. A general theoretical framework using Lagrange's method of undetermined multipliers is presented, and the method is applied to formulate the EOM-CC and STEOM-CC gradients in abstract operator terms, following the previous work in [P.G. Szalay, Int. J. Quantum Chem. 55 (1995) 151] and [S.R. Gwaltney, R.J. Bartlett, M. Nooijen, J. Chem. Phys. 111 (1999) 58]. Moreover, the systematics of the Lagrange multiplier approach is suitable for automation by computer, enabling the derivation of the detailed derivative equations through a standardized and direct procedure. To this end, we have developed the SMART (Symbolic Manipulation and Regrouping of Tensors) package of automated symbolic algebra routines, written in the Mathematica programming language. The SMART toolkit provides the means to expand, differentiate, and simplify equations by manipulation of the detailed algebraic tensor expressions directly. The Lagrangian multiplier formulation establishes a uniform strategy to perform the automated derivation in a standardized manner: A Lagrange multiplier functional is constructed from the explicit algebraic equations that define the energy in the electronic method; the energy functional is then made fully variational with respect to all of its parameters, and the symbolic differentiations directly yield the explicit

  20. Magnetic levitation-based electromagnetic energy harvesting: a semi-analytical non-linear model for energy transduction

    PubMed Central

    Soares dos Santos, Marco P.; Ferreira, Jorge A. F.; Simões, José A. O.; Pascoal, Ricardo; Torrão, João; Xue, Xiaozheng; Furlani, Edward P.

    2016-01-01

    Magnetic levitation has been used to implement low-cost and maintenance-free electromagnetic energy harvesting. The ability of levitation-based harvesting systems to operate autonomously for long periods of time makes them well-suited for self-powering a broad range of technologies. In this paper, a combined theoretical and experimental study is presented of a harvester configuration that utilizes the motion of a levitated hard-magnetic element to generate electrical power. A semi-analytical, non-linear model is introduced that enables accurate and efficient analysis of energy transduction. The model predicts the transient and steady-state response of the harvester a function of its motion (amplitude and frequency) and load impedance. Very good agreement is obtained between simulation and experiment with energy errors lower than 14.15% (mean absolute percentage error of 6.02%) and cross-correlations higher than 86%. The model provides unique insight into fundamental mechanisms of energy transduction and enables the geometric optimization of harvesters prior to fabrication and the rational design of intelligent energy harvesters. PMID:26725842

  1. Magnetic levitation-based electromagnetic energy harvesting: a semi-analytical non-linear model for energy transduction

    NASA Astrophysics Data System (ADS)

    Soares Dos Santos, Marco P.; Ferreira, Jorge A. F.; Simões, José A. O.; Pascoal, Ricardo; Torrão, João; Xue, Xiaozheng; Furlani, Edward P.

    2016-01-01

    Magnetic levitation has been used to implement low-cost and maintenance-free electromagnetic energy harvesting. The ability of levitation-based harvesting systems to operate autonomously for long periods of time makes them well-suited for self-powering a broad range of technologies. In this paper, a combined theoretical and experimental study is presented of a harvester configuration that utilizes the motion of a levitated hard-magnetic element to generate electrical power. A semi-analytical, non-linear model is introduced that enables accurate and efficient analysis of energy transduction. The model predicts the transient and steady-state response of the harvester a function of its motion (amplitude and frequency) and load impedance. Very good agreement is obtained between simulation and experiment with energy errors lower than 14.15% (mean absolute percentage error of 6.02%) and cross-correlations higher than 86%. The model provides unique insight into fundamental mechanisms of energy transduction and enables the geometric optimization of harvesters prior to fabrication and the rational design of intelligent energy harvesters.

  2. Magnetic levitation-based electromagnetic energy harvesting: a semi-analytical non-linear model for energy transduction.

    PubMed

    Soares Dos Santos, Marco P; Ferreira, Jorge A F; Simões, José A O; Pascoal, Ricardo; Torrão, João; Xue, Xiaozheng; Furlani, Edward P

    2016-01-01

    Magnetic levitation has been used to implement low-cost and maintenance-free electromagnetic energy harvesting. The ability of levitation-based harvesting systems to operate autonomously for long periods of time makes them well-suited for self-powering a broad range of technologies. In this paper, a combined theoretical and experimental study is presented of a harvester configuration that utilizes the motion of a levitated hard-magnetic element to generate electrical power. A semi-analytical, non-linear model is introduced that enables accurate and efficient analysis of energy transduction. The model predicts the transient and steady-state response of the harvester a function of its motion (amplitude and frequency) and load impedance. Very good agreement is obtained between simulation and experiment with energy errors lower than 14.15% (mean absolute percentage error of 6.02%) and cross-correlations higher than 86%. The model provides unique insight into fundamental mechanisms of energy transduction and enables the geometric optimization of harvesters prior to fabrication and the rational design of intelligent energy harvesters. PMID:26725842

  3. Magnetic levitation-based electromagnetic energy harvesting: a semi-analytical non-linear model for energy transduction.

    PubMed

    Soares Dos Santos, Marco P; Ferreira, Jorge A F; Simões, José A O; Pascoal, Ricardo; Torrão, João; Xue, Xiaozheng; Furlani, Edward P

    2016-01-04

    Magnetic levitation has been used to implement low-cost and maintenance-free electromagnetic energy harvesting. The ability of levitation-based harvesting systems to operate autonomously for long periods of time makes them well-suited for self-powering a broad range of technologies. In this paper, a combined theoretical and experimental study is presented of a harvester configuration that utilizes the motion of a levitated hard-magnetic element to generate electrical power. A semi-analytical, non-linear model is introduced that enables accurate and efficient analysis of energy transduction. The model predicts the transient and steady-state response of the harvester a function of its motion (amplitude and frequency) and load impedance. Very good agreement is obtained between simulation and experiment with energy errors lower than 14.15% (mean absolute percentage error of 6.02%) and cross-correlations higher than 86%. The model provides unique insight into fundamental mechanisms of energy transduction and enables the geometric optimization of harvesters prior to fabrication and the rational design of intelligent energy harvesters.

  4. Analytic variational calculation of the ground-state binding energy of hydrogen in intermediate and intense magnetic fields

    NASA Technical Reports Server (NTRS)

    Wilson, L. W.

    1974-01-01

    The present work investigates analytically the effect of an intermediate or intense magnetic field, such as probably exist in white dwarfs and near pulsars, on the binding energy of the hydrogen ground state. A wave-function 'prescription' is given for an analytic variational calculation of the binding energy. The calculation still gives a smooth transition between intermediate and intense fields. An explicit calculation of the ground-state binding energy as B goes to infinity is provided for the Yafet et al. (1956) trial function.

  5. Ground Levels and Ionization Energies for the Neutral Atoms

    National Institute of Standards and Technology Data Gateway

    SRD 111 Ground Levels and Ionization Energies for the Neutral Atoms (Web, free access)   Data for ground state electron configurations and ionization energies for the neutral atoms (Z = 1-104) including references.

  6. Analytical method for the determination of acrylonitrile in rat plasma at the nanograms per milliliter level.

    PubMed

    Freshour, N L; Melcher, R G

    1983-01-01

    A method is described for the determination of acrylonitrile (propenenitrile, vinyl cyanide, AN) in rat plasma at the ng/mL level by gas chromatography (GC) utilizing a modified delayed injection technique (DIT) and a nitrogen-phosphorus detector. The method was developed to determine the acrylonitrile plasma profile following administration of various dose levels of AN via different routes. A remote injection apparatus was placed in-line with the purge gas to the precolumn of the DIT. Using this arrangement, matrix interferences in rat plasma samples normally incurred during GC analysis were overcome, while a high sensitivity for acrylonitrile was maintained. The ability to analyze 20-microL samples made serial kills unnecessary and duplicate injections possible with an analysis time of approximately 10 min/sample. The average detection limit for the entire study (3 x background) was 2.0 ng/mL.

  7. Energy-dispersive X-ray fluorescence systems as analytical tool for assessment of contaminated soils.

    PubMed

    Vanhoof, Chris; Corthouts, Valère; Tirez, Kristof

    2004-04-01

    To determine the heavy metal content in soil samples at contaminated locations, a static and time consuming procedure is used in most cases. Soil samples are collected and analyzed in the laboratory at high quality and high analytical costs. The demand by government and consultants for a more dynamic approach and by customers requiring performances in which analyses are performed in the field with immediate feedback of the analytical results, is growing. Especially during the follow-up of remediation projects or during the determination of the sampling strategy, field analyses are advisable. For this purpose four types of ED-XRF systems, ranging from portable up to high performance laboratory systems, have been evaluated. The evaluation criteria are based on the performance characteristics for all the ED-XRF systems such as limit of detection, accuracy and the measurement uncertainty on one hand, and also the influence of the sample pretreatment on the obtained results on the other hand. The study proved that the field portable system and the bench top system, placed in a mobile van, can be applied as field techniques, resulting in semi-quantitative analytical results. A limited homogenization of the analyzed sample significantly increases the representativeness of the soil sample. The ED-XRF systems can be differentiated by their limits of detection which are a factor of 10 to 20 higher for the portable system. The accuracy of the results and the measurement uncertainty also improved using the bench top system. Therefore, the selection criteria for applicability of both field systems are based on the required detection level and also the required accuracy of the results.

  8. Analytical energy-barrier-dependent Voc model for amorphous silicon solar cells

    NASA Astrophysics Data System (ADS)

    Castro-Carranza, A.; Nolasco, J. C.; Reininghaus, N.; Geißendörfer, S.; Vehse, M.; Parisi, J.; Gutowski, J.; Voss, T.

    2016-07-01

    We show that the open circuit voltage (Voc) in hydrogenated amorphous silicon (a-Si:H) solar cells can be described by an analytical energy-barrier-dependent equation, considering thermionic emission as the physical mechanism determining the recombination current. For this purpose, the current-voltage characteristics of two device structures, i.e., a-Si:H(n)/a-Si:H(i)/a-Si:H(p)/AZO p-i-n solar cells with different p-doping concentrations and a-Si:H(n)/a-Si:H(i)/AZO Schottky structures with different intrinsic layer thicknesses, were analyzed in dark and under illumination, respectively. The calculated barrier in the p-i-n devices is consistent with the difference between the work function of the p-layer and the conduction band edge of the i-layer at the interface in thermal equilibrium.

  9. Multi-analyte approach for the determination of ng L(-1) levels of steroid hormones in unidentified aqueous samples.

    PubMed

    Noppe, H; Verheyden, K; Gillis, W; Courtheyn, D; Vanthemsche, P; De Brabander, H F

    2007-03-14

    Since the 1970s, many analytical methods for the detection of illegal growth promoters, such as thyreostats, anabolics, beta-agonists and corticosteroids have been developed for a wide range of matrices of animal origin, including meat, fat, organ tissue, urine and faeces. The aim of this study was to develop an analytical method for the determination of ng L(-1) levels of estrogens, gestagens, androgens (EGAs) and corticosteroids in aqueous preparations (i.e. drinking water, drinking water supplements), commercially available on the 'black' market. For this, extraction was performed with Bakerbond C18 speedisk, a technique commonly used in environmental analysis. After fractionation, four fractions were collected using a methanol:water gradient program. Gas chromatography coupled to electron impact multiple mass spectrometry (GC-EI-MS2) screening for the EGAs was carried out on the derivatized extracts. For the detection of corticosteroids, gas chromatography coupled to negative chemical ionization mass spectrometry (GC-NCI-MS) was used after oxidation of the extracts. Confirmation was done by liquid chromatography coupled to electrospray ionization multiple mass spectrometry (LC-ESI-MS2). The combined use of GC and LC coupled to MS enabled the identification and quantification of anabolics and corticosteroids at the low ng L(-1) level. This study demonstrated the occurrence of both androgens and corticosteroids in different commercial aqueous samples. PMID:17386692

  10. Multi-analyte approach for the determination of ng L(-1) levels of steroid hormones in unidentified aqueous samples.

    PubMed

    Noppe, H; Verheyden, K; Gillis, W; Courtheyn, D; Vanthemsche, P; De Brabander, H F

    2007-03-14

    Since the 1970s, many analytical methods for the detection of illegal growth promoters, such as thyreostats, anabolics, beta-agonists and corticosteroids have been developed for a wide range of matrices of animal origin, including meat, fat, organ tissue, urine and faeces. The aim of this study was to develop an analytical method for the determination of ng L(-1) levels of estrogens, gestagens, androgens (EGAs) and corticosteroids in aqueous preparations (i.e. drinking water, drinking water supplements), commercially available on the 'black' market. For this, extraction was performed with Bakerbond C18 speedisk, a technique commonly used in environmental analysis. After fractionation, four fractions were collected using a methanol:water gradient program. Gas chromatography coupled to electron impact multiple mass spectrometry (GC-EI-MS2) screening for the EGAs was carried out on the derivatized extracts. For the detection of corticosteroids, gas chromatography coupled to negative chemical ionization mass spectrometry (GC-NCI-MS) was used after oxidation of the extracts. Confirmation was done by liquid chromatography coupled to electrospray ionization multiple mass spectrometry (LC-ESI-MS2). The combined use of GC and LC coupled to MS enabled the identification and quantification of anabolics and corticosteroids at the low ng L(-1) level. This study demonstrated the occurrence of both androgens and corticosteroids in different commercial aqueous samples.

  11. Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster

    NASA Astrophysics Data System (ADS)

    Barragán, Patricia; Prosmiti, Rita; Wang, Yimin; Bowman, Joel M.

    2012-06-01

    Full-dimensional ab initio potential energy surface is constructed for the H_7^+ cluster. The surface is a fit to roughly 160 000 interaction energies obtained with second-order MöllerPlesset perturbation theory and the cc-pVQZ basis set, using the invariant polynomial method [B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009), 10.1080/01442350903234923]. We employ permutationally invariant basis functions in Morse-type variables for all the internuclear distances to incorporate permutational symmetry with respect to interchange of H atoms into the representation of the surface. We describe how different configurations are selected in order to create the database of the interaction energies for the linear least squares fitting procedure. The root-mean-square error of the fit is 170 cm-1 for the entire data set. The surface dissociates correctly to the H_5^+ + H2 fragments. A detailed analysis of its topology, as well as comparison with additional ab initio calculations, including harmonic frequencies, verify the quality and accuracy of the parameterized potential. This is the first attempt to present an analytical representation of the 15-dimensional surface of the H_7^+ cluster for carrying out dynamics studies.

  12. An Analytical Impact Assessment Framework for Wildlife to Inform the Siting and Permitting of Wind Energy Facilities

    SciTech Connect

    Schwartz, Jesse D.M.

    2013-01-01

    In the United States overall electrical generation capacity is expected to increase by 10-25 gigawatts (GW) per year to meet increases in demand. Wind energy is a key component of state and federal renewable energy standards, and central to the Department of Energy’s 20% by 2030 wind production goals. Increased wind energy development may present increased resource conflict with avian wildlife, and environmental permitting has been identified as a potential obstacle to expansion in the sector. ICF developed an analytical framework to help applicants and agencies examine potential impacts in support of facility siting and permitting. A key objective of our work was to develop a framework that is scalable from the local to the national level, and one that is generalizable across the different scales at which biological communities operate – from local influences to meta-populations. The intent was to allow natural resource managers to estimate the cumulative impacts of turbine strikes and habitat changes on long-term population performance in the context of a species demography, genetic potential, and life history. We developed three types of models based on our literature review and participation in the scientific review processes. First, the conceptual model was developed as a general description of the analytical framework. Second, we developed the analytical framework based on the relationships between concepts, and the functions presented in the scientific literature. Third, we constructed an application of the model by parameterizing the framework using data from and relevant to the Altamont Pass Wind Resource Area (APWRA), and an existing golden eagle population model. We developed managed source code, database create statements, and written documentation to allow for the reproduction of each phase of the analysis. ICF identified a potential template adaptive management system in the form of the US Fish & Wildlife Service (USFWS) Adaptive Harvest

  13. Analytical model of sea level elevation during a storm: Support for coastal flood risk assessment associated with cyclone passage

    NASA Astrophysics Data System (ADS)

    Maia, Natan Zambroni; Calliari, Lauro Julio; Nicolodi, João Luiz

    2016-08-01

    Sea level oscillations are a result of continuous astronomic, oceanographic, and atmospheric interactions on different time and intensity scales. Thus, the collective action of forcing factors such as tide, wind, atmospheric pressure, and wave action may lead to elevated sea levels during cyclone events over the continental shelf, abruptly impacting adjacent coasts. The objective of this study is to evaluate the potential risks of sea level rise and coastal flooding associated with the passage of cyclones in southern Brazil. An analytical model was developed based on extreme storm events from 1997 to 2008. The model identifies the impact of each forcing factor during temporary sea level rise. Through the development of a digital terrain model, it was possible to identify the areas most vulnerable to flooding by superimposing the terrain model onto calculated sea levels. During storm events, sea level elevations ranged from 2 to 5 m and show wind as the major forcing factor, followed by swells waves, astronomical tide and finally atmospheric pressure.

  14. Levelized Cost and Levelized Avoided Cost of New Generation Resources in the Annual Energy Outlook

    EIA Publications

    2016-01-01

    This paper presents average values of levelized costs for generating technologies entering service in 2018, 2022, and 2040 as represented in the National Energy Modeling System (NEMS) for the Annual Energy Outlook 2016 (AEO2016) Reference case.

  15. Analytical solutions of the time-dependent radiation force for a two-level atom interacting with a continuous-wave single-mode laser

    SciTech Connect

    Noh, Heung-Ryoul; Jhe, Wonho

    2010-09-15

    This work presents an analytical calculation of the time-dependent radiation forces on a two-level atom interacting with a single-mode laser field. Such a closed and compact expression of the radiation forces is derived by solving the optical Bloch equations analytically. It is confirmed, in particular, that the radiation force consists of reactive as well as dissipative components, whose explicit analytical forms of the temporal solutions can be explicitly obtained. The succinct analytical solutions of the radiation forces may be helpful for a convenient and intuitive description of the complex atomic dynamics such as interaction with various laser fields.

  16. Energy-optimal path planning by stochastic dynamically orthogonal level-set optimization

    NASA Astrophysics Data System (ADS)

    Subramani, Deepak N.; Lermusiaux, Pierre F. J.

    2016-04-01

    A stochastic optimization methodology is formulated for computing energy-optimal paths from among time-optimal paths of autonomous vehicles navigating in a dynamic flow field. Based on partial differential equations, the methodology rigorously leverages the level-set equation that governs time-optimal reachability fronts for a given relative vehicle-speed function. To set up the energy optimization, the relative vehicle-speed and headings are considered to be stochastic and new stochastic Dynamically Orthogonal (DO) level-set equations are derived. Their solution provides the distribution of time-optimal reachability fronts and corresponding distribution of time-optimal paths. An optimization is then performed on the vehicle's energy-time joint distribution to select the energy-optimal paths for each arrival time, among all stochastic time-optimal paths for that arrival time. Numerical schemes to solve the reduced stochastic DO level-set equations are obtained, and accuracy and efficiency considerations are discussed. These reduced equations are first shown to be efficient at solving the governing stochastic level-sets, in part by comparisons with direct Monte Carlo simulations. To validate the methodology and illustrate its accuracy, comparisons with semi-analytical energy-optimal path solutions are then completed. In particular, we consider the energy-optimal crossing of a canonical steady front and set up its semi-analytical solution using a energy-time nested nonlinear double-optimization scheme. We then showcase the inner workings and nuances of the energy-optimal path planning, considering different mission scenarios. Finally, we study and discuss results of energy-optimal missions in a wind-driven barotropic quasi-geostrophic double-gyre ocean circulation.

  17. Zonal winds near Venus' cloud top level - An analytic model of the equatorial wind speed

    NASA Technical Reports Server (NTRS)

    Leovy, Conway B.

    1987-01-01

    A consequence of the presently hypothesized maintenance of the equatorial wind speed near the cloud top level of Venus by a balance between the semidiurnal tide's pumping and the Hadley circulation's vertical advection (both integrated across the thermal driving region) is that the maximum equatorial zonal wind speed is proportional to the product of the buoyancy frequency and the magnitude of the driving region's thickness. The proportionality constant is characterized as a weakly increasing function of the heating rate, and a decreasing function of the product of an inverse length, expressing the mean zonal wind shear, and the driving region thickness. For the class of solutions thus treated, there is a threshold heating rate value below which no equilibrium satisfies the prescribed balance.

  18. Quantum adiabatic evolution with energy degeneracy levels

    NASA Astrophysics Data System (ADS)

    Zhang, Qi

    2016-01-01

    A classical-kind phase-space formalism is developed to address the tiny intrinsic dynamical deviation from what is predicted by Wilczek-Zee theorem during quantum adiabatic evolution on degeneracy levels. In this formalism, the Hilbert space and the aggregate of degenerate eigenstates become the classical-kind phase space and a high-dimensional subspace in the phase space, respectively. Compared with the previous analogous study by a different method, the current result is qualitatively different in that the first-order deviation derived here is always perpendicular to the degeneracy subspace. A tripod-scheme Hamiltonian with two degenerate dark states is employed to illustrate the adiabatic deviation with degeneracy levels.

  19. Analytical Simulations of Energy-Absorbing Impact Spheres for a Mars Sample Return Earth Entry Vehicle

    NASA Technical Reports Server (NTRS)

    Billings, Marcus Dwight; Fasanella, Edwin L. (Technical Monitor)

    2002-01-01

    Nonlinear dynamic finite element simulations were performed to aid in the design of an energy-absorbing impact sphere for a passive Earth Entry Vehicle (EEV) that is a possible architecture for the Mars Sample Return (MSR) mission. The MSR EEV concept uses an entry capsule and energy-absorbing impact sphere designed to contain and limit the acceleration of collected samples during Earth impact without a parachute. The spherical shaped impact sphere is composed of solid hexagonal and pentagonal foam-filled cells with hybrid composite, graphite-epoxy/Kevlar cell walls. Collected Martian samples will fit inside a smaller spherical sample container at the center of the EEV's cellular structure. Comparisons were made of analytical results obtained using MSC.Dytran with test results obtained from impact tests performed at NASA Langley Research Center for impact velocities from 30 to 40 m/s. Acceleration, velocity, and deformation results compared well with the test results. The correlated finite element model was then used for simulations of various off-nominal impact scenarios. Off-nominal simulations at an impact velocity of 40 m/s included a rotated cellular structure impact onto a flat surface, a cellular structure impact onto an angled surface, and a cellular structure impact onto the corner of a step.

  20. ORNL takes energy-efficient housing to a new level

    SciTech Connect

    2008-12-19

    Oak Ridge National Laboratory, TVA and the Department of Energy are taking energy-saving research into a West Knox County neighborhood. In the Campbell Creek subdivision, ORNL researchers have helped builders to construct three homes with three different levels of energy-saving features.

  1. ORNL takes energy-efficient housing to a new level

    ScienceCinema

    None

    2016-07-12

    Oak Ridge National Laboratory, TVA and the Department of Energy are taking energy-saving research into a West Knox County neighborhood. In the Campbell Creek subdivision, ORNL researchers have helped builders to construct three homes with three different levels of energy-saving features.

  2. An Approach for the Analysis of Regulatory Analytes in High Level Radioactive Waste Stored at Hanford, Richland, Washington

    SciTech Connect

    Wiemers, K.D.; Miller, M.; Lerchen, M.E.

    1999-01-04

    Radiation levels, salt concentration, and the oxidizing nature of the waste dictates modifications to the SW-846 methods. Modified methods will be used to meet target EQLs and QC currently in SW-846. Method modifications will be validated per SW-846 and HASQARD and will be documented consistent with WAC 173-303-910. The affect of modifications to holding times and storage conditions will be evaluated using techniques developed by Maskarinec and Bayne (1996). After validating the methods and performing the holding time study on a minimum of two Phase 1 candidate feed source tank wastes, DOE and Ecology will assess: whether different methods are needed, whether holding time/storage conditions should be altered, whether the high priority analyte list should be refined, and which additional tank waste needs to be characterized.

  3. Ion heating and energy partition at the heliospheric termination shock: hybrid simulations and analytical model

    SciTech Connect

    Gary, S Peter; Winske, Dan; Wu, Pin; Schwadron, N A; Lee, M

    2009-01-01

    The Los Alamos hybrid simulation code is used to examine heating and the partition of dissipation energy at the perpendicular heliospheric termination shock in the presence of pickup ions. The simulations are one-dimensional in space but three-dimensional in field and velocity components, and are carried out for a range of values of pickup ion relative density. Results from the simulations show that because the solar wind ions are relatively cold upstream, the temperature of these ions is raised by a relatively larger factor than the temperature of the pickup ions. An analytic model for energy partition is developed on the basis of the Rankine-Hugoniot relations and a polytropic energy equation. The polytropic index {gamma} used in the Rankine-Hugoniot relations is varied to improve agreement between the model and the simulations concerning the fraction of downstream heating in the pickup ions as well as the compression ratio at the shock. When the pickup ion density is less than 20%, the polytropic index is about 5/3, whereas for pickup ion densities greater than 20%, the polytropic index tends toward 2.2, suggesting a fundamental change in the character of the shock, as seen in the simulations, when the pickup ion density is large. The model and the simulations both indicate for the upstream parameters chosen for Voyager 2 conditions that the pickup ion density is about 25% and the pickup ions gain the larger share (approximately 90%) of the downstream thermal pressure, consistent with Voyager 2 observations near the shock.

  4. Calculation of Rydberg energy levels for the francium atom

    NASA Astrophysics Data System (ADS)

    Huang, Shi-Zhong; Chu, Jin-Min

    2010-06-01

    Based on the weakest bound electron potential model theory, the Rydberg energy levels and quantum defects of the np2Po1/2 (n = 7-50) and np2Po3/2 (n = 7-50) spectrum series for the francium atom are calculated. The calculated results are in excellent agreement with the 48 measured levels, and 40 energy levels for highly excited states are predicted.

  5. Closed-form analytical solutions for assessing the consequences of sea-level rise on unconfined sloping island aquifers

    NASA Astrophysics Data System (ADS)

    Chesnaux, R.

    2016-04-01

    Closed-form analytical solutions for assessing the consequences of sea-level rise on fresh groundwater oceanic island lenses are provided for the cases of both strip and circular islands. Solutions are proposed for directly calculating the change in the thickness of the lens, the changes in volume and the changes in travel time of fresh groundwater within island aquifers. The solutions apply for homogenous aquifers recharged by surface infiltration and discharged by a down-gradient, fixed-head boundary. They also take into account the inland shift of the ocean due to land surface inundation, this shift being determined by the coastal slope of inland aquifers. The solutions are given for two simple island geometries: circular islands and strip islands. Base case examples are presented to illustrate, on one hand, the amplitude of the change of the fresh groundwater lens thickness and the volume depletion of the lens in oceanic island with sea-level rise, and on the other hand, the shortening of time required for groundwater to discharge into the ocean. These consequences can now be quantified and may help decision-makers to anticipate the effects of sea-level rise on fresh groundwater availability in oceanic island aquifers.

  6. Three-dimensional analytic probabilities of coupled vibrational-rotational-translational energy transfer for DSMC modeling of nonequilibrium flows

    SciTech Connect

    Adamovich, Igor V.

    2014-04-15

    A three-dimensional, nonperturbative, semiclassical analytic model of vibrational energy transfer in collisions between a rotating diatomic molecule and an atom, and between two rotating diatomic molecules (Forced Harmonic Oscillator–Free Rotation model) has been extended to incorporate rotational relaxation and coupling between vibrational, translational, and rotational energy transfer. The model is based on analysis of semiclassical trajectories of rotating molecules interacting by a repulsive exponential atom-to-atom potential. The model predictions are compared with the results of three-dimensional close-coupled semiclassical trajectory calculations using the same potential energy surface. The comparison demonstrates good agreement between analytic and numerical probabilities of rotational and vibrational energy transfer processes, over a wide range of total collision energies, rotational energies, and impact parameter. The model predicts probabilities of single-quantum and multi-quantum vibrational-rotational transitions and is applicable up to very high collision energies and quantum numbers. Closed-form analytic expressions for these transition probabilities lend themselves to straightforward incorporation into DSMC nonequilibrium flow codes.

  7. Decreased glial cell line-derived neurotrophic factor levels in patients with depression: a meta-analytic study.

    PubMed

    Lin, Pao-Yen; Tseng, Ping-Tao

    2015-04-01

    Glial cell-line derived neurotrophic factor (GDNF) has been shown to promote development, differentiation, and protection of CNS neurons and was thought to play an important role in various neuropsychiatric disorders. Several studies have examined the GDNF levels in patients with depression but shown inconsistent results. In this study, we compared blood GDNF levels between depressive patients and control subjects through meta-analytic method. The effect sizes (ESs) from all eligible studies were synthesized by using a random effect model. In this meta-analysis, we included 526 patients and 502 control subjects from 12 original articles. Compared to control subjects, blood GDNF levels are significantly decreased in patients with depression (ES = -0.62, p = 0.0011). However, significant heterogeneity was found among included studies. Through subgroup analysis, we found that GDNF was still decreased in studies with major depressive disorder (ES = -0.73, p = 0.0001); in studies with non-old-age depression (ES = -1.25, p = 0.0001), but not with old-age depression; and in studies using serum samples (ES = -0.86, p < 0.0001), but not in studies using plasma sample. Meta-regression did not show moderating effects of mean age of subjects, gender distribution, and age of onset of depression. Our findings support blood GDNF levels as a biomarker of depression as a whole, but the results were modulated by psychiatric diagnosis, age of included subjects, and sampling sources. With these results, future studies are required to examine whether effective antidepressant treatment is associated with an increase in serum GDNF levels.

  8. Negative energy, debts, and disinformation from the viewpoint of analytic number theory

    NASA Astrophysics Data System (ADS)

    Maslov, V. P.

    2016-07-01

    The number zero and negative numbers are added to analytical number theory which includes transcendents. New solutions of Diophantine equations are applied to thermodynamics, information theory and biology.

  9. A silver nanorod resonance rayleigh scattering-energy transfer analytical platform for trace tea polyphenols.

    PubMed

    Liang, Aihui; Wang, Yaohui; Wen, Guiqing; Zhang, Xinghui; Luo, Yanghe; Jiang, Zhiliang

    2016-04-15

    The stable silver nanorod (AgNR) sol in red was prepared by the two-step procedure of NaBH4-H2O2 and citrate heating reduction, and it exhibited a strong resonance Rayleigh scattering (RRS) peak at 346 nm. In pH 3.8 HAc-NaAc buffer solution, tea polyphenols (TP) reacted with ammonium molybdate (AM) to form yellow organic molybdate (OM) as receptor that was closed to the donor of AgNR, the RRS energy transfer (RRS-ET) takes place, owing to the overlapping between the AgNR RRS spectra and OM absorption spectra. When TP concentration increased, the RRS intensity decreased due to the RRS-ET increasing. So, a simple and sensitive AgNR surface plasmon RRS-ET analytical platform was fabricated to detect trace TP in the range of 0.05-0.85 μg/mL, with a detection limit of 0.03 μg/mL TP. The TP in tea samples was analyzed by this RRS-ET analysis platform, with satisfactory results.

  10. How to Draw Energy Level Diagrams in Excitonic Solar Cells.

    PubMed

    Zhu, X-Y

    2014-07-01

    Emerging photovoltaic devices based on molecular and nanomaterials are mostly excitonic in nature. The initial absorption of a photon in these materials creates an exciton that can subsequently dissociate in each material or at their interfaces to give charge carriers. Any attempt at mechanistic understanding of excitonic solar cells must start with drawing energy level diagrams. This seemingly elementary exercise, which is described in textbooks for inorganic solar cells, has turned out to be a difficult subject in the literature. The problem stems from conceptual confusion of single-particle energy with quasi-particle energy and the misleading practice of mixing the two on the same energy level diagram. Here, I discuss how to draw physically accurate energy diagrams in excitonic solar cells using only single-particle energies (ionization potentials and electron affinities) of both ground and optically excited states. I will briefly discuss current understanding on the electronic energy landscape responsible for efficient charge separation in excitonic solar cells.

  11. Analytic expressions for the inelastic scattering and energy loss of electron and proton beams in carbon nanotubes

    SciTech Connect

    Emfietzoglou, D.; Kyriakou, I.; Garcia-Molina, R.; Abril, I.; Kostarelos, K.

    2010-09-15

    We have determined ''effective'' Bethe coefficients and the mean excitation energy of stopping theory (I-value) for multiwalled carbon nanotubes (MWCNTs) and single-walled carbon nanotube (SWCNT) bundles based on a sum-rule constrained optical-data model energy loss function with improved asymptotic properties. Noticeable differences between MWCNTs, SWCNT bundles, and the three allotropes of carbon (diamond, graphite, glassy carbon) are found. By means of Bethe's asymptotic approximation, the inelastic scattering cross section, the electronic stopping power, and the average energy transfer to target electrons in a single inelastic collision, are calculated analytically for a broad range of electron and proton beam energies using realistic excitation parameters.

  12. An analytical version of the free-energy-minimization method for the equation of state of stellar plasmas

    NASA Astrophysics Data System (ADS)

    Daeppen, W.

    1980-11-01

    In the free energy method statistical mechanical models are used to construct a free energy function of the plasma. The equilibrium composition for given temperature and density is found where the free energy is a minimum. Until now the free energy could not be expressed analytically, because the contributions from the partially degenerate electrons and from the inner degrees of freedom of the bound particles had to be evaluated numerically. In the present paper further simplifications are made to obtain an analytic expression for the free energy. Thus the minimum is rapidly found using a second order algorithm, whereas until now numerical first order derivatives and a steepest- descent method had to be used. Consequently time-consuming computations are avoided and the analytical version of the free energy method has successfully been incorporated into the stellar evolution programmes at Geneva Observatory. No use of thermodynamical tables is made, either. Although some accuracy is lost by the simplified analytical expression, the main advantages of the free energy method over simple ideal-gas and Sacha-equation subprogrammes (as used in the stellar programmes mentioned) are still kept. The relative errors of the simplifications made here are estimated and they are shown not to exceed 10% altogether. Densities up to those encountered in low-mass main-sequence stars can be treated within the region of validity of the method. Higher densities imply less accurate results. Nonetheless they are consistent so that they cannot disturb the numerical integration of the equilibrium equation in the stellar evolution model. The input quantities of the free energy method presented here are either temperature and density or temperature and pressure, the latter require a rapid numerical Legendre transformation which has been developed here.

  13. Theory of Energy Level Tuning in Quantum Dots by Surfactants

    NASA Astrophysics Data System (ADS)

    Zherebetskyy, Danylo; Wang, Lin-Wang; Materials Sciences Division, Lawrence Berkeley National Laboratory Team

    2015-03-01

    Besides quantum confinement that provides control of the quantum dot (QD) band gap, surface ligands allow control of the absolute energy levels. We theoretically investigate energy level tuning in PbS QD by surfactant exchange. We perform direct calculations of real-size QD with various surfactants within the frame of the density functional theory and explicitly analyze the influence of the surfactants on the electronic properties of the QD. This work provides a hint for predictable control of the absolute energy levels and their fine tuning within 3 eV range by modification of big and small surfactants that simultaneously passivate the QD surface.

  14. "Piekara's Chair": Mechanical Model for Atomic Energy Levels.

    ERIC Educational Resources Information Center

    Golab-Meyer, Zofia

    1991-01-01

    Uses the teaching method of models or analogies, specifically the model called "Piekara's chair," to show how teaching classical mechanics can familiarize students with the notion of energy levels in atomic physics. (MDH)

  15. Housing Electrons: Relating Quantum Numbers, Energy Levels, and Electron Configurations.

    ERIC Educational Resources Information Center

    Garofalo, Anthony

    1997-01-01

    Presents an activity that combines the concepts of quantum numbers and probability locations, energy levels, and electron configurations in a concrete, hands-on way. Uses model houses constructed out of foam board and colored beads to represent electrons. (JRH)

  16. Analytical Solutions to the Near-Neutral Atmospheric Surface Energy Balance with and without Heat Storage for Urban Climatological Studies.

    NASA Astrophysics Data System (ADS)

    Tso, C. P.; Chan, B. K.; Hashim, M. A.

    1991-04-01

    Analytical solutions are presented to the near-neutral atmospheric surface energy balance with the new approach of including the participation of heat storage in the building substrate. Analytical solutions are also presented for the first time for the case without heat storage effect. By a linearization process, the governing equations are simplified to a set of time-dependent, linear, first-order equations from which explicit solutions are readily obtainable. The results compare well with those obtained by numerical solutions upon the set without linearization when applied to the tropical city of Kuala Lumpur, Malaysia.

  17. An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale

    SciTech Connect

    McCarty, J.; Clark, A. J.; Copperman, J.; Guenza, M. G.

    2014-05-28

    Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c{sub 0}. A numerical solution to the PRISM integral equations is used to determine c{sub 0}, by adjusting the value of the effective hard sphere diameter, d{sub HS}, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

  18. Calibration of Electric Field Induced Energy Level Shifts in Argon

    NASA Astrophysics Data System (ADS)

    Hebner, Greg

    1999-10-01

    Argon is a commonly used gas in a number of discharges. As such it is an ideal candidate for spectroscopic based electric field measurements within the sheath and bulk discharge regions. Recently, measurements demonstrated the use of the Stark induced shifts of high lying energy levels in Argon to make spatially and temporally resolved electric field measurements [1]. However, that method relied on the cross calibration of known and calculable shifts in helium discharges to calibrate, in-situ, the energy level shifts in Argon. This poster shows the use of an atomic beam system to calibrate the electric field induced shift of high lying energy levels directly. In addition, data on very high lying argon levels, up to the 20 F manifold, were obtained. Comparison of our electric field induced energy level shift calibration curves with previous work will be shown. The possibility of using this system to calibrate energy level shifts in other gases of technological interest to the microelectronics and lighting industry will be discussed. [1]. J. B. Kim, K. Kawamura, Y. W. Choi, M. D. Bowden, K. Muraoka and V. Helbig, IEEE Transactions on Plasma Science, 26(5), 1556 (1998). This work was performed at Sandia National Laboratories and supported by the United States Department of Energy (DE-AC04-94AL85000).

  19. Parametric design-based modal damped vibrational piezoelectric energy harvesters with arbitrary proof mass offset: Numerical and analytical validations

    NASA Astrophysics Data System (ADS)

    Lumentut, Mikail F.; Howard, Ian M.

    2016-02-01

    This paper focuses on the primary development of novel numerical and analytical techniques of the modal damped vibration energy harvesters with arbitrary proof mass offset. The key equations of electromechanical finite element discretisation using the extended Lagrangian principle are revealed and simplified to give matrix and scalar forms of the coupled system equations, indicating the most relevant numerical technique for the power harvester research. To evaluate the performance of the numerical study, the analytical closed-form boundary value equations have been developed using the extended Hamiltonian principle. The results from the electromechanical frequency response functions (EFRFs) derived from two theoretical studies show excellent agreement with experimental studies. The benefit of the numerical technique is in providing effective and quick predictions for analysing parametric designs and physical properties of piezoelectric materials. Although analytical technique provides a challenging process for analysing the complex smart structure, it shows complementary study for validating the numerical technique.

  20. Intrinsic deep hole trap levels in Cu2O with self-consistent repulsive Coulomb energy

    NASA Astrophysics Data System (ADS)

    Huang, Bolong

    2016-03-01

    The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are selfconsistently found to achieve the analytical self-energy cancellation. The improved band structures based on relaxed lattices of Cu2O are shown based on minimization of self-energy error. The experimentally reported intrinsic p-type trap levels are contributed by both Cu-vacancy and the O-interstitial defects in Cu2O. The latter defect has the lowest formation energy but contributes a deep hole trap level while the Cuvacancy has higher energy cost but acting as a shallow acceptor. Both present single-particle levels spread over nearby the valence band edge, consistent to the trend of defects transition levels. By this calculation approach, we also elucidated the entanglement of strong p-d orbital coupling to unravel the screened Coulomb potential of fully filled shells.

  1. Analytical Technology

    SciTech Connect

    Goheen, Steven C.

    2001-07-01

    Characterizing environmental samples has been exhaustively addressed in the literature for most analytes of environmental concern. One of the weak areas of environmental analytical chemistry is that of radionuclides and samples contaminated with radionuclides. The analysis of samples containing high levels of radionuclides can be far more complex than that of non-radioactive samples. This chapter addresses the analysis of samples with a wide range of radioactivity. The other areas of characterization examined in this chapter are the hazardous components of mixed waste, and special analytes often associated with radioactive materials. Characterizing mixed waste is often similar to characterizing waste components in non-radioactive materials. The largest differences are in associated safety precautions to minimize exposure to dangerous levels of radioactivity. One must attempt to keep radiological dose as low as reasonably achievable (ALARA). This chapter outlines recommended procedures to safely and accurately characterize regulated components of radioactive samples.

  2. Temperature dependent energy levels of methylammonium lead iodide perovskite

    SciTech Connect

    Foley, Benjamin J.; Marlowe, Daniel L.; Choi, Joshua J. E-mail: mgupta@virginia.edu; Sun, Keye; Gupta, Mool C. E-mail: mgupta@virginia.edu; Saidi, Wissam A.; Scudiero, Louis E-mail: mgupta@virginia.edu

    2015-06-15

    Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.

  3. The hydrogen abstraction reaction O(3P) + CH4: a new analytical potential energy surface based on fit to ab initio calculations.

    PubMed

    González-Lavado, Eloisa; Corchado, Jose C; Espinosa-Garcia, Joaquin

    2014-02-14

    Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole set of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system.

  4. Fast 2D fluid-analytical simulation of ion energy distributions and electromagnetic effects in multi-frequency capacitive discharges

    NASA Astrophysics Data System (ADS)

    Kawamura, E.; Lieberman, M. A.; Graves, D. B.

    2014-12-01

    A fast 2D axisymmetric fluid-analytical plasma reactor model using the finite elements simulation tool COMSOL is interfaced with a 1D particle-in-cell (PIC) code to study ion energy distributions (IEDs) in multi-frequency capacitive argon discharges. A bulk fluid plasma model, which solves the time-dependent plasma fluid equations for the ion continuity and electron energy balance, is coupled with an analytical sheath model, which solves for the sheath parameters. The time-independent Helmholtz equation is used to solve for the fields and a gas flow model solves for the steady-state pressure, temperature and velocity of the neutrals. The results of the fluid-analytical model are used as inputs to a PIC simulation of the sheath region of the discharge to obtain the IEDs at the target electrode. Each 2D fluid-analytical-PIC simulation on a moderate 2.2 GHz CPU workstation with 8 GB of memory took about 15-20 min. The multi-frequency 2D fluid-analytical model was compared to 1D PIC simulations of a symmetric parallel-plate discharge, showing good agreement. We also conducted fluid-analytical simulations of a multi-frequency argon capacitively coupled plasma (CCP) with a typical asymmetric reactor geometry at 2/60/162 MHz. The low frequency 2 MHz power controlled the sheath width and sheath voltage while the high frequencies controlled the plasma production. A standing wave was observable at the highest frequency of 162 MHz. We noticed that adding 2 MHz power to a 60 MHz discharge or 162 MHz to a dual frequency 2 MHz/60 MHz discharge can enhance the plasma uniformity. We found that multiple frequencies were not only useful for controlling IEDs but also plasma uniformity in CCP reactors.

  5. Quality assurance programs developed and implemented by the US Department of Energy`s Analytical Services Program for environmental restoration and waste management activities

    SciTech Connect

    Lillian, D.; Bottrell, D.

    1993-12-31

    The U.S. Department of Energy`s (DOE`s) Office of Environmental Restoration and Waste Management (EM) has been tasked with addressing environmental contamination and waste problems facing the Department. A key element of any environmental restoration or waste management program is environmental data. An effective and efficient sampling and analysis program is required to generate credible environmental data. The bases for DOE`s EM Analytical Services Program (ASP) are contained in the charter and commitments in Secretary of Energy Notice SEN-13-89, EM program policies and requirements, and commitments to Congress and the Office of Inspector General (IG). The Congressional commitment by DOE to develop and implement an ASP was in response to concerns raised by the Chairman of the Congressional Environment, Energy, and Natural Resources Subcommittee, and the Chairman of the Congressional Oversight and Investigations Subcommittee of the Committee on Energy and Commerce, regarding the production of analytical data. The development and implementation of an ASP also satisfies the IG`s audit report recommendations on environmental analytical support, including development and implementation of a national strategy for acquisition of quality sampling and analytical services. These recommendations were endorsed in Departmental positions, which further emphasize the importance of the ASP to EM`s programs. In September 1990, EM formed the Laboratory Management Division (LMD) in the Office of Technology Development to provide the programmatic direction needed to establish and operate an EM-wide ASP program. In January 1992, LMD issued the {open_quotes}Analytical Services Program Five-Year Plan.{close_quotes} This document described LMD`s strategy to ensure the production of timely, cost-effective, and credible environmental data. This presentation describes the overall LMD Analytical Services Program and, specifically, the various QA programs.

  6. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions.

    PubMed

    Donahue, William; Newhauser, Wayne D; Ziegler, James F

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u(-1) to 450 MeV u(-1) or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity. PMID:27530803

  7. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions

    NASA Astrophysics Data System (ADS)

    Donahue, William; Newhauser, Wayne D.; Ziegler, James F.

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u-1 to 450 MeV u-1 or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  8. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions

    NASA Astrophysics Data System (ADS)

    Donahue, William; Newhauser, Wayne D.; Ziegler, James F.

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u‑1 to 450 MeV u‑1 or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  9. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions.

    PubMed

    Donahue, William; Newhauser, Wayne D; Ziegler, James F

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u(-1) to 450 MeV u(-1) or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  10. Study of the crossing of quasi-energy levels in a four-level system

    SciTech Connect

    Arushanyan, S; Melikyan, A; Saakyan, S

    2011-05-31

    It was shown previously that in taking into account only dipole transitions, the crossing of quasi-energy levels is possible in the system if any of the transitions forms a closed loop. It followed herefrom that for the analysis of the crossing conditions, it is necessary to consider a system which has at least four levels. In this paper we show that we can uniquely specify which quasi-energy levels cross at the given values of the parameters of the atomic system and radiation field, without solving an algebraic quartic equation. It was found that the most suitable system for the implementation of the crossing is the group of energy levels {sup 5}S{sub 1/2}, {sup 5}P{sub 1/2}, {sup 5}P{sub 3/2} and {sup 5}D{sub 3/2} of a rubidium atom. The performed calculations of the laser field intensity and frequency values at which crossing takes place in this system show that they are easily attainable. It turned out that in this system there occur crossing of quasi-energy levels corresponding to the excited atomic levels. (intersection of quasi-energy levels)

  11. Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface

    NASA Astrophysics Data System (ADS)

    Monge-Palacios, M.; Corchado, J. C.; Espinosa-Garcia, J.

    2013-06-01

    To understand the reactivity and mechanism of the OH + NH3 → H2O + NH2 gas-phase reaction, which evolves through wells in the entrance and exit channels, a detailed dynamics study was carried out using quasi-classical trajectory calculations. The calculations were performed on an analytical potential energy surface (PES) recently developed by our group, PES-2012 [Monge-Palacios et al. J. Chem. Phys. 138, 084305 (2013)], 10.1063/1.4792719. Most of the available energy appeared as H2O product vibrational energy (54%), reproducing the only experimental evidence, while only the 21% of this energy appeared as NH2 co-product vibrational energy. Both products appeared with cold and broad rotational distributions. The excitation function (constant collision energy in the range 1.0-14.0 kcal mol-1) increases smoothly with energy, contrasting with the only theoretical information (reduced-dimensional quantum scattering calculations based on a simplified PES), which presented a peak at low collision energies, related to quantized states. Analysis of the individual reactive trajectories showed that different mechanisms operate depending on the collision energy. Thus, while at high energies (Ecoll ≥ 6 kcal mol-1) all trajectories are direct, at low energies about 20%-30% of trajectories are indirect, i.e., with the mediation of a trapping complex, mainly in the product well. Finally, the effect of the zero-point energy constraint on the dynamics properties was analyzed.

  12. Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface.

    PubMed

    Monge-Palacios, M; Corchado, J C; Espinosa-Garcia, J

    2013-06-01

    To understand the reactivity and mechanism of the OH + NH3 → H2O + NH2 gas-phase reaction, which evolves through wells in the entrance and exit channels, a detailed dynamics study was carried out using quasi-classical trajectory calculations. The calculations were performed on an analytical potential energy surface (PES) recently developed by our group, PES-2012 [Monge-Palacios et al. J. Chem. Phys. 138, 084305 (2013)]. Most of the available energy appeared as H2O product vibrational energy (54%), reproducing the only experimental evidence, while only the 21% of this energy appeared as NH2 co-product vibrational energy. Both products appeared with cold and broad rotational distributions. The excitation function (constant collision energy in the range 1.0-14.0 kcal mol(-1)) increases smoothly with energy, contrasting with the only theoretical information (reduced-dimensional quantum scattering calculations based on a simplified PES), which presented a peak at low collision energies, related to quantized states. Analysis of the individual reactive trajectories showed that different mechanisms operate depending on the collision energy. Thus, while at high energies (E(coll) ≥ 6 kcal mol(-1)) all trajectories are direct, at low energies about 20%-30% of trajectories are indirect, i.e., with the mediation of a trapping complex, mainly in the product well. Finally, the effect of the zero-point energy constraint on the dynamics properties was analyzed.

  13. Analytics for Education

    ERIC Educational Resources Information Center

    MacNeill, Sheila; Campbell, Lorna M.; Hawksey, Martin

    2014-01-01

    This article presents an overview of the development and use of analytics in the context of education. Using Buckingham Shum's three levels of analytics, the authors present a critical analysis of current developments in the domain of learning analytics, and contrast the potential value of analytics research and development with real world…

  14. Validating An Analytic Completeness Model for Kepler Target Stars Based on Flux-level Transit Injection Experiments

    NASA Astrophysics Data System (ADS)

    Catanzarite, Joseph; Burke, Christopher J.; Li, Jie; Seader, Shawn; Haas, Michael R.; Batalha, Natalie; Henze, Christopher; Christiansen, Jessie; Kepler Project, NASA Advanced Supercomputing Division

    2016-06-01

    The Kepler Mission is developing an Analytic Completeness Model (ACM) to estimate detection completeness contours as a function of exoplanet radius and period for each target star. Accurate completeness contours are necessary for robust estimation of exoplanet occurrence rates.The main components of the ACM for a target star are: detection efficiency as a function of SNR, the window function (WF) and the one-sigma depth function (OSDF). (Ref. Burke et al. 2015). The WF captures the falloff in transit detection probability at long periods that is determined by the observation window (the duration over which the target star has been observed). The OSDF is the transit depth (in parts per million) that yields SNR of unity for the full transit train. It is a function of period, and accounts for the time-varying properties of the noise and for missing or deweighted data.We are performing flux-level transit injection (FLTI) experiments on selected Kepler target stars with the goal of refining and validating the ACM. “Flux-level” injection machinery inserts exoplanet transit signatures directly into the flux time series, as opposed to “pixel-level” injection, which inserts transit signatures into the individual pixels using the pixel response function. See Jie Li's poster: ID #2493668, "Flux-level transit injection experiments with the NASA Pleiades Supercomputer" for details, including performance statistics.Since FLTI is affordable for only a small subset of the Kepler targets, the ACM is designed to apply to most Kepler target stars. We validate this model using “deep” FLTI experiments, with ~500,000 injection realizations on each of a small number of targets and “shallow” FLTI experiments with ~2000 injection realizations on each of many targets. From the results of these experiments, we identify anomalous targets, model their behavior and refine the ACM accordingly.In this presentation, we discuss progress in validating and refining the ACM, and we

  15. First principle prediction of shallow defect level binding energies and deep level nonradiative recombination rates

    NASA Astrophysics Data System (ADS)

    Wang, Linwang

    2014-03-01

    Accurate calculation of defect level energies in semiconductors and their carrier capturing rate is an important issue in ab initio prediction of semiconductor properties. In this talk, I will present our result work in ab initio shallow level calculation and deep level caused nonradiative recombination rate calculation. In the shallow acceptor level calculation, a large system up to 64,000 atoms needs to be used to properly describe the weakly bounded hole wave functions. The single particle Hamiltonian of that system is patched from bulk potential and central potential. Furthermore, GW calculation is used to correct the one site potential of the impurity atom. The resulting binding energy agrees excellently with the experiments within 10 meV. To calculate the nonradiative decay rate, the electron-phonon coupling constants in the defect system are calculated all at once using a new variational algorithm. Multiphonon process formalism is used to calculate the nonradiative decay rate. It is found that the transition is induced by the electron and the optical phonon coupling, but the energy conservation is mostly satisfied by the acoustic phonons. The new algorithm allows fast calculation of such nonradiative decay rate for any defect levels, as well as other multiphonon processes in nanostructures. This work was supported by the Director, Office of Science (SC), Basic Energy Science (BES)/Materials Science and Engineering Division (MSED) of the U.S. Department of Energy (DOE) under the contract No. DE-AC02-05CH11231.

  16. X-Ray Microanalysis and Electron Energy Loss Spectrometry in the Analytical Electron Microscope: Review and Future Directions

    NASA Technical Reports Server (NTRS)

    Goldstein, J. I.; Williams, D. B.

    1992-01-01

    This paper reviews and discusses future directions in analytical electron microscopy for microchemical analysis using X-ray and Electron Energy Loss Spectroscopy (EELS). The technique of X-ray microanalysis, using the ratio method and k(sub AB) factors, is outlined. The X-ray absorption correction is the major barrier to the objective of obtaining I% accuracy and precision in analysis. Spatial resolution and Minimum Detectability Limits (MDL) are considered with present limitations of spatial resolution in the 2 to 3 microns range and of MDL in the 0.1 to 0.2 wt. % range when a Field Emission Gun (FEG) system is used. Future directions of X-ray analysis include improvement in X-ray spatial resolution to the I to 2 microns range and MDL as low as 0.01 wt. %. With these improvements the detection of single atoms in the analysis volume will be possible. Other future improvements include the use of clean room techniques for thin specimen preparation, quantification available at the I% accuracy and precision level with light element analysis quantification available at better than the 10% accuracy and precision level, the incorporation of a compact wavelength dispersive spectrometer to improve X-ray spectral resolution, light element analysis and MDL, and instrument improvements including source stability, on-line probe current measurements, stage stability, and computerized stage control. The paper reviews the EELS technique, recognizing that it has been slow to develop and still remains firmly in research laboratories rather than in applications laboratories. Consideration of microanalysis with core-loss edges is given along with a discussion of the limitations such as specimen thickness. Spatial resolution and MDL are considered, recognizing that single atom detection is already possible. Plasmon loss analysis is discussed as well as fine structure analysis. New techniques for energy-loss imaging are also summarized. Future directions in the EELS technique will be

  17. Energy levels, lifetimes and radiative data of Ba XXVI

    NASA Astrophysics Data System (ADS)

    Singh, A. K.; Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Sharma, Rinku; Mohan, Man

    2016-05-01

    We report an extensive and an elaborate theoretical study of atomic data for Ba XXVI by considering Singlet, Doublet and Triplet (SDT) electron excitations within N-shell and single excitations from N-shell to O-shell. We have calculated energy levels and lifetimes for lowest 110 fine structure levels by using Multi-configuration Dirac-Fock method (MCDF). We have also considered Quantum Electrodynamics (QED) and Breit corrections in our calculations. We have presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions among lowest 110 levels. We have made comparisons of our calculated excitation energies and EUV (Extreme Ultraviolet) transition wavelengths with experimentally observed energy levels and wavelengths and achieved good agreement. We have also computed energy levels by performing similar relativistic distorted wave calculations using Flexible Atomic Code (FAC). Additionally, we have provided new atomic data for Ba XXVI which are not published elsewhere in the literature. We believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.

  18. Thirty-seventh ORNL/DOE conference on analytical chemistry in energy technology: Abstracts of papers

    SciTech Connect

    1997-12-31

    Abstracts only are given for papers presented during the following topical sessions: Opportunities for collaboration: Industry, academic, national laboratories; Developments in sensor technology; Analysis in containment facilities; Improving the quality of environmental data; Process analysis; Field analysis; Radiological separations; Interactive analytical seminars; Measurements and chemical industry initiatives; and Isotopic measurements and mass spectroscopy.

  19. Twenty-ninth ORNL/DOE conference on analytical chemistry in energy technology. Abstracts of papers

    SciTech Connect

    Not Available

    1986-01-01

    This booklet contains separate abstracts of 55 individual papers presented at this conference. Different sections in the book are titled as follows: laser techniques; resonance ionization spectroscopy; laser applications; new developments in mass spectrometry; analytical chemistry of hazardous waste; and automation and data management. (PLG)

  20. Calculation of rotation-vibration energy levels of the ammonia molecule based on an ab initio potential energy surface

    NASA Astrophysics Data System (ADS)

    Polyansky, Oleg L.; Ovsyannikov, Roman I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan; Yachmenev, Andrey; Yurchenko, Sergei N.; Zobov, Nikolai F.

    2016-09-01

    An ab initio potential energy surface (PES) for gas-phase ammonia NH3 has been computed using the methodology pioneered for water (Polyansky et al., 2013). Multireference configuration interaction calculations are performed at about 50 000 points using the aug-cc-pCVQZ and aug-cc-pCV5Z basis sets and basis set extrapolation. Relativistic and adiabatic surfaces are also computed. The points are fitted to a suitable analytical form, producing the most accurate ab initio PES for this molecule available. The rotation-vibration energy levels are computed using nuclear motion program TROVE in both linearised and curvilinear coordinates. Better convergence is obtained using curvilinear coordinates. Our results are used to assign the visible spectrum of 14NH3 recorded by Coy and Lehmann (1986). Rotation-vibration energy levels for the isotopologues NH2D, NHD2, ND3 and 15NH3 are also given. An ab initio value for the dissociation energy D0 of 14NH3 is also presented.

  1. An Update of the Analytical Groundwater Modeling to Assess Water Resource Impacts at the Afton Solar Energy Zone

    SciTech Connect

    Quinn, John J.; Greer, Christopher B.; Carr, Adrianne E.

    2014-10-01

    The purpose of this study is to update a one-dimensional analytical groundwater flow model to examine the influence of potential groundwater withdrawal in support of utility-scale solar energy development at the Afton Solar Energy Zone (SEZ) as a part of the Bureau of Land Management’s (BLM’s) Solar Energy Program. This report describes the modeling for assessing the drawdown associated with SEZ groundwater pumping rates for a 20-year duration considering three categories of water demand (high, medium, and low) based on technology-specific considerations. The 2012 modeling effort published in the Final Programmatic Environmental Impact Statement for Solar Energy Development in Six Southwestern States (Solar PEIS; BLM and DOE 2012) has been refined based on additional information described below in an expanded hydrogeologic discussion.

  2. Experimental and analytical study of active control of energy transmission through double walls using novel piezoelectric actuators

    NASA Astrophysics Data System (ADS)

    Gao, Jianxin; Cheng, Li

    2003-10-01

    Active noise control has recently been used to increase the sound transmission loss of double wall structures. Vibration energy transmission through a double-plates system is investigated experimentally and analytically in this paper. Novel high performance actuators which use two curved THUNDER actuators as active driving components are developed and mounted between the two plates to control the energy transmission in the double-plates system. The Rayleigh-Ritz method and eigenfunction expansion theorem are used to resolve arbitrary boundary conditions of plates, and the feedforward control strategy is employed in this paper. The time average power transmission between the source, actuators and receiver plate are discussed and utilized as a cost function to obtain optimal control. The optimal control voltages for actuators are obtained by minimizing the cost function. A double-plates system connected by four actuators is set up experimentally in order to verify the models and formulations by comparing with analytical results. The analytical and experimental data show that the new actuator exhibits excellent performance on active control of power transmission.

  3. Efficiencies of thermodynamics when temperature-dependent energy levels exist.

    PubMed

    Yamano, Takuya

    2016-03-14

    Based on a generalized form of the second law of thermodynamics, in which the temperature-dependent energy levels of a system are appropriately included in entropy generation, we show that the effect reasonably appears in efficiencies of thermodynamic processes. PMID:26890276

  4. Degeneracy of energy levels of pseudo-Gaussian oscillators

    SciTech Connect

    Iacob, Theodor-Felix; Iacob, Felix; Lute, Marina

    2015-12-07

    We study the main features of the isotropic radial pseudo-Gaussian oscillators spectral properties. This study is made upon the energy levels degeneracy with respect to orbital angular momentum quantum number. In a previous work [6] we have shown that the pseudo-Gaussian oscillators belong to the class of quasi-exactly solvable models and an exact solution has been found.

  5. Mo uc(v) Energy Levels and f values

    NASA Astrophysics Data System (ADS)

    Pan, Lin; Beck, Donald R.

    2004-05-01

    Relativistic Configuration Interaction (RCI) calculations have been done for the lowest 12 J=0 even parity levels, and the lowest 30 J=1 odd parity levels of Mo uc(v.) For the J=0 4d^2 and 4d 5d energy differences, the average error is 229 cm-1 ( M. I. Cabeza, F. G. Meijer, and L. Iglesias, Phys. Scr. 34), 223 (1986). For the other J=0 levels, the average difference with experiment (A. Tauheed, M. S. Z. Chaghtai, and K. Rahimullah, Phys. Scr. 31), 369 (1985) is considerably greater. Our average energy errors for the 11 known ^2 J=1 levels is 233 cm-1, excluding the 5s 5p ^1 P level, which is 1580 cm-1 higher than observed ^2. We predict positions of 19 4p^5 4d^3 levels, as well as f values for the 360 transitions between the calculated levels. Gauge agreements are good for transitions with f > .01. Details of the methodology have been published elsewhere (D. R. Beck and L. Pan, Phys. Scr. 69), 91 (2004).

  6. A full-dimensional analytical potential energy surface for the F+CH4→HF + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Yang, Chuan-Lu; Wang, Mei-Shan; Liu, Wen-Wang; Zhang, Zhi-Hong; Ma, Xiao-Guang

    2013-06-01

    A full-dimensional analytical potential energy surface (APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H2, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.

  7. Interaction Determined Electron Energy Levels in One-Dimension

    NASA Astrophysics Data System (ADS)

    Pepper, Michael; Kumar, Sanjeev; Thomas, Kalarikad; Smith, Luke; Creeth, Graham; Farrer, Ian; Ritchie, David; Jones, Geraint; Jonathan, Griffiths; UCL Collaboration; Cavendish Laboratory Collaboration

    2015-03-01

    We have investigated electron transport in a quasi-one dimensional electron gas in the GaAs-AlGaAs heterostructure designed so that the confinement potential can be progressively weakened. This causes the energy levels to decrease in energy relative to each other, however this decrease occurs at different rates, a feature attributed to the energy being determined by both confinement and the electron-electron repulsion which varies with the shape of the wavefunction. It is found that the initial ground state crosses the higher levels so resulting in missing plateaux of quantised conductance. A change in the nature of the ground state to a more extended form causes an increase in the capacitance between the confining gates and the electrons. Both crossings and anti-crossings of the levels are found and these will be discussed along with other consequences of the form of the level interactions. The effects of level crossing on the spin dependent 0.7 structure will be presented. Supported by EPSRC (UK).

  8. Energy levels of double triangular graphene quantum dots

    SciTech Connect

    Liang, F. X.; Jiang, Z. T. Zhang, H. Y.; Li, S.; Lv, Z. T.

    2014-09-28

    We investigate theoretically the energy levels of the coupled double triangular graphene quantum dots (GQDs) based on the tight-binding Hamiltonian model. The double GQDs including the ZZ-type, ZA-type, and AA-type GQDs with the two GQDs having the zigzag or armchair boundaries can be coupled together via different interdot connections, such as the direct coupling, the chains of benzene rings, and those of carbon atoms. It is shown that the energy spectrum of the coupled double GQDs is the amalgamation of those spectra of the corresponding two isolated GQDs with the modification triggered by the interdot connections. The interdot connection is inclined to lift up the degeneracies of the energy levels in different degree, and as the connection changes from the direct coupling to the long chains, the removal of energy degeneracies is suppressed in ZZ-type and AA-type double GQDs, which indicates that the two coupled GQDs are inclined to become decoupled. Then we consider the influences on the spectra of the coupled double GQDs induced by the electric fields applied on the GQDs or the connection, which manifests as the global spectrum redistribution or the local energy level shift. Finally, we study the symmetrical and asymmetrical energy spectra of the double GQDs caused by the substrates supporting the two GQDs, clearly demonstrating how the substrates affect the double GQDs' spectrum. This research elucidates the energy spectra of the coupled double GQDs, as well as the mechanics of manipulating them by the electric field and the substrates, which would be a significant reference for designing GQD-based devices.

  9. Analytic model of the energy distribution function for highly energetic electrons in magnetron plasmas

    SciTech Connect

    Gallian, Sara Trieschmann, Jan; Mussenbrock, Thomas; Brinkmann, Ralf Peter; Hitchon, William N. G.

    2015-01-14

    This paper analyzes a situation which is common for magnetized technical plasmas such as dc magnetron discharges and high power impulse magnetron sputtering (HiPIMS) systems, where secondary electrons enter the plasma after being accelerated in the cathode fall and encounter a nearly uniform bulk. An analytic calculation of the distribution function of hot electrons is presented; these are described as an initially monoenergetic beam that slows down by Coulomb collisions with a Maxwellian distribution of bulk (cold) electrons, and by inelastic collisions with neutrals. Although this analytical solution is based on a steady-state assumption, a comparison of the characteristic time-scales suggests that it may be applicable to a variety of practical time-dependent discharges, and it may be used to introduce kinetic effects into models based on the hypothesis of Maxwellian electrons. The results are verified for parameters appropriate to HiPIMS discharges, by means of time-dependent and fully kinetic numerical calculations.

  10. Energy from true in situ processing of Antrim shale: Sampling and analytical systems

    NASA Astrophysics Data System (ADS)

    Pihlaja, R. K.

    1980-08-01

    Reliable on-line analysis of production gas composition is fundamental to the success of an in situ extraction experiment in Antrim shale. An automted sampling and analysis system designed to meet this need provided high quality analytical data for three extraction trials without a single day when no data were taken. The production gas samples were routinely analyzed by both gas chromatography and a bank of continuous on-line process gas analyzers. The process gas analyzers measured CO, CO2, total hydrocarbons and O2 continuously. The process gas analyzers were shown to be especially well suited for this application because of their fast response. The GC data provided itemized composition details as well as the independent check of process analyzer data. The combination of the two analytical techniques and automated data handling yielded a versatile and powerful system.

  11. Levelized cost of energy for a Backward Bent Duct Buoy

    DOE PAGESBeta

    Bull, Diana; Jenne, D. Scott; Smith, Christopher S.; Copping, Andrea E.; Copeland, Guild

    2016-07-18

    The Reference Model Project, supported by the U.S. Department of Energy, was developed to provide publicly available technical and economic benchmarks for a variety of marine energy converters. The methodology to achieve these benchmarks is to develop public domain designs that incorporate power performance estimates, structural models, anchor and mooring designs, power conversion chain designs, and estimates of the operations and maintenance, installation, and environmental permitting required. The reference model designs are intended to be conservative, robust, and experimentally verified. The Backward Bent Duct Buoy (BBDB) presented in this paper is one of three wave energy conversion devices studied withinmore » the Reference Model Project. Furthermore, comprehensive modeling of the BBDB in a Northern California climate has enabled a full levelized cost of energy (LCOE) analysis to be completed on this device.« less

  12. Comparison of analytical and predictive methods for water, protein, fat, sugar, and gross energy in marine mammal milk.

    PubMed

    Oftedal, O T; Eisert, R; Barrell, G K

    2014-01-01

    Mammalian milks may differ greatly in composition from cow milk, and these differences may affect the performance of analytical methods. High-fat, high-protein milks with a preponderance of oligosaccharides, such as those produced by many marine mammals, present a particular challenge. We compared the performance of several methods against reference procedures using Weddell seal (Leptonychotes weddellii) milk of highly varied composition (by reference methods: 27-63% water, 24-62% fat, 8-12% crude protein, 0.5-1.8% sugar). A microdrying step preparatory to carbon-hydrogen-nitrogen (CHN) gas analysis slightly underestimated water content and had a higher repeatability relative standard deviation (RSDr) than did reference oven drying at 100°C. Compared with a reference macro-Kjeldahl protein procedure, the CHN (or Dumas) combustion method had a somewhat higher RSDr (1.56 vs. 0.60%) but correlation between methods was high (0.992), means were not different (CHN: 17.2±0.46% dry matter basis; Kjeldahl 17.3±0.49% dry matter basis), there were no significant proportional or constant errors, and predictive performance was high. A carbon stoichiometric procedure based on CHN analysis failed to adequately predict fat (reference: Röse-Gottlieb method) or total sugar (reference: phenol-sulfuric acid method). Gross energy content, calculated from energetic factors and results from reference methods for fat, protein, and total sugar, accurately predicted gross energy as measured by bomb calorimetry. We conclude that the CHN (Dumas) combustion method and calculation of gross energy are acceptable analytical approaches for marine mammal milk, but fat and sugar require separate analysis by appropriate analytic methods and cannot be adequately estimated by carbon stoichiometry. Some other alternative methods-low-temperature drying for water determination; Bradford, Lowry, and biuret methods for protein; the Folch and the Bligh and Dyer methods for fat; and enzymatic and reducing

  13. Comparison of analytical and predictive methods for water, protein, fat, sugar, and gross energy in marine mammal milk.

    PubMed

    Oftedal, O T; Eisert, R; Barrell, G K

    2014-01-01

    Mammalian milks may differ greatly in composition from cow milk, and these differences may affect the performance of analytical methods. High-fat, high-protein milks with a preponderance of oligosaccharides, such as those produced by many marine mammals, present a particular challenge. We compared the performance of several methods against reference procedures using Weddell seal (Leptonychotes weddellii) milk of highly varied composition (by reference methods: 27-63% water, 24-62% fat, 8-12% crude protein, 0.5-1.8% sugar). A microdrying step preparatory to carbon-hydrogen-nitrogen (CHN) gas analysis slightly underestimated water content and had a higher repeatability relative standard deviation (RSDr) than did reference oven drying at 100°C. Compared with a reference macro-Kjeldahl protein procedure, the CHN (or Dumas) combustion method had a somewhat higher RSDr (1.56 vs. 0.60%) but correlation between methods was high (0.992), means were not different (CHN: 17.2±0.46% dry matter basis; Kjeldahl 17.3±0.49% dry matter basis), there were no significant proportional or constant errors, and predictive performance was high. A carbon stoichiometric procedure based on CHN analysis failed to adequately predict fat (reference: Röse-Gottlieb method) or total sugar (reference: phenol-sulfuric acid method). Gross energy content, calculated from energetic factors and results from reference methods for fat, protein, and total sugar, accurately predicted gross energy as measured by bomb calorimetry. We conclude that the CHN (Dumas) combustion method and calculation of gross energy are acceptable analytical approaches for marine mammal milk, but fat and sugar require separate analysis by appropriate analytic methods and cannot be adequately estimated by carbon stoichiometry. Some other alternative methods-low-temperature drying for water determination; Bradford, Lowry, and biuret methods for protein; the Folch and the Bligh and Dyer methods for fat; and enzymatic and reducing

  14. Core level binding energies of functionalized and defective graphene.

    PubMed

    Susi, Toma; Kaukonen, Markus; Havu, Paula; Ljungberg, Mathias P; Ayala, Paola; Kauppinen, Esko I

    2014-01-01

    X-ray photoelectron spectroscopy (XPS) is a widely used tool for studying the chemical composition of materials and it is a standard technique in surface science and technology. XPS is particularly useful for characterizing nanostructures such as carbon nanomaterials due to their reduced dimensionality. In order to assign the measured binding energies to specific bonding environments, reference energy values need to be known. Experimental measurements of the core level signals of the elements present in novel materials such as graphene have often been compared to values measured for molecules, or calculated for finite clusters. Here we have calculated core level binding energies for variously functionalized or defected graphene by delta Kohn-Sham total energy differences in the real-space grid-based projector-augmented wave density functional theory code (GPAW). To accurately model extended systems, we applied periodic boundary conditions in large unit cells to avoid computational artifacts. In select cases, we compared the results to all-electron calculations using an ab initio molecular simulations (FHI-aims) code. We calculated the carbon and oxygen 1s core level binding energies for oxygen and hydrogen functionalities such as graphane-like hydrogenation, and epoxide, hydroxide and carboxylic functional groups. In all cases, we considered binding energy contributions arising from carbon atoms up to the third nearest neighbor from the functional group, and plotted C 1s line shapes by using experimentally realistic broadenings. Furthermore, we simulated the simplest atomic defects, namely single and double vacancies and the Stone-Thrower-Wales defect. Finally, we studied modifications of a reactive single vacancy with O and H functionalities, and compared the calculated values to data found in the literature.

  15. Sleep and brain energy levels: ATP changes during sleep.

    PubMed

    Dworak, Markus; McCarley, Robert W; Kim, Tae; Kalinchuk, Anna V; Basheer, Radhika

    2010-06-30

    Sleep is one of the most pervasive biological phenomena, but one whose function remains elusive. Although many theories of function, indirect evidence, and even common sense suggest sleep is needed for an increase in brain energy, brain energy levels have not been directly measured with modern technology. We here report that ATP levels, the energy currency of brain cells, show a surge in the initial hours of spontaneous sleep in wake-active but not in sleep-active brain regions of rat. The surge is dependent on sleep but not time of day, since preventing sleep by gentle handling of rats for 3 or 6 h also prevents the surge in ATP. A significant positive correlation was observed between the surge in ATP and EEG non-rapid eye movement delta activity (0.5-4.5 Hz) during spontaneous sleep. Inducing sleep and delta activity by adenosine infusion into basal forebrain during the normally active dark period also increases ATP. Together, these observations suggest that the surge in ATP occurs when the neuronal activity is reduced, as occurs during sleep. The levels of phosphorylated AMP-activated protein kinase (P-AMPK), well known for its role in cellular energy sensing and regulation, and ATP show reciprocal changes. P-AMPK levels are lower during the sleep-induced ATP surge than during wake or sleep deprivation. Together, these results suggest that sleep-induced surge in ATP and the decrease in P-AMPK levels set the stage for increased anabolic processes during sleep and provide insight into the molecular events leading to the restorative biosynthetic processes occurring during sleep.

  16. Framework for State-Level Renewable Energy Market Potential Studies

    SciTech Connect

    Kreycik, C.; Vimmerstedt, L.; Doris, E.

    2010-01-01

    State-level policymakers are relying on estimates of the market potential for renewable energy resources as they set goals and develop policies to accelerate the development of these resources. Therefore, accuracy of such estimates should be understood and possibly improved to appropriately support these decisions. This document provides a framework and next steps for state officials who require estimates of renewable energy market potential. The report gives insight into how to conduct a market potential study, including what supporting data are needed and what types of assumptions need to be made. The report distinguishes between goal-oriented studies and other types of studies, and explains the benefits of each.

  17. Quantum Mechanics on a Mobius Strip: Energy Levels, Symmetries, and Level Splitting in a Magnetic Field

    NASA Astrophysics Data System (ADS)

    Li, Zehao; Ram-Mohan, Ramdas

    2012-02-01

    We investigate the energy levels of an electron on a M"obius strip. Schr"odinger's equation on this curved surface is shown to have terms that do not have invariance under parity transformation in parameter space for the strip. The double degeneracy of energy levels that exists for flat cylindrical rings is shown to be removed for the pairs of energies in the M"obius strip due to parity symmetry breaking. The orbital angular momentum is found to have approximately not only integer but also half-integer values of . The splitting of the energy levels in an external magnetic field is displayed. The effects of multiple twists are investigated to further clarify that the parity symmetry breaking is the effect of the curved geometry, while the appearance of half-integer angular momentum states is a topological effect. The implications for twisted rings composed of graphene will be discussed, and carrier transport through the M"obius strip will be considered. This work was supported by AFLR/DARPA under grant FA8650-10-1-7046.

  18. Demonstrating the use of web analytics and an online survey to understand user groups of a national network of river level data

    NASA Astrophysics Data System (ADS)

    Macleod, Christopher Kit; Braga, Joao; Arts, Koen; Ioris, Antonio; Han, Xiwu; Sripada, Yaji; van der Wal, Rene

    2016-04-01

    The number of local, national and international networks of online environmental sensors are rapidly increasing. Where environmental data are made available online for public consumption, there is a need to advance our understanding of the relationships between the supply of and the different demands for such information. Understanding how individuals and groups of users are using online information resources may provide valuable insights into their activities and decision making. As part of the 'dot.rural wikiRivers' project we investigated the potential of web analytics and an online survey to generate insights into the use of a national network of river level data from across Scotland. These sources of online information were collected alongside phone interviews with volunteers sampled from the online survey, and interviews with providers of online river level data; as part of a larger project that set out to help improve the communication of Scotland's online river data. Our web analytics analysis was based on over 100 online sensors which are maintained by the Scottish Environmental Protection Agency (SEPA). Through use of Google Analytics data accessed via the R Ganalytics package we assessed: if the quality of data provided by Google Analytics free service is good enough for research purposes; if we could demonstrate what sensors were being used, when and where; how the nature and pattern of sensor data may affect web traffic; and whether we can identify and profile these users based on information from traffic sources. Web analytics data consists of a series of quantitative metrics which capture and summarize various dimensions of the traffic to a certain web page or set of pages. Examples of commonly used metrics include the number of total visits to a site and the number of total page views. Our analyses of the traffic sources from 2009 to 2011 identified several different major user groups. To improve our understanding of how the use of this national

  19. Energy from true in situ processing of Antrim shale: sampling and analytical systems

    SciTech Connect

    Pihlaja, R.K.

    1980-08-01

    Reliable on-line analysis of production gas composition is fundamental to the success of an in situ extraction experiment in Antrim shale. An automated sampling and analysis system designed to meet this need has provided high quality analytical data for three extraction trials without a single day when no data were taken. The production gas samples were routinely analyzed by both gas chromatography (GC) and a bank of continuous on-line process gas analyzers. The GC's analyzed for H/sub 2/, O/sub 2/ + Ar, N/sub 2/, CO, CO/sub 2/, SO/sub 2/, H/sub 2/S, individual C/sub 1/ - C/sub 5/ hydrocarbon species, and lumped C/sub 6/ + hydrocarbon species, each analysis requiring up to an hour to run. The process gas analyzers measured CO, CO/sub 2/, total hydrocarbons (% vol CH/sub 4/ equivalent), and O/sub 2/ continuously. The process gas analyzers were shown to be especially well suited for this application because of their fast response. The GC data provided itemized composition details as well as an independent check of process analyzer data. Sample selection, data collection and processing from both the GC's and process gas analyzers was handled by a Perkin Elmer Sigma-10 minicomputer. The combination of the two analytical techniques and automated data handling yielded a versatile and powerful system. The production gas sampling system demonstrated the feasibility of transmitting a properly treated gas sample through a long (1000 ft) 1/8'' diameter sample line. The small bore tubing allowed the analytical instruments to be located a safe distance away from the well heads and yet maintain a reasonably short sample transport lag time without handling large volumes of gas.

  20. Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method.

    PubMed

    Nakata, Hiroya; Nishimoto, Yoshio; Fedorov, Dmitri G

    2016-07-28

    The analytic second derivative of the energy is developed for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB), enabling simulations of infrared and Raman spectra of large molecular systems. The accuracy of the method is established in comparison to full DFTB without fragmentation for a set of representative systems. The performance of the FMO-DFTB Hessian is discussed for molecular systems containing up to 10 041 atoms. The method is applied to the study of the binding of α-cyclodextrin to polyethylene glycol, and the calculated IR spectrum of an epoxy amine oligomer reproduces experiment reasonably well. PMID:27475354

  1. Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method

    NASA Astrophysics Data System (ADS)

    Nakata, Hiroya; Nishimoto, Yoshio; Fedorov, Dmitri G.

    2016-07-01

    The analytic second derivative of the energy is developed for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB), enabling simulations of infrared and Raman spectra of large molecular systems. The accuracy of the method is established in comparison to full DFTB without fragmentation for a set of representative systems. The performance of the FMO-DFTB Hessian is discussed for molecular systems containing up to 10 041 atoms. The method is applied to the study of the binding of α-cyclodextrin to polyethylene glycol, and the calculated IR spectrum of an epoxy amine oligomer reproduces experiment reasonably well.

  2. Analyticity of the scattering amplitude, causality, and high-energy bounds in quantum field theory on noncommutative space-time

    SciTech Connect

    Tureanu, Anca

    2006-09-15

    In the framework of quantum field theory on noncommutative space-time with the symmetry group O(1,1)xSO(2), we prove that the Jost-Lehmann-Dyson representation, based on the causality condition taken in connection with this symmetry, leads to the mere impossibility of drawing any conclusion on the analyticity of the 2{yields}2-scattering amplitude in cos {theta}, {theta} being the scattering angle. Discussions on the possible ways of obtaining high-energy bounds analogous to the Froissart-Martin bound on the total cross section are also presented.

  3. G-189A analytical simulation of the integrated waste management-water system using radioisotopes for thermal energy

    NASA Technical Reports Server (NTRS)

    Coggi, J. V.; Loscutoff, A. V.; Barker, R. S.

    1973-01-01

    An analytical simulation of the RITE-Integrated Waste Management and Water Recovery System using radioisotopes for thermal energy was prepared for the NASA-Manned Space Flight Center (MSFC). The RITE system is the most advanced concept water-waste management system currently under development and has undergone extended duration testing. It has the capability of disposing of nearly all spacecraft wastes including feces and trash and of recovering water from usual waste water sources: urine, condensate, wash water, etc. All of the process heat normally used in the system is produced from low penalty radioisotope heat sources. The analytical simulation was developed with the G189A computer program. The objective of the simulation was to obtain an analytical simulation which can be used to (1) evaluate the current RITE system steady state and transient performance during normal operating conditions, and also during off normal operating conditions including failure modes; and (2) evaluate the effects of variations in component design parameters and vehicle interface parameters on system performance.

  4. Modification of Coulomb law and energy levels of the hydrogen atom in a superstrong magnetic field

    SciTech Connect

    Machet, B.; Vysotsky, M. I.

    2011-01-15

    We obtain the following analytical formula which describes the dependence of the electric potential of a pointlike charge on the distance away from it in the direction of an external magnetic field B: {Phi}(z)=e/|z|[1-exp(-{radical}(6m{sub e}{sup 2})|z|)+exp(-{radical}((2/{pi})e{sup 3}B+6m{sub e}{sup 2})|z|)]. The deviation from Coulomb's law becomes essential for B>3{pi}B{sub cr}/{alpha}=3{pi}m{sub e}{sup 2}/e{sup 3{approx_equal}}6x10{sup 16} G. In such superstrong fields, electrons are ultrarelativistic except those which occupy the lowest Landau level (LLL) and which have the energy {epsilon}{sub 0}{sup 2}=m{sub e}{sup 2}+p{sub z}{sup 2}. The energy spectrum on which LLL splits in the presence of the atomic nucleus is found analytically. For B>3{pi}B{sub cr}/{alpha} it differs substantially from the one obtained without accounting for the modification of the atomic potential.

  5. Analytic calculation of the energy-momentum tensor in heavy ion collisions from color glass condensate

    NASA Astrophysics Data System (ADS)

    Li, Ming; Kapusta, Joseph I.

    2016-08-01

    We generalize calculations of the energy-momentum tensor for classical gluon fields in the boost-invariant McLerran-Venugopalan model using the small-τ power series expansion method. Results to all orders for the energy density and pressures are given in the leading Q2 approximation and with the inclusion of estimated running coupling effects. The energy density and transverse pressure decrease monotonically with time while the longitudinal pressure starts from a negative value and increases towards zero.

  6. Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid

    NASA Astrophysics Data System (ADS)

    Papp, P.; Matejčík, Š.; Mach, P.; Urban, J.; Paidarová, I.; Horáček, J.

    2013-06-01

    The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.

  7. Department of Energy low-level radioactive waste disposal concepts

    SciTech Connect

    Ozaki, C.; Page, L.; Morreale, B.; Owens, C.

    1990-01-01

    The Department of Energy (DOE) manages its low-level waste (LLW), regulated by DOE Order 5820.2A by using an overall systems approach. This systems approach provides an improved and consistent management system for all DOE LLW waste, from generation to disposal. This paper outlines six basic disposal concepts used in the systems approach, discusses issues associated with each of the concepts, and outlines both present and future disposal concepts used at six DOE sites. 3 refs., 9 figs.

  8. Examining the energy cost and intensity level of prenatal yoga

    PubMed Central

    Peters, Nathan Anthony; Schlaff, Rebecca A

    2016-01-01

    Context: A popular form of pregnancy physical activity (PA) is prenatal yoga. However, little is known about the intensity and energy cost of this practice. Aims: To examine the energy cost and intensity level of prenatal yoga. Methods: Pregnant women in a prenatal yoga class (n = 19) wore a Sense Wear Armband during eleven 60 min classes each, and self-reported demographic variables, height and weight, prepregnancy weight, and PA behaviors and beliefs. Sense Wear Armband data included kilocalories, metabolic equivalent (MET) values, and time spent in various intensities. Descriptive statistics and frequencies were utilized to describe energy expenditure and intensity. Results: Energy expenditure averaged 109 ± 8 kcals, and the average MET value was 1.5 ± 0.02. On average, 93% and 7% of classes were sedentary and moderate intensity PA, respectively. Conclusions: Time spent in a prenatal yoga class was considered to be primarily a sedentary activity. Future research should utilize larger samples, practice type, and skill level to increase generalizability. PMID:26865776

  9. Energy levels scheme simulation of divalent cobalt doped bismuth germanate

    NASA Astrophysics Data System (ADS)

    Andreici, Emiliana-Laura; Petkova, Petya; Avram, Nicolae M.

    2015-12-01

    The aim of this paper is to simulate the energy levels scheme for Bismuth Germanate (BGO) doped with divalent cobalt, in order to give a reliable explanation for spectral experimental data. In the semiempirical crystal field theory we first modeled the Crystal Field Parameters (CFPs) of BGO:Cr2+ system, in the frame of Exchange Charge Model (ECM), with actually site symmetry of the impurity ions after doping. The values of CFPs depend on the geometry of doped host matrix and by parameter G of ECM. First, we optimized the geometry of undoped BGO host matrix and afterwards, that of doped BGO with divalent cobalt. The charges effect of ligands and covalence bonding between cobalt cations and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the CFPs we simulate the energy levels scheme of cobalt ions, by diagonalizing the matrix of the doped crystal Hamiltonian. Obviously, energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison of obtained results with experimental data shows quite satisfactory, which justify the model and simulation schemes used for the title system.

  10. Energy levels scheme simulation of divalent cobalt doped bismuth germanate

    SciTech Connect

    Andreici, Emiliana-Laura; Petkova, Petya; Avram, Nicolae M.

    2015-12-07

    The aim of this paper is to simulate the energy levels scheme for Bismuth Germanate (BGO) doped with divalent cobalt, in order to give a reliable explanation for spectral experimental data. In the semiempirical crystal field theory we first modeled the Crystal Field Parameters (CFPs) of BGO:Cr{sup 2+} system, in the frame of Exchange Charge Model (ECM), with actually site symmetry of the impurity ions after doping. The values of CFPs depend on the geometry of doped host matrix and by parameter G of ECM. First, we optimized the geometry of undoped BGO host matrix and afterwards, that of doped BGO with divalent cobalt. The charges effect of ligands and covalence bonding between cobalt cations and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the CFPs we simulate the energy levels scheme of cobalt ions, by diagonalizing the matrix of the doped crystal Hamiltonian. Obviously, energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison of obtained results with experimental data shows quite satisfactory, which justify the model and simulation schemes used for the title system.

  11. Self-energy shift of the energy levels of atomic hydrogen in photonic crystal medium

    NASA Astrophysics Data System (ADS)

    Gainutdinov, R. Kh; Khamadeev, M. A.; Steryakov, O. V.; Ziyatdinova, K. A.; Salakhov, M. Kh

    2016-05-01

    Corrections to the average kinetic energy of atomic electrons caused by the change in electron mass in the photonic crystal medium are investigated. Corresponding shift of energy levels of atoms placed in a photonic crystal is shown to be of order of the ordinary Lamb shift.

  12. Energy levels and radiative rates for transitions in Ga XXIV

    SciTech Connect

    El-Sayed, Fatma

    2012-07-15

    Energy levels, transition probabilities, oscillator strengths, line strengths, and lifetimes have been calculated for Oxygen-like Gallium, Ga XXIV. The configurations 2s{sup 2}2p{sup 4}, 2s2p{sup 5}, 2p{sup 6}, 2s2p{sup 4}3 Script-Small-L , 2s{sup 2}2p{sup 3}3 Script-Small-L , and 2p{sup 5}3 Script-Small-L were used in calculations and 226 fine-structure levels were obtained. The fully relativistic GRASP code has been adopted, and results are reported for all electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the lowest 226 levels of Ga XXIV, belonging to the n{<=}3 configurations. Comparisons have been made with earlier available theoretical and experimental results.

  13. On the analytical representation of free energy profiles with a Morse/long-range model: application to the water dimer.

    PubMed

    Tritzant-Martinez, Yalina; Zeng, Tao; Broom, Aron; Meiering, Elizabeth; Le Roy, Robert J; Roy, Pierre-Nicholas

    2013-06-21

    We investigate the analytical representation of potentials of mean force (pmf) using the Morse/long-range (MLR) potential approach. The MLR method had previously been used to represent potential energy surfaces, and we assess its validity for representing free-energies. The advantage of the approach is that the potential of mean force data only needs to be calculated in the short to medium range region of the reaction coordinate while the long range can be handled analytically. This can result in significant savings in terms of computational effort since one does not need to cover the whole range of the reaction coordinate during simulations. The water dimer with rigid monomers whose interactions are described by the commonly used TIP4P model [W. Jorgensen and J. Madura, Mol. Phys. 56, 1381 (1985)] is used as a test case. We first calculate an "exact" pmf using direct Monte Carlo (MC) integration and term such a calculation as our gold standard (GS). Second, we compare this GS with several MLR fits to the GS to test the validity of the fitting procedure. We then obtain the water dimer pmf using metadynamics simulations in a limited range of the reaction coordinate and show how the MLR treatment allows the accurate generation of the full pmf. We finally calculate the transition state theory rate constant for the water dimer dissociation process using the GS, the GS MLR fits, and the metadynamics MLR fits. Our approach can yield a compact, smooth, and accurate analytical representation of pmf data with reduced computational cost.

  14. On the analytical representation of free energy profiles with a Morse/long-range model: Application to the water dimer

    NASA Astrophysics Data System (ADS)

    Tritzant-Martinez, Yalina; Zeng, Tao; Broom, Aron; Meiering, Elizabeth; Le Roy, Robert J.; Roy, Pierre-Nicholas

    2013-06-01

    We investigate the analytical representation of potentials of mean force (pmf) using the Morse/long-range (MLR) potential approach. The MLR method had previously been used to represent potential energy surfaces, and we assess its validity for representing free-energies. The advantage of the approach is that the potential of mean force data only needs to be calculated in the short to medium range region of the reaction coordinate while the long range can be handled analytically. This can result in significant savings in terms of computational effort since one does not need to cover the whole range of the reaction coordinate during simulations. The water dimer with rigid monomers whose interactions are described by the commonly used TIP4P model [W. Jorgensen and J. Madura, Mol. Phys. 56, 1381 (1985)], 10.1080/00268978500103111 is used as a test case. We first calculate an "exact" pmf using direct Monte Carlo (MC) integration and term such a calculation as our gold standard (GS). Second, we compare this GS with several MLR fits to the GS to test the validity of the fitting procedure. We then obtain the water dimer pmf using metadynamics simulations in a limited range of the reaction coordinate and show how the MLR treatment allows the accurate generation of the full pmf. We finally calculate the transition state theory rate constant for the water dimer dissociation process using the GS, the GS MLR fits, and the metadynamics MLR fits. Our approach can yield a compact, smooth, and accurate analytical representation of pmf data with reduced computational cost.

  15. Local CC2 response method based on the Laplace transform: analytic energy gradients for ground and excited states.

    PubMed

    Ledermüller, Katrin; Schütz, Martin

    2014-04-28

    A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest.

  16. A new analytical potential energy surface for the singlet state of He{sub 2}H{sup +}

    SciTech Connect

    Liang Jingjuan; Zhang Qinggang; Yang Chuanlu; Wang Lizhi

    2012-03-07

    The analytic potential energy surface (APES) for the exchange reaction of HeH{sup +} (X{sup 1}{Sigma}{sup +}) + He at the lowest singlet state 1{sup 1}A{sup /} has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H{sup +}He (v= 0, 1, 2, j= 0) {yields} HeH{sup +}+ He by means of quasi-classical trajectory and compare them with the previous result in literature.

  17. Harvesting energy from the sloshing motion of ferrofluids in an externally excited container: Analytical modeling and experimental validation

    NASA Astrophysics Data System (ADS)

    Alazmi, S.; Xu, Y.; Daqaq, M. F.

    2016-07-01

    When a container carrying a magnetized ferrofluid is subjected to external mechanical stimuli, the sloshing motion of the magnetized ferrofluid generates a time-varying magnetic flux, which can be used to induce an electromotive force in a coil placed adjacent to the container. This process generates an electric current in the coil, and therewith, can be used to transduce external vibrations into electric energy. In this article, we develop a nonlinear analytical model, which governs the electro-magneto-hydrodynamics of an electromagnetic ferrofluid-based vibratory energy harvester. Using perturbation methods, we obtain an approximate analytical solution of the model for a case involving primary resonance excitation of the first mode and a two-to-one internal resonance between the first two modes. This occurs when the external excitation is harmonic with a frequency close to the fundamental sloshing frequency and when the second modal frequency is nearly twice the first modal frequency. Theoretical results are compared to experimental findings illustrating very good qualitative agreement.

  18. Analytical and finite-element study of optimal strain distribution in various beam shapes for energy harvesting applications

    NASA Astrophysics Data System (ADS)

    Ooi, B. L.; Gilbert, J. M.; Aziz, A. Rashid A.

    2016-08-01

    Owing to the increasing demand for harvesting energy from environmental vibration for use in self-powered electronic applications, cantilever-based vibration energy harvesting has attracted considerable interest from various parties and has become one of the most common approaches to converting redundant mechanical energy into electrical energy. As the output voltage produced from a piezoelectric material depends largely on the geometric shape and the size of the beam, there is a need to model and compare the performance of cantilever beams of differing geometries. This paper presents the study of strain distribution in various shapes of cantilever beams, including a convex and concave edge profile elliptical beam that have not yet been discussed in any prior literature. Both analytical and finite-element models are derived and the resultant strain distributions in the beam are computed based on a MATLAB solver and ANSYS finite-element analysis tools. An optimum geometry for a vibration-based energy harvesting system is verified. Finally, experimental results comparing the power density for triangular and rectangular piezoelectric beams are also presented to validate the findings of the study, and the claim, as suggested in the literature, is verified.

  19. Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule

    NASA Astrophysics Data System (ADS)

    Zeng, Hui; Zhao, Jun

    2012-07-01

    In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with the 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2ν symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are RP-O = 0.1465 nm, ∠OPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency ν1 = 386 cm-1, symmetric stretching frequency ν2 = 1095 cm-1, and asymmetric stretching frequency ν3 = 1333 cm-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.

  20. Higher analytic derivatives. II. The fourth derivative of self-consistent-field energy

    NASA Astrophysics Data System (ADS)

    Maslen, Paul E.; Jayatilaka, Dylan; Colwell, Susan M.; Amos, Roger D.; Handy, Nicholas C.

    1991-11-01

    This is the second in a series on the ab initio calculation of the second, third, and fourth derivatives of the energy of a molecule with respect to nuclear coordinates. A knowledge of these derivatives yields, in particular, anharmonic spectroscopic constants. Here we discuss our implementation of the formula for the fourth derivative of the self-consistent-field energy and present full quartic force fields in internal coordinates for H2O and CO2.

  1. The analytical model for vortex ring pinch-off process based on the energy extremum principle

    NASA Astrophysics Data System (ADS)

    Xiang, Yang; Liu, Hong; Qin, Suyang; Wang, Fuxin

    2015-11-01

    The discovery of vortex ring pinch-off is greatly helpful for us to understand the mechanism of optimal vortex formation, which further implies the optimal biological propulsion for animals. The vortex ring pinch-off implies its limiting formation and is dominated by the energy extremum principle. However, it is found that vortex ring pinch-off is a continuous process rather than a transient timescale. Therefore, we are wondering that how to identify the onset and end of pinch-off process. Based on the Kelvin-Benjamin variational principle, a dimensionless energy number is adopted to characterize the energy evolution of vortex rings. The vortex ring flow fields are obtained by DPIV with the piston-cylinder setup, and their geometric structures are identified using its Lagrangian coherent structures. The results show that the dimensionless energy numbers with the steady translating vortex rings share a critical value. It is then demonstrated that the dimensionless energy number dominates the onset and the end of pinch-off process. Besides, the onset and end of pinch-off can also be identified using LCSs. Additionally, based on the dimensionless energy number or LCSs, the corresponding vortex ring formation times(L/D) for the onset or the end of pinch-off are consistent.

  2. A DPF Analysis Yields Quantum Mechanically Accurate Analytic Potential Energy Functions for the a ^1Σ^+ and X ^1Σ^+ States of NaH

    NASA Astrophysics Data System (ADS)

    Le Roy, Robert J.; Walji, Sadru; Sentjens, Katherine

    2013-06-01

    Alkali hydride diatomic molecules have long been the object of spectroscopic studies. However, their small reduced mass makes them species for which the conventional semiclassical-based methods of analysis tend to have the largest errors. To date, the only quantum-mechanically accurate direct-potential-fit (DPF) analysis for one of these molecules was the one for LiH reported by Coxon and Dickinson. The present paper extends this level of analysis to NaH, and reports a DPF analysis of all available spectroscopic data for the A ^1Σ^+-X ^1Σ^+ system of NaH which yields analytic potential energy functions for these two states that account for those data (on average) to within the experimental uncertainties. W.C. Stwalley, W.T. Zemke and S.C. Yang, J. Phys. Chem. Ref. Data {20}, 153-187 (1991). J.A. Coxon and C.S. Dickinson, J. Chem. Phys. {121}, 8378 (2004).

  3. Energy level control: toward an efficient hot electron transport

    NASA Astrophysics Data System (ADS)

    Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu

    2014-08-01

    Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the `excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells.

  4. Vintage-level energy and environmental performance of manufacturing establishments

    SciTech Connect

    Boyd, G.A.; Bock, M.J.; Neifer, M.J.; Karlson, S.H.; Ross, M.H.

    1994-05-01

    This report examines the relationship between an industrial plant`s vintage and its energy and environmental performance. Basic questions related to defining vintage and measuring the effects of the manufacturing industry`s vintage distribution of plant-level capacity and energy intensity are explored in general for six energy-intensive sectors (paper, chlorine, nitrogenous fertilizer, aluminum, steel, and cement) at the four-digit standard industrial classification (SIC) level and in detail for two sectors (steel and cement). Results show that greenfield (i.e., newly opened) plants in the paper, steel, and cement industries exhibit low fossil fuel intensities. These results are consistent with expectations. New plants in the paper and steel industries, where processes are undergoing electrification, exhibit high electricity intensities. An analysis of a subsector of the steel industry -- minimills that use scrap-based, electric arc furnaces -- reveals a decline in electricity intensity of 6.2 kilowatt-hours per ton for each newer year of installed vintage. This estimate is consistent with those of engineering studies and raises confidence that analyses of vintage effects in other industries could be conducted. When a vintage measure is assigned on the basis of investment data rather than trade association data, the vintage/performance relationship results for the cement industry are reasonably robust; thus, the analysis of vintage and performance could be extended to sectors for which only US Bureau of the Census data are available.

  5. Energy level control: toward an efficient hot electron transport.

    PubMed

    Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu

    2014-08-07

    Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the 'excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells.

  6. Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

    SciTech Connect

    Delcey, Mickaël G.; Freitag, Leon; González, Leticia; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland

    2014-05-07

    We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.

  7. Non-chiral 2d CFT with integer energy levels

    NASA Astrophysics Data System (ADS)

    Ashrafi, M.; Loran, F.

    2016-09-01

    The partition function of 2d conformal field theory is a modular invariant function. It is known that the partition function of a holomorphic CFT whose central charge is a multiple of 24 is a polynomial in the Klein function. In this paper, by using the medium temperature expansion we show that every modular invariant partition function can be mapped to a holomorphic partition function whose structure can be determined similarly. We use this map to study partition function of CFTs with half-integer left and right conformal weights. We show that the corresponding left and right central charges are necessarily multiples of 4. Furthermore, the degree of degeneracy of high-energy levels can be uniquely determined in terms of the degeneracy in the low energy states.

  8. Characterizing and modeling subarea-level energy transactions.

    SciTech Connect

    Kavicky, J. A.

    1998-03-05

    This paper describes the application of an electrical network characterization method to an optimization model that is designed to simulate subarea-level energy transactions. The network characterization method determines subarea clusters of system buses that electrically respond to perturbations in a very similar manner. The method produces a reduced number of transmission constraints and preserves parallel path representations. The least-cost, linear programming (LP) formulation takes advantage of data reduction techniques to simplify model transmission constraints, while supporting parallel path system characteristics and energy tagging of subarea transactions. An overview of the proposed method describes the problem domain and key model features. The paper then presents two model applications that illustrate generator siting and line overload screening analyses.

  9. Analytic Methods for Predicting Significant Multi-Quanta Effects in Collisional Molecular Energy Transfer

    NASA Technical Reports Server (NTRS)

    Bieniek, Ronald J.

    1996-01-01

    Collision-induced transitions can significantly affect molecular vibrational-rotational populations and energy transfer in atmospheres and gaseous systems. This, in turn. can strongly influence convective heat transfer through dissociation and recombination of diatomics. and radiative heat transfer due to strong vibrational coupling. It is necessary to know state-to-state rates to predict engine performance and aerothermodynamic behavior of hypersonic flows, to analyze diagnostic radiative data obtained from experimental test facilities, and to design heat shields and other thermal protective systems. Furthermore, transfer rates between vibrational and translational modes can strongly influence energy flow in various 'disturbed' environments, particularly where the vibrational and translational temperatures are not equilibrated.

  10. Analytical energy gradient for the two-component normalized elimination of the small component method

    SciTech Connect

    Zou, Wenli; Filatov, Michael; Cremer, Dieter

    2015-06-07

    The analytical gradient for the two-component Normalized Elimination of the Small Component (2c-NESC) method is presented. The 2c-NESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac spin-orbit (SO) splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000)]. The effect of spin-orbit coupling (SOC) on molecular geometries is analyzed utilizing the properties of the frontier orbitals and calculated SO couplings. It is shown that bond lengths can either be lengthened or shortened under the impact of SOC where in the first case the influence of low lying excited states with occupied antibonding orbitals plays a role and in the second case the jj-coupling between occupied antibonding and unoccupied bonding orbitals dominates. In general, the effect of SOC on bond lengths is relatively small (≤5% of the scalar relativistic changes in the bond length). However, large effects are found for van der Waals complexes Hg{sub 2} and Cn{sub 2}, which are due to the admixture of more bonding character to the highest occupied spinors.

  11. Accurate energy levels for singly ionized platinum (Pt II)

    NASA Technical Reports Server (NTRS)

    Reader, Joseph; Acquista, Nicolo; Sansonetti, Craig J.; Engleman, Rolf, Jr.

    1988-01-01

    New observations of the spectrum of Pt II have been made with hollow-cathode lamps. The region from 1032 to 4101 A was observed photographically with a 10.7-m normal-incidence spectrograph. The region from 2245 to 5223 A was observed with a Fourier-transform spectrometer. Wavelength measurements were made for 558 lines. The uncertainties vary from 0.0005 to 0.004 A. From these measurements and three parity-forbidden transitions in the infrared, accurate values were determined for 28 even and 72 odd energy levels of Pt II.

  12. Public budgets for energy RD&D and the effects on energy intensity and pollution levels.

    PubMed

    Balsalobre, Daniel; Álvarez, Agustín; Cantos, José María

    2015-04-01

    This study, based on the N-shaped cubic model of the environmental Kuznets curve, analyzes the evolution of per capita greenhouse gas emissions (GHGpc) using not just economic growth but also public budgets dedicated to energy-oriented research development and demonstration (RD&D) and energy intensity. The empirical evidence, obtained from an econometric model of fixed effects for 28 OECD countries during 1994-2010, suggests that energy innovations help reduce GHGpc levels and mitigate the negative impact of energy intensity on environmental quality. When countries develop active energy RD&D policies, they can reduce both the rates of energy intensity and the level of GHGpc emissions. This paper incorporates a moderating variable to the econometric model that emphasizes the effect that GDP has on energy intensity. It also adds a variable that reflects the difference between countries that have made a greater economic effort in energy RD&D, which in turn corrects the GHG emissions resulting from the energy intensity of each country.

  13. Public budgets for energy RD&D and the effects on energy intensity and pollution levels.

    PubMed

    Balsalobre, Daniel; Álvarez, Agustín; Cantos, José María

    2015-04-01

    This study, based on the N-shaped cubic model of the environmental Kuznets curve, analyzes the evolution of per capita greenhouse gas emissions (GHGpc) using not just economic growth but also public budgets dedicated to energy-oriented research development and demonstration (RD&D) and energy intensity. The empirical evidence, obtained from an econometric model of fixed effects for 28 OECD countries during 1994-2010, suggests that energy innovations help reduce GHGpc levels and mitigate the negative impact of energy intensity on environmental quality. When countries develop active energy RD&D policies, they can reduce both the rates of energy intensity and the level of GHGpc emissions. This paper incorporates a moderating variable to the econometric model that emphasizes the effect that GDP has on energy intensity. It also adds a variable that reflects the difference between countries that have made a greater economic effort in energy RD&D, which in turn corrects the GHG emissions resulting from the energy intensity of each country. PMID:24910313

  14. Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation

    SciTech Connect

    Zeng, Qiao; Liang, WanZhen

    2015-10-07

    The time-dependent density functional theory (TDDFT) has become the most popular method to calculate the electronic excitation energies, describe the excited-state properties, and perform the excited-state geometric optimization of medium and large-size molecules due to the implementation of analytic excited-state energy gradient and Hessian in many electronic structure software packages. To describe the molecules in condensed phase, one usually adopts the computationally efficient hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) models. Here, we extend our previous work on the energy gradient of TDDFT/MM excited state to account for the mutual polarization effects between QM and MM regions, which is believed to hold a crucial position in the potential energy surface of molecular systems when the photoexcitation-induced charge rearrangement in the QM region is drastic. The implementation of a simple polarizable TDDFT/MM (TDDFT/MMpol) model in Q-Chem/CHARMM interface with both the linear response and the state-specific features has been realized. Several benchmark tests and preliminary applications are exhibited to confirm our implementation and assess the effects of different treatment of environmental polarization on the excited-state properties, and the efficiency of parallel implementation is demonstrated as well.

  15. Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.

    PubMed

    Zeng, Qiao; Liang, WanZhen

    2015-10-01

    The time-dependent density functional theory (TDDFT) has become the most popular method to calculate the electronic excitation energies, describe the excited-state properties, and perform the excited-state geometric optimization of medium and large-size molecules due to the implementation of analytic excited-state energy gradient and Hessian in many electronic structure software packages. To describe the molecules in condensed phase, one usually adopts the computationally efficient hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) models. Here, we extend our previous work on the energy gradient of TDDFT/MM excited state to account for the mutual polarization effects between QM and MM regions, which is believed to hold a crucial position in the potential energy surface of molecular systems when the photoexcitation-induced charge rearrangement in the QM region is drastic. The implementation of a simple polarizable TDDFT/MM (TDDFT/MMpol) model in Q-Chem/CHARMM interface with both the linear response and the state-specific features has been realized. Several benchmark tests and preliminary applications are exhibited to confirm our implementation and assess the effects of different treatment of environmental polarization on the excited-state properties, and the efficiency of parallel implementation is demonstrated as well. PMID:26450289

  16. Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.

    PubMed

    Zeng, Qiao; Liang, WanZhen

    2015-10-01

    The time-dependent density functional theory (TDDFT) has become the most popular method to calculate the electronic excitation energies, describe the excited-state properties, and perform the excited-state geometric optimization of medium and large-size molecules due to the implementation of analytic excited-state energy gradient and Hessian in many electronic structure software packages. To describe the molecules in condensed phase, one usually adopts the computationally efficient hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) models. Here, we extend our previous work on the energy gradient of TDDFT/MM excited state to account for the mutual polarization effects between QM and MM regions, which is believed to hold a crucial position in the potential energy surface of molecular systems when the photoexcitation-induced charge rearrangement in the QM region is drastic. The implementation of a simple polarizable TDDFT/MM (TDDFT/MMpol) model in Q-Chem/CHARMM interface with both the linear response and the state-specific features has been realized. Several benchmark tests and preliminary applications are exhibited to confirm our implementation and assess the effects of different treatment of environmental polarization on the excited-state properties, and the efficiency of parallel implementation is demonstrated as well.

  17. Development of a Certified Low-Level Waste Stream from Analytical Laboratory Operations at Lawrence Livermore National Laboratory

    SciTech Connect

    Gaylord, R F; Drake, J A; Gallagher, P J

    2005-01-14

    Chemistry and Materials Science Environmental Services (CES) is LLNL's on-site environmental analytical laboratory, analyzing approximately 2500 samples annually generally for waste characterization purposes. Due to the lack of process knowledge for analyzed samples, the waste produced by CES has traditionally been characterized on a ''worst-case'' basis as RCRA-hazardous mixed waste. By instituting rigorous ''up-front'' waste characterization, including segregation of acutely/extremely hazardous materials, utilizing regulatory exemptions, and developing a novel radiological characterization strategy, CES was able to receive approval for a certified LLW waste stream, adequately characterized for disposal at the Nevada Test Site. In the 10 months of operating history, CES has diverted 33% of its waste (by mass) from mixed to LLW. This will result in significant cost savings and reduction in waste re-handling/personnel exposure.

  18. Multiple piezo-patch energy harvesters integrated to a thin plate with AC-DC conversion: analytical modeling and numerical validation

    NASA Astrophysics Data System (ADS)

    Aghakhani, Amirreza; Basdogan, Ipek; Erturk, Alper

    2016-04-01

    Plate-like components are widely used in numerous automotive, marine, and aerospace applications where they can be employed as host structures for vibration based energy harvesting. Piezoelectric patch harvesters can be easily attached to these structures to convert the vibrational energy to the electrical energy. Power output investigations of these harvesters require accurate models for energy harvesting performance evaluation and optimization. Equivalent circuit modeling of the cantilever-based vibration energy harvesters for estimation of electrical response has been proposed in recent years. However, equivalent circuit formulation and analytical modeling of multiple piezo-patch energy harvesters integrated to thin plates including nonlinear circuits has not been studied. In this study, equivalent circuit model of multiple parallel piezoelectric patch harvesters together with a resistive load is built in electronic circuit simulation software SPICE and voltage frequency response functions (FRFs) are validated using the analytical distributedparameter model. Analytical formulation of the piezoelectric patches in parallel configuration for the DC voltage output is derived while the patches are connected to a standard AC-DC circuit. The analytic model is based on the equivalent load impedance approach for piezoelectric capacitance and AC-DC circuit elements. The analytic results are validated numerically via SPICE simulations. Finally, DC power outputs of the harvesters are computed and compared with the peak power amplitudes in the AC output case.

  19. Assessing regional wind energy resources with biological indicators: A decision-analytic approach

    SciTech Connect

    Katzman, M.T. )

    1989-01-01

    The nation's substantial wind-energy resources are unevenly distributed, with highly profitable sites being relatively rare. The absence of long-term wind speed makes siting of wind-energy conversion systems (WECS) extremely risky. Before investing in precise anemometry, wind prospectors may arrive at a first approximation with biological indicators, which are fairly inexpensive. This article describes an effort at calibrating three characteristics of mesquite trees at two sites in Texas, with wind speeds above and below the apparent economic threshold. These indicators differ in their cost of data acquisition. A discriminant analysis indicates the accuracy of these indicators in classifying samples. The value, risks, and cost effectiveness of biological information in assessing regional wind resources is illustrated through decision analysis.

  20. Rotational Energies in Various Torsional Levels of CH_2DOH

    NASA Astrophysics Data System (ADS)

    Coudert, L. H.; Hilali, A. El; Margulès, L.; Motiyenko, R. A.; Klee, S.

    2012-06-01

    Using an approach accounting for the hindered internal rotation of a monodeuterated methyl group, an analysis of the torsional spectrum of the monodeuterated species of methanol CH_2DOH has been carried out recently and led to the assignment of 76 torsional subbands in its microwave, FIR, and IR spectra. Although this approach also allowed us to account for subband centers, the rotational structure of the torsional subbands is not well understood yet. In this paper, we will deal with the rotational energies of CH_2DOH. Analyses of the rotational structure of the available subbands^b have been performed using the polynomial-type expansion introduced in the case of the normal species of methanol. For each subband, FIR or IR transitions and a-type microwave lines, within the lower torsional level, were fitted. The frequencies of the latters were taken from previous investigations or from new measurements carried out from 50 to 950 GHz with the submillimeterwave solid state spectrometer in Lille. Subbands involving lower levels with v_t=0 and K ≥ 3 could be satisfactorily analyzed. For levels characterized by lower K-values, the expansion fails. In the case of the K=1, v_t=1 level, the frequencies of a-type microwave transitions involving the lower member of the K-type doublet cannot be well reproduced. For K=0 levels with v_t=1 and 2, a large number of terms is needed in the expansion. We will try to understand why the rotational energies of these levels cannot be reproduced. The results of the analyses will be compared to those obtained with a global approach based on the rotation-torsion Hamiltonian of the molecule. [2] El Hilali, Coudert, Konov, and Klee, J. Chem. Phys. 135 (2011) 194309. [3] Ioli, Moruzzi, Riminucci, Strumia, Moraes, Winnewisser, and Winnewisser, J. Mol. Spec. 171 (1995) 130. [4] Quade and Suenram, J. Chem. Phys. 73 (1980) 1127; and Su and Quade, J. Mol. Spec. 134 (1989) 290. [5] Lauvergnat, Coudert, Klee, and Smirnov, J. Mol. Spec. 256 (2009

  1. The Value of Renewable Energy as a Hedge Against Fuel Price Risk: Analytic Contributions from Economic and Finance Theory

    SciTech Connect

    Bolinger, Mark A; Wiser, Ryan

    2008-09-15

    For better or worse, natural gas has become the fuel of choice for new power plants being built across the United States. According to the Energy Information Administration (EIA), natural gas-fired units account for nearly 90% of the total generating capacity added in the U.S. between 1999 and 2005 (EIA 2006b), bringing the nationwide market share of gas-fired generation to 19%. Looking ahead over the next decade, the EIA expects this trend to continue, increasing the market share of gas-fired generation to 22% by 2015 (EIA 2007a). Though these numbers are specific to the US, natural gas-fired generation is making similar advances in many other countries as well. A large percentage of the total cost of gas-fired generation is attributable to fuel costs--i.e., natural gas prices. For example, at current spot prices of around $7/MMBtu, fuel costs account for more than 75% of the levelized cost of energy from a new combined cycle gas turbine, and more than 90% of its operating costs (EIA 2007a). Furthermore, given that gas-fired plants are often the marginal supply units that set the market-clearing price for all generators in a competitive wholesale market, there is a direct link between natural gas prices and wholesale electricity prices. In this light, the dramatic increase in natural gas prices since the 1990s should be a cause for ratepayer concern. Figure 1 shows the daily price history of the 'first-nearby' (i.e., closest to expiration) NYMEX natural gas futures contract (black line) at Henry Hub, along with the futures strip (i.e., the full series of futures contracts) from August 22, 2007 (red line). First, nearby prices, which closely track spot prices, have recently been trading within a $7-9/MMBtu range in the United States and, as shown by the futures strip, are expected to remain there through 2012. These price levels are $6/MMBtu higher than the $1-3/MMBtu range seen throughout most of the 1990s, demonstrating significant price escalation for natural

  2. Analytic Methods for Benchmarking Hydrogen and Fuel Cell Technologies; NREL (National Renewable Energy Laboratory)

    SciTech Connect

    Melaina, Marc; Saur, Genevieve; Ramsden, Todd; Eichman, Joshua

    2015-05-28

    This presentation summarizes NREL's hydrogen and fuel cell analysis work in three areas: resource potential, greenhouse gas emissions and cost of delivered energy, and influence of auxiliary revenue streams. NREL's hydrogen and fuel cell analysis projects focus on low-­carbon and economic transportation and stationary fuel cell applications. Analysis tools developed by the lab provide insight into the degree to which bridging markets can strengthen the business case for fuel cell applications.

  3. Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment

    NASA Astrophysics Data System (ADS)

    Jin, Chengjun; Thygesen, Kristian S.

    2014-01-01

    When an electron tunnels between two metal contacts it temporarily induces an image charge (IC) in the electrodes which acts back on the tunneling electron. It is usually assumed that the IC forms instantaneously such that a static model for the image potential applies. Here we investigate how the finite IC formation time affects charge transport through a molecule suspended between two electrodes. For a single-level model, an analytical treatment shows that the conductance is suppressed by a factor Z2, where Z is the quasiparticle renormalization factor, compared to the static IC approximation. We show that Z can be expressed either in terms of the plasma frequency of the electrode or as the overlap between electrode wave functions corresponding to an empty and filled level, respectively. First-principles GW calculations for benzene-diamine connected to gold electrodes show that the dynamical corrections can reduce the conductance by more than a factor of two when compared to static GW or density functional theory where the molecular energy levels have been shifted to match the exact quasiparticle levels.

  4. Implementation of an analytical verification technique on three building energy-analysis codes: SUNCAT 2. 4, DOE 2. 1, and DEROB III

    SciTech Connect

    Wortman, D.; O'Doherty, B.; Judkoff, R.

    1981-01-01

    An analytical verification technique for building energy analysis codes has been developed. For this technique, building models are developed that can be both solved analytically and modeled using the analysis codes. The output of the codes is then compared with the analytical solutions. In this way, the accuracy of selected mechanisms in the codes can be verified. The procedure consists of several tests and was run on SUNCAT 2.4, DOE 2.1, and DEROB III. The results are presented and analyzed.

  5. Identifying Energy-Efficient Concurrency Levels using Machine Learning

    SciTech Connect

    Curtis-Maury, M; Singh, K; Blagojevic, F; Nikolopoulos, D S; de Supinski, B R; Schulz, M; McKee, S A

    2007-07-23

    Multicore microprocessors have been largely motivated by the diminishing returns in performance and the increased power consumption of single-threaded ILP microprocessors. With the industry already shifting from multicore to many-core microprocessors, software developers must extract more thread-level parallelism from applications. Unfortunately, low power-efficiency and diminishing returns in performance remain major obstacles with many cores. Poor interaction between software and hardware, and bottlenecks in shared hardware structures often prevent scaling to many cores, even in applications where a high degree of parallelism is potentially available. In some cases, throwing additional cores at a problem may actually harm performance and increase power consumption. Better use of otherwise limitedly beneficial cores by software components such as hypervisors and operating systems can improve system-wide performance and reliability, even in cases where power consumption is not a main concern. In response to these observations, we evaluate an approach to throttle concurrency in parallel programs dynamically. We throttle concurrency to levels with higher predicted efficiency from both performance and energy standpoints, and we do so via machine learning, specifically artificial neural networks (ANNs). One advantage of using ANNs over similar techniques previously explored is that the training phase is greatly simplified, thereby reducing the burden on the end user. Using machine learning in the context of concurrency throttling is novel. We show that ANNs are effective for identifying energy-efficient concurrency levels in multithreaded scientific applications, and we do so using physical experimentation on a state-of-the-art quad-core Xeon platform.

  6. Analytical linear energy transfer model including secondary particles: calculations along the central axis of the proton pencil beam

    NASA Astrophysics Data System (ADS)

    Marsolat, F.; De Marzi, L.; Pouzoulet, F.; Mazal, A.

    2016-01-01

    In proton therapy, the relative biological effectiveness (RBE) depends on various types of parameters such as linear energy transfer (LET). An analytical model for LET calculation exists (Wilkens’ model), but secondary particles are not included in this model. In the present study, we propose a correction factor, L sec, for Wilkens’ model in order to take into account the LET contributions of certain secondary particles. This study includes secondary protons and deuterons, since the effects of these two types of particles can be described by the same RBE-LET relationship. L sec was evaluated by Monte Carlo (MC) simulations using the GATE/GEANT4 platform and was defined by the ratio of the LET d distributions of all protons and deuterons and only primary protons. This method was applied to the innovative Pencil Beam Scanning (PBS) delivery systems and L sec was evaluated along the beam axis. This correction factor indicates the high contribution of secondary particles in the entrance region, with L sec values higher than 1.6 for a 220 MeV clinical pencil beam. MC simulations showed the impact of pencil beam parameters, such as mean initial energy, spot size, and depth in water, on L sec. The variation of L sec with these different parameters was integrated in a polynomial function of the L sec factor in order to obtain a model universally applicable to all PBS delivery systems. The validity of this correction factor applied to Wilkens’ model was verified along the beam axis of various pencil beams in comparison with MC simulations. A good agreement was obtained between the corrected analytical model and the MC calculations, with mean-LET deviations along the beam axis less than 0.05 keV μm-1. These results demonstrate the efficacy of our new correction of the existing LET model in order to take into account secondary protons and deuterons along the pencil beam axis.

  7. Analytical linear energy transfer model including secondary particles: calculations along the central axis of the proton pencil beam.

    PubMed

    Marsolat, F; De Marzi, L; Pouzoulet, F; Mazal, A

    2016-01-21

    In proton therapy, the relative biological effectiveness (RBE) depends on various types of parameters such as linear energy transfer (LET). An analytical model for LET calculation exists (Wilkens' model), but secondary particles are not included in this model. In the present study, we propose a correction factor, L sec, for Wilkens' model in order to take into account the LET contributions of certain secondary particles. This study includes secondary protons and deuterons, since the effects of these two types of particles can be described by the same RBE-LET relationship. L sec was evaluated by Monte Carlo (MC) simulations using the GATE/GEANT4 platform and was defined by the ratio of the LET d distributions of all protons and deuterons and only primary protons. This method was applied to the innovative Pencil Beam Scanning (PBS) delivery systems and L sec was evaluated along the beam axis. This correction factor indicates the high contribution of secondary particles in the entrance region, with L sec values higher than 1.6 for a 220 MeV clinical pencil beam. MC simulations showed the impact of pencil beam parameters, such as mean initial energy, spot size, and depth in water, on L sec. The variation of L sec with these different parameters was integrated in a polynomial function of the L sec factor in order to obtain a model universally applicable to all PBS delivery systems. The validity of this correction factor applied to Wilkens' model was verified along the beam axis of various pencil beams in comparison with MC simulations. A good agreement was obtained between the corrected analytical model and the MC calculations, with mean-LET deviations along the beam axis less than 0.05 keV μm(-1). These results demonstrate the efficacy of our new correction of the existing LET model in order to take into account secondary protons and deuterons along the pencil beam axis.

  8. Analytical linear energy transfer model including secondary particles: calculations along the central axis of the proton pencil beam.

    PubMed

    Marsolat, F; De Marzi, L; Pouzoulet, F; Mazal, A

    2016-01-21

    In proton therapy, the relative biological effectiveness (RBE) depends on various types of parameters such as linear energy transfer (LET). An analytical model for LET calculation exists (Wilkens' model), but secondary particles are not included in this model. In the present study, we propose a correction factor, L sec, for Wilkens' model in order to take into account the LET contributions of certain secondary particles. This study includes secondary protons and deuterons, since the effects of these two types of particles can be described by the same RBE-LET relationship. L sec was evaluated by Monte Carlo (MC) simulations using the GATE/GEANT4 platform and was defined by the ratio of the LET d distributions of all protons and deuterons and only primary protons. This method was applied to the innovative Pencil Beam Scanning (PBS) delivery systems and L sec was evaluated along the beam axis. This correction factor indicates the high contribution of secondary particles in the entrance region, with L sec values higher than 1.6 for a 220 MeV clinical pencil beam. MC simulations showed the impact of pencil beam parameters, such as mean initial energy, spot size, and depth in water, on L sec. The variation of L sec with these different parameters was integrated in a polynomial function of the L sec factor in order to obtain a model universally applicable to all PBS delivery systems. The validity of this correction factor applied to Wilkens' model was verified along the beam axis of various pencil beams in comparison with MC simulations. A good agreement was obtained between the corrected analytical model and the MC calculations, with mean-LET deviations along the beam axis less than 0.05 keV μm(-1). These results demonstrate the efficacy of our new correction of the existing LET model in order to take into account secondary protons and deuterons along the pencil beam axis. PMID:26732530

  9. Processing and quantification of x-ray energy dispersive spectra in the Analytical Electron Microscope

    SciTech Connect

    Zaluzec, N.J.

    1988-08-01

    Spectral processing in x-ray energy dispersive spectroscopy deals with the extraction of characteristic signals from experimental data. In this text, the four basic procedures for this methodology are reviewed and their limitations outlined. Quantification, on the other hand, deals with the interpretation of the information obtained from spectral processing. Here the limitations are for the most part instrumental in nature. The prospects of higher voltage operation does not, in theory, present any new problems and may in fact prove to be more desirable assuming that electron damage effects do not preclude analysis. 28 refs., 6 figs.

  10. Energy transfer and energy level decay processes of Er3+ in water-free tellurite glass

    NASA Astrophysics Data System (ADS)

    Gomes, Laercio; Rhonehouse, Daniel; Nguyen, Dan T.; Zong, Jie; Chavez-Pirson, Arturo; Jackson, Stuart D.

    2015-12-01

    This report details the fundamental spectroscopic properties of a new class of water-free tellurite glasses studied for future applications in mid-infrared light generation. The fundamental excited state decay processes relating to the 4I11/2 → 4I13/2 transition in singly Er3+-doped Tellurium Zinc Lanthanum glass have been investigated using time-resolved fluorescence spectroscopy. The excited state dynamics was analyzed for Er2O3 concentrations between 0.5 mol% and 4 mol%. Selective laser excitation of the 4I11/2 energy level at 972 nm and selective laser excitation of the 4I13/2 energy level at 1485 nm has established that in a similar way to other Er3+-doped glasses, a strong energy-transfer upconversion by way of a dipole-dipole interaction between two excited erbium ions in the 4I13/2 level populates the 4I11/2 upper laser level of the 3 μm transition. The 4I13/2 and 4I11/2 energy levels emitted luminescence with peaks located at 1532 nm and 2734 nm respectively with luminescence efficiencies of 100% and 8% for the higher (4 mol.%) concentration sample. Results from numerical simulations showed that a population inversion is reached at a threshold pumping intensity of ∼57 kW cm-2 for a CW laser pump at 976 nm for [Er2O3] = 2 mol.%.

  11. Analytical potential energy function for the Van der Waals molecule He 2Ne +

    NASA Astrophysics Data System (ADS)

    Huang, Z.; Zhu, Z. H.

    1998-01-01

    A potential energy function has been derived for the two linear isomer structures He 2Ne +(X 2Σ +) using ab initio calculations with the {QCISD(T)}/{6-31++ G(d,p)} method. Because we use the reasonable dissociation limit (3) instead of the unacceptable one (1), our potential energy function represents considerable topographical features in detail, including the linear [HeNe +He] structure ( R HeNe = 1.4694 Å, R He'Ne = 2.0069 Å ∠HeNeHe = 180°) with two symmetric linear saddles ( R HeNe = R He'Ne = 1.80 Å, ∠HeNeHe = 180° and R HeNe = 1.5 Å, R He'Ne = 3.2 A°, ∠HeNeHe = 180°), and the topographical minimum of the [HeHeNe +] structure ( R HeHe = 2.2217 Å, R HeNe = 1.4426 Å, ∠HeHeNe = 180°), with a linear saddle ( R HeHe' = 3.0 Å, R HeNe = 1.8 Å, ∠HeHeNe = 180°).

  12. Omega—3 fatty acid and ADHD: Blood level analysis and meta-analytic extension of supplementation trials

    PubMed Central

    Hawkey, Elizabeth; Nigg, Joel T.

    2015-01-01

    Interest in the value of Omega—3 (n—3) fatty acid supplementation for treatment of ADHD remains high. No prior meta-analysis has examined whether ADHD is associated with alterations in blood lipid levels and meta-analyses of supplementation have reached conflicting conclusions. Methods We report two new meta-analyses. Study 1 examined blood levels of Omega—3 fatty acids in relation to ADHD. Study 2 examined a larger sample of randomized intervention trials than previously reported. Results Study 1 included 9 studies (n = 586) and found lower overall blood levels of n—3 in individuals with ADHD versus controls (g = 0.42, 95% CI = 0.26–0.59; p < .001). Study 2 included 16 studies (n = 1408) and found that n—3 supplementation improved ADHD composite symptoms; using the best available rating and reporter (g = 0.26, 95% CI = 0.15–0.37; p < .001). Supplementation showed reliable effects on hyperactivity by parent and teacher report, but reliable effects for inattention only by parent report. Conclusions Omega—3 levels are reduced in children with ADHD. Dietary supplementation appears to create modest improvements in symptoms. There is sufficient evidence to consider Omega—3 fatty acids as a possible supplement to established therapies. However it remains unclear whether such intervention should be confined to children with below normal blood levels. PMID:25181335

  13. Comparison between experimental and analytical results for seesaw energy dissipation systems using fluid viscous dampers

    NASA Astrophysics Data System (ADS)

    Kang, Jae-Do; Tagawa, Hiroshi

    2016-03-01

    This paper presents results of experimental and numerical investigations of a seesaw energy dissipation system (SEDS) using fluid viscous dampers (FVDs). To confirm the characteristics of the FVDs used in the tests, harmonic dynamic loading tests were conducted in advance of the free vibration tests and the shaking table tests. Shaking table tests were conducted to demonstrate the damping capacity of the SEDS under random excitations such as seismic waves, and the results showed SEDSs have sufficient damping capacity for reducing the seismic response of frames. Free vibration tests were conducted to confirm the reliability of simplified analysis. Time history response analyses were also conducted and the results are in close agreement with shaking table test results.

  14. Background contamination by coplanar polychlorinated biphenyls (PCBs) in trace level high resolution gas chromatography/high resolution mass spectrometry (HRGC/HRMS) analytical procedures

    NASA Technical Reports Server (NTRS)

    Ferrario, J.; Byrne, C.; Dupuy, A. E. Jr

    1997-01-01

    The addition of the "dioxin-like" polychlorinated biphenyl (PCB) congeners to the assessment of risk associated with the 2,3,7,8-chlorine substituted dioxins and furans has dramatically increased the number of laboratories worldwide that are developing analytical procedures for their detection and quantitation. Most of these procedures are based on established sample preparation and analytical techniques employing high resolution gas chromatography/high resolution mass spectrometry (HRGC/HRMS), which are used for the analyses of dioxin/furans at low parts-per-trillion (ppt) levels. A significant and widespread problem that arises when using these sample preparation procedures for the analysis of coplanar PCBs is the presence of background levels of these congeners. Industrial processes, urban incineration, leaking electrical transformers, hazardous waste accidents, and improper waste disposal practices have released appreciable quantities of PCBs into the environment. This contamination has resulted in the global distribution of these compounds via the atmosphere and their ubiquitous presence in ambient air. The background presence of these compounds in method blanks must be addressed when determining the exact concentrations of these and other congeners in environmental samples. In this study reliable procedures were developed to accurately define these background levels and assess their variability over the course of the study. The background subtraction procedures developed and employed increase the probability that the values reported accurately represent the concentrations found in the samples and were not biased due to this background contamination.

  15. Maximizing allele detection: Effects of analytical threshold and DNA levels on rates of allele and locus drop-out.

    PubMed

    Rakay, Christine A; Bregu, Joli; Grgicak, Catherine M

    2012-12-01

    Interpretation of DNA evidence depends upon the ability of the analyst to accurately compare the DNA profile obtained from an item of evidence and the DNA profile of a standard. This interpretation becomes progressively more difficult as the number of 'drop-out' and 'drop-in' events increase. Analytical thresholds (AT) are typically selected to ensure the false detection of noise is minimized. However, there exists a tradeoff between the erroneous labeling of noise as alleles and the false non-detection of alleles (i.e. drop-out). In this study, the effect ATs had on both types of error was characterized. Various ATs were tested, where three relied upon the analysis of baseline signals obtained from 31 negative samples. The fourth AT was determined by utilizing the relationship between RFU signal and DNA input. The other ATs were the commonly employed 50, 150 and 200 RFU thresholds. Receiver Operating Characteristic (ROC) plots showed that although high ATs completely negated the false labeling of noise, DNA analyzed with ATs derived using analysis of the baseline signal exhibited the lowest rates of drop-out and the lowest total error rates. In another experiment, the effect small changes in ATs had on drop-out was examined. This study showed that as the AT increased from ∼10 to 60 RFU, the number of heterozygous loci exhibiting the loss of one allele increased. Between ATs of 60 and 150 RFU, the frequency of allelic drop-out remained constant at 0.27 (±0.02) and began to decrease when ATs of 150 RFU or greater were utilized. In contrast, the frequency of heterozygous loci exhibiting the loss of both alleles consistently increased with AT. In summary, for samples amplified with less than 0.5ng of DNA, ATs derived from baseline analysis of negatives were shown to decrease the frequency of drop-out by a factor of 100 without significantly increasing rates of erroneous noise detection.

  16. Radiative lifetime and energy of the low-energy isomeric level in 229Th

    NASA Astrophysics Data System (ADS)

    Tkalya, E. V.; Schneider, Christian; Jeet, Justin; Hudson, Eric R.

    2015-11-01

    We estimate the range of the radiative lifetime and energy of the anomalous, low-energy 3 /2+(7.8 ±0.5 eV) state in the 229Th nucleus. Our phenomenological calculations are based on the available experimental data for the intensities of M 1 and E 2 transitions between excited levels of the 229Th nucleus in the Kπ[N nZΛ ] =5 /2+[633 ] and 3 /2+[631 ] rotational bands. We also discuss the influence of certain branching coefficients, which affect the currently accepted measured energy of the isomeric state. From this work, we establish a favored region, 0.66 ×106seV3/ω3≤τ ≤2.2 ×106seV3/ω3 , where the transition lifetime τ as a function of transition energy ω should lie at roughly the 95% confidence level. Together with the result of Beck et al. [LLNL-PROC-415170 (2009)], we establish a favored area where transition lifetime and energy should lie at roughly the 90% confidence level. We also suggest new nuclear physics measurements, which would significantly reduce the ambiguity in the present data.

  17. Energy efficiency, human behavior, and economic growth: Challenges to cutting energy demand to sustainable levels

    NASA Astrophysics Data System (ADS)

    Santarius, Tilman

    2015-03-01

    Increasing energy efficiency in households, transportation, industries, and services is an important strategy to reduce energy service demand to levels that allow the steep reduction of greenhouse gases, and a full fledged switch of energy systems to a renewable basis. Yet, technological efficiency improvements may generate so-called rebound effects, which may `eat up' parts of the technical savings potential. This article provides a comprehensive review of existing research on these effects, raises critiques, and points out open questions. It introduces micro-economic rebound effect and suggests extending consumer-side analysis to incorporate potential `psychological rebound effects.' It then discusses meso-economic rebound effects, i.e. producer-side and market-level rebounds, which so far have achieved little attention in the literature. Finally, the article critically reviews evidence for macro-economic rebound effects as energy efficiency-induced economic growth impacts. For all three categories, the article summarizes assessments of their potential quantitative scope, while pointing out remaining methodological weaknesses and open questions. As a rough "rule of thumb", in the long term and on gross average, only half the technical savings potential of across-the-board efficiency improvements may actually be achieved in the real world. Policies that aim at cutting energy service demand to sustainable levels are well advised to take due note of detrimental behavioral and economic growth impacts, and should foster policies and measures that can contain them.

  18. Energy efficiency, human behavior, and economic growth: Challenges to cutting energy demand to sustainable levels

    SciTech Connect

    Santarius, Tilman

    2015-03-30

    Increasing energy efficiency in households, transportation, industries, and services is an important strategy to reduce energy service demand to levels that allow the steep reduction of greenhouse gases, and a full fledged switch of energy systems to a renewable basis. Yet, technological efficiency improvements may generate so-called rebound effects, which may ‘eat up’ parts of the technical savings potential. This article provides a comprehensive review of existing research on these effects, raises critiques, and points out open questions. It introduces micro-economic rebound effect and suggests extending consumer-side analysis to incorporate potential ‘psychological rebound effects.’ It then discusses meso-economic rebound effects, i.e. producer-side and market-level rebounds, which so far have achieved little attention in the literature. Finally, the article critically reviews evidence for macro-economic rebound effects as energy efficiency-induced economic growth impacts. For all three categories, the article summarizes assessments of their potential quantitative scope, while pointing out remaining methodological weaknesses and open questions. As a rough “rule of thumb”, in the long term and on gross average, only half the technical savings potential of across-the-board efficiency improvements may actually be achieved in the real world. Policies that aim at cutting energy service demand to sustainable levels are well advised to take due note of detrimental behavioral and economic growth impacts, and should foster policies and measures that can contain them.

  19. A First Step in Learning Analytics: Pre-Processing Low-Level Alice Logging Data of Middle School Students

    ERIC Educational Resources Information Center

    Werner, Linda; McDowell, Charlie; Denner, Jill

    2013-01-01

    Educational data mining can miss or misidentify key findings about student learning without a transparent process of analyzing the data. This paper describes the first steps in the process of using low-level logging data to understand how middle school students used Alice, an initial programming environment. We describe the steps that were…

  20. Community Energy: Analysis of Hydrogen Distributed Energy Systems with Photovoltaics for Load Leveling and Vehicle Refueling

    SciTech Connect

    Steward, D.; Zuboy, J.

    2014-10-01

    Energy storage could complement PV electricity generation at the community level. Because PV generation is intermittent, strategies must be implemented to integrate it into the electricity system. Hydrogen and fuel cell technologies offer possible PV integration strategies, including the community-level approaches analyzed in this report: (1) using hydrogen production, storage, and reconversion to electricity to level PV generation and grid loads (reconversion scenario); (2) using hydrogen production and storage to capture peak PV generation and refuel hydrogen fuel cell electric vehicles (FCEVs) (hydrogen fueling scenario); and (3) a comparison scenario using a battery system to store electricity for EV nighttime charging (electric charging scenario).

  1. A simplified analytical dose calculation algorithm accounting for tissue heterogeneity for low-energy brachytherapy sources.

    PubMed

    Mashouf, Shahram; Lechtman, Eli; Beaulieu, Luc; Verhaegen, Frank; Keller, Brian M; Ravi, Ananth; Pignol, Jean-Philippe

    2013-09-21

    The American Association of Physicists in Medicine Task Group No. 43 (AAPM TG-43) formalism is the standard for seeds brachytherapy dose calculation. But for breast seed implants, Monte Carlo simulations reveal large errors due to tissue heterogeneity. Since TG-43 includes several factors to account for source geometry, anisotropy and strength, we propose an additional correction factor, called the inhomogeneity correction factor (ICF), accounting for tissue heterogeneity for Pd-103 brachytherapy. This correction factor is calculated as a function of the media linear attenuation coefficient and mass energy absorption coefficient, and it is independent of the source internal structure. Ultimately the dose in heterogeneous media can be calculated as a product of dose in water as calculated by TG-43 protocol times the ICF. To validate the ICF methodology, dose absorbed in spherical phantoms with large tissue heterogeneities was compared using the TG-43 formalism corrected for heterogeneity versus Monte Carlo simulations. The agreement between Monte Carlo simulations and the ICF method remained within 5% in soft tissues up to several centimeters from a Pd-103 source. Compared to Monte Carlo, the ICF methods can easily be integrated into a clinical treatment planning system and it does not require the detailed internal structure of the source or the photon phase-space.

  2. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

    SciTech Connect

    Nakata, Hiroya; Fedorov, Dmitri G.; Zahariev, Federico; Schmidt, Michael W.; Gordon, Mark S.; Kitaura, Kazuo; Nakamura, Shinichiro

    2015-03-28

    Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in S{sub N}2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.

  3. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.

    PubMed

    Nakata, Hiroya; Fedorov, Dmitri G; Zahariev, Federico; Schmidt, Michael W; Kitaura, Kazuo; Gordon, Mark S; Nakamura, Shinichiro

    2015-03-28

    Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in SN2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.

  4. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

    NASA Astrophysics Data System (ADS)

    Nakata, Hiroya; Fedorov, Dmitri G.; Zahariev, Federico; Schmidt, Michael W.; Kitaura, Kazuo; Gordon, Mark S.; Nakamura, Shinichiro

    2015-03-01

    Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in SN2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.

  5. DEVELOPMENT OF TECHNOLOGIES AND ANALYTICAL CAPABILITIES FOR VISION 21 ENERGY PLANTS

    SciTech Connect

    Maxwell Osawe; Madhave Symlal; Krishna Thotapalli; and Stephen Zitney

    2003-04-30

    This is the tenth Quarterly Technical Report for DOE Cooperative Agreement No: DE-FC26-00NT40954. The goal of the project is to develop and demonstrate a software framework to enable virtual simulation of Vision 21 plants. During the last quarter much progress was made in software development. The CO wrapper template was developed for the integration of Alstom Power proprietary code INDVU. The session management tasks were completed. The multithreading capability was made functional so that user of the integrated simulation may directly interact with the CFD software. The V21-Controller and the Fluent CO wrapper were upgraded to CO v.1.0. The testing and debugging of the upgraded software is ongoing. Testing of the integrated software was continued. A list of suggested GUI enhancements was made. Remote simulation capability was successfully tested using two networked Windows machines. Work on preparing the release version progressed: CFD database was enhanced, a convergence detection capability was implemented, a Configuration Wizard for low-order models was developed, and the Configuration Wizard for Fluent was enhanced. During the last quarter good progress was made in software demonstration. Various simplified versions of Demo Case 1 were used to debug Configuration Wizard and V21-Controller. The heat exchanger model in FLUENT was calibrated and the energy balance was verified. The INDVU code was integrated into the V21-Controller, and the integrated model is being debugged. A sensitivity loop was inserted into Demo Case 2 to check whether the simulation converges over the desired load range. Work on converting HRSGSIM code to run in batch mode was started. Work on calibrating Demo Case 2 was started.

  6. On the use of the activation energy concept to investigate analyte and network deformations in entangled polymer solution capillary electrophoresis of synthetic polyelectrolytes.

    PubMed

    Cottet, H; Gareil, P

    2001-01-01

    The activation energy associated with the electrophoretic migration of an analyte under given electrolyte conditions can be accessed through the determination of the analyte electrophoretic mobility at various temperatures. In the case of the electrophoretic separation of polyelectrolytes in the presence of an entangled polymer network, activation energy can be regarded as the energy needed by the analyte to overcome the obstacles created by the separating network. Any deformation undergone by the analyte or the network is expected to induce a decrease in the activation energy. In this work, the electrophoretic mobilities of poly(styrenesulfonates) (PSSs) of various molecular weights (Mr 16 x 10(3) to 990 x 10(3)) were determined in entangled polyethylene oxide (PEO) solutions as a function of temperature (in the 17-60 degrees C range) and the PSS activation energies were calculated. The influences of the PSS molecular weight, blob sizes zetab of the separating network (related to the PEO concentration), ionic strength of the electrolyte and electric field strength (75-600 V/cm) were investigated. The results were interpreted in terms of analyte and network deformations and were confronted with those previously obtained for DNA migration in polymer solutions and chemical gels. For a radius of gyration Rgenergy increases with the PSS molecular mass, while the reverse is true for Rg>zetab, suggesting PSS and network deformations in the latter case. Increasing ionic strength resulted in an increase in the PSS activation energy, because of the decrease of their radii of gyration, which makes them less deformable. Finally, the activation energies of all the PSSs are a decreasing function of field strength and at high field strength tend to reach a constant value close to that for a small molecule.

  7. DEVELOPMENT OF TECHNOLOGIES AND ANALYTICAL CAPABILITIES FOR VISION 21 ENERGY PLANTS

    SciTech Connect

    Madhava Syamlal; Maxwell Osawe; Stephen Zitney; Lewis Collins; David Sloan; Woodrow Fiveland; Frank Joop; Philip Simon; K. Joseph Cleetus

    2005-04-01

    To accelerate the development of advanced power plants, DOE's Vision 21 program identified the need for an integrated suite of software tools that could be used to simulate and visualize new plant concepts. Existing process simulation software did not meet this objective of virtual-plant simulation. Sophisticated models of many individual equipment items are available; however, a seamless coupling capability that would integrate the advanced equipment (component) models to the process (system) simulation software remained to be developed. The inability to use models in an integrated manner causes knowledge loss (e.g., knowledge captured in detailed equipment models is usually not available in process simulation) and modeling inconsistencies (e.g., physical properties and reaction kinetics data in different models are not the same). A team consisting of Fluent Inc., ALSTOM Power Inc., Aspen Technology Inc., Intergraph Corporation, and West Virginia University, in collaboration with the National Energy Technology Laboratory (NETL), addressed this challenge in a project performed over the period from October 2000 through December 2004. In this project the integration of the cycle analysis software was based on widely used commercial software: Aspen Plus{reg_sign} for process simulation and FLUENT{reg_sign} for computational fluid dynamics (CFD) modeling of equipment items. The integration software was designed to also include custom (in-house, proprietary, legacy) equipment models that often encapsulate the experience from the many years of designing and operating the equipment. The team adopted CAPE-OPEN (CO) interfaces, the de facto international standard for communication among process models, for exchanging information between software. The software developed in this project is the first demonstration of the use of CO interfaces to link CFD and custom equipment models with process simulators. New interface requirements identified during this project were

  8. Department of Energy pretreatment of high-level and low-level wastes

    SciTech Connect

    McGinnis, C.P.; Hunt, R.D.

    1995-12-31

    The remediation of the 1 {times} 10{sup 8} gal of highly radioactive waste in the underground storage tanks (USTs) at five US Department of Energy (DOE) sites is one of DOE`s greatest challenges. Therefore, the DOE Office of Environmental Management has created the Tank Focus Area (TFA) to manage an integrated technology development program that results in the safe and efficient remediation of UST waste. The TFA has divided its efforts into five areas, which are safety, characterization, retrieval/closure, pretreatment, and immobilization. All DOE pretreatment activities are integrated by the Pretreatment Technical Integration Manager of the TFA. For FY 1996, the 14 pretreatment tasks are divided into 3 systems: supernate separations, sludge treatment, and solid/liquid separation. The plans and recent results of these TFA tasks, which include two 25,000-gal demonstrations and two former TFA tasks on Cs removal, are presented. The pretreatment goals are to minimize the volume of high-level waste and the radioactivity in low-level waste.

  9. Energy Conservation Guidelines - 1: District Level Plan for Conservation.

    ERIC Educational Resources Information Center

    Peterson, Irving M., Ed.; Colavita, Leon J., Ed.

    Presented are suggestions written to help local school districts develop an energy conservation program in order to minimize budget problems brought about by rising energy costs. Program areas covered include formation of the district energy conservation team, assignment of duties, operation of energy audit systems, and evaluation procedures. To…

  10. Updated analytical solutions of continuity equation for electron beams precipitation - I. Pure collisional and pure ohmic energy losses

    NASA Astrophysics Data System (ADS)

    Dobranskis, R. R.; Zharkova, V. V.

    2015-10-01

    We present updated analytical solutions of continuity equations for power-law beam electrons precipitating in (a) purely collisional losses and (b) purely ohmic losses. The solutions of continuity equation (CE) normalized on electron density presented in Dobranskis & Zharkova are found by method of characteristics eliminating a mistake in the density characteristic pointed out by Emslie et al. The corrected electron beam differential densities (DD) for collisions are shown to have energy spectra with the index of -(γ + 1)/2, coinciding with the one derived from the inverse problem solution by Brown, while being lower by 1/2 than the index of -γ/2 obtained from CE for electron flux. This leads to a decrease of the index of mean electron spectra from -(γ - 2.5) (CE for flux) to -(γ - 2.0) (CE for electron density). The similar method is applied to CE for electrons precipitating in electric field induced by the beam itself. For the first time, the electron energy spectra are calculated for both constant and variable electric fields by using CE for electron density. We derive electron DD for precipitating electrons (moving towards the photosphere, μ = +1) and `returning' electrons (moving towards the corona, μ = -1). The indices of DD energy spectra are reduced from -γ - 1 (CE for flux) to -γ (CE for electron density). While the index of mean electron spectra is increased by 0.5, from -γ + 0.5 (CE for flux) to -γ + 1(CE for electron density). Hard X-ray intensities are also calculated for relativistic cross-section for the updated differential spectra revealing closer resemblance to numerical Fokker-Planck (FP) solutions.

  11. Full formula for heavy quarkonium energy levels at next-to-next-to-next-to-leading order

    NASA Astrophysics Data System (ADS)

    Kiyo, Y.; Sumino, Y.

    2014-12-01

    We derive a full formula for the energy level of a heavy quarkonium state identified by the quantum numbers n, ℓ, s and j, up to O (αs5m) and O (αs5mlog ⁡αs) in perturbative QCD. The QCD Bethe logarithm is given in a one-parameter integral form. The rest of the formula is given as a combination of rational numbers, transcendental numbers (π, ζ (3), ζ (5)) and finite sums (besides the 3-loop constant abar3 of the static potential whose full analytic form is still unknown). A derivation of the formula is given.

  12. DEVELOPMENT OF TECHNOLOGIES AND ANALYTICAL CAPABILITIES FOR VISION 21 ENERGY PLANTS

    SciTech Connect

    Madhava Syamlal, Ph.D.

    2001-07-10

    The training of a new project team member was completed (Task 2.1). The Software Requirements Document was written (Task 2.3). It was determined that the CAPE-OPEN interfaces are sufficient for the communication between Fluent and V21 Controller (Task 2.4). The AspenPlus-Fluent prototype on allyl/triacetone alcohol production was further developed to assist the GUI and software design tasks. The prototype was also used to analyze the sensitivity of a process simulation result with respect to a parameter in a CFD model embedded in the process simulation. Thus the integration of process simulation and CFD provides additional process insights and enables the engineer to optimize overall process performance (e.g., product purity and yield) with respect to important CFD design and operation parameters (e.g., CSTR shaft speed). A top-level design of the V21 Controller was developed and discussed. A draft version of the Software Design Document was written (Task 2.5/2.6). A preliminary software development plan was outlined. At first the V21 Controller will be developed and tested in two parts--a part that communicates with Fluent and a part that communicates with Aspen Plus. Then the two parts will be combined and tested with the allyl/triacetone alcohol flow sheet simulation. Much progress was made in writing the code for the two parts (Task 2.7). A requirement for pre-configured models was identified and added to the software requirements document (Task 2.9). Alstom Power's INDVU code was ported to the PC platform and calibrated. Aspen Plus model of the RP&L unit was improved to reflect the latest information received on the unit. Thus the preparation for linking INDVU code with the Aspen Plus model of RP&L unit is complete (Task 2.14). A report describing Demo Case 1 was written and submitted to DOE for review and approval (Task 3.1). The first Advisory Board meeting was held at the Fluent Users Group Meeting on June 6th. At the Advisory Board meeting, the project was

  13. Fluence correction factors for graphite calorimetry in a low-energy clinical proton beam: I. Analytical and Monte Carlo simulations.

    PubMed

    Palmans, H; Al-Sulaiti, L; Andreo, P; Shipley, D; Lühr, A; Bassler, N; Martinkovič, J; Dobrovodský, J; Rossomme, S; Thomas, R A S; Kacperek, A

    2013-05-21

    The conversion of absorbed dose-to-graphite in a graphite phantom to absorbed dose-to-water in a water phantom is performed by water to graphite stopping power ratios. If, however, the charged particle fluence is not equal at equivalent depths in graphite and water, a fluence correction factor, kfl, is required as well. This is particularly relevant to the derivation of absorbed dose-to-water, the quantity of interest in radiotherapy, from a measurement of absorbed dose-to-graphite obtained with a graphite calorimeter. In this work, fluence correction factors for the conversion from dose-to-graphite in a graphite phantom to dose-to-water in a water phantom for 60 MeV mono-energetic protons were calculated using an analytical model and five different Monte Carlo codes (Geant4, FLUKA, MCNPX, SHIELD-HIT and McPTRAN.MEDIA). In general the fluence correction factors are found to be close to unity and the analytical and Monte Carlo codes give consistent values when considering the differences in secondary particle transport. When considering only protons the fluence correction factors are unity at the surface and increase with depth by 0.5% to 1.5% depending on the code. When the fluence of all charged particles is considered, the fluence correction factor is about 0.5% lower than unity at shallow depths predominantly due to the contributions from alpha particles and increases to values above unity near the Bragg peak. Fluence correction factors directly derived from the fluence distributions differential in energy at equivalent depths in water and graphite can be described by kfl = 0.9964 + 0.0024·zw-eq with a relative standard uncertainty of 0.2%. Fluence correction factors derived from a ratio of calculated doses at equivalent depths in water and graphite can be described by kfl = 0.9947 + 0.0024·zw-eq with a relative standard uncertainty of 0.3%. These results are of direct relevance to graphite calorimetry in low-energy protons but given that the fluence

  14. THE HIGH-ENERGY IMPULSIVE GROUND-LEVEL ENHANCEMENT

    SciTech Connect

    McCracken, K. G.; Moraal, H.; Shea, M. A.

    2012-12-20

    We have studied short-lived (21 minute average duration), highly anisotropic pulses of cosmic rays that constitute the first phase of 10 large ground-level enhancements (GLEs), and which extend to rigidities in the range 5-20 GV. We provide a set of constraints that must be met by any putative acceleration mechanism for this type of solar-energetic-particle (SEP) event. The pulses usually have very short rise-times (three to five minutes) at all rigidities, and exhibit the remarkable feature that the intensity drops precipitously by 50% to 70% from the maximum within another three to five minutes. Both the rising and falling phases exhibit velocity dispersion, which indicates that there are particles with rigidities in the range 1 < P (GV) < 3 in the beam, and the evidence is that there is little scattering en route from the Sun. We name these events the high-energy impulsive ground-level enhancement (HEI GLE). We argue that the time-dependence observed at Earth at {approx}5 GV is a close approximation to that of the SEP pulse injected into the open heliospheric magnetic field in the vicinity of the Sun. We conclude that the temporal characteristics of the HEI GLE impose nine constraints on any putative acceleration process. Two of the HEI GLEs are preceded by short-lived, fast-rising neutron and >90 MeV gamma-ray bursts, indicating that freshly accelerated SEPs had impinged on higher-density matter in the chromosphere prior to the departure of the SEP pulse for Earth. This study was based on an updated archive of the 71 GLEs in the historic record, which is now available for public use.

  15. Analytical solutions for benchmarking cold regions subsurface water flow and energy transport models: one-dimensional soil thaw with conduction and advection

    USGS Publications Warehouse

    Kurylyk, Barret L.; McKenzie, Jeffrey M; MacQuarrie, Kerry T. B.; Voss, Clifford I.

    2014-01-01

    Numerous cold regions water flow and energy transport models have emerged in recent years. Dissimilarities often exist in their mathematical formulations and/or numerical solution techniques, but few analytical solutions exist for benchmarking flow and energy transport models that include pore water phase change. This paper presents a detailed derivation of the Lunardini solution, an approximate analytical solution for predicting soil thawing subject to conduction, advection, and phase change. Fifteen thawing scenarios are examined by considering differences in porosity, surface temperature, Darcy velocity, and initial temperature. The accuracy of the Lunardini solution is shown to be proportional to the Stefan number. The analytical solution results obtained for soil thawing scenarios with water flow and advection are compared to those obtained from the finite element model SUTRA. Three problems, two involving the Lunardini solution and one involving the classic Neumann solution, are recommended as standard benchmarks for future model development and testing.

  16. An analytical method for the measurement of trace level acidic and basic AMC using liquid-free sample traps

    NASA Astrophysics Data System (ADS)

    Moulton, Tyler M.; Zaloga, Emily C.; Chase, Katherine M.; Lobert, Jürgen M.

    2014-04-01

    The measurement of parts-per-trillion (ppt) level acidic and basic airborne molecular contamination (AMC) is essential for process protection and yield control in semiconductor photo-lithography and adjacent applications. Real-time monitoring solutions are highly desired, as they provide instantaneous and continuous measurement. However, even the most advanced monitors cannot achieve detection limits in the low parts-per-trillion (ppt) range and many restrictions apply for the detection of acidic AMC. High cost of ownership is another disadvantage. Discontinuous sampling with sample traps is capable of achieving ppt-level measurement, but the currently accepted methods use sample traps filled with de-ionized water (impingers) to capture soluble acidic and basic AMC. Several inherent disadvantages of these methods result in inconsistent data and increased detection limits. Some proprietary solid state solutions have been reported, but involve complex preparation, have high background signals and require 24-72 hour sample duration, or they are protected trade secrets that are not available as an industry standard. To eliminate these disadvantages, we developed a liquid-free sample trap that allows parts-per-quadrillion level (ppq) measurement of acidic and basic AMC within one work shift, typically a 4-6 hour sample period. The traps can easily be manufactured and prepared in small lab operations, are sealed and protected from the outside and operator handling in the field, have months of shelf life and show high capture efficiencies while minimizing reactions and artifacts. Capacity results for the liquid-free base trap using ammonia (NH3) as a test gas yielded more than 200 ppb-h at 100% capture efficiency without any moisture (simulating sampling of CDA or N2) and 350 ppb-h at 40% RH. The capacity results for sulfur dioxide (SO2) were highly dependent on moisture content of the sample gas and yielded 5 ppb-h at 90% capture efficiency and 0% RH, but increased

  17. An analytical program for determination and confirmation of airborne levels of chemical agent in the event of a suspected release

    SciTech Connect

    Paul, D.G.; Jakubowski, E.M.

    1995-12-31

    The Monitoring Branch Laboratory of the US Army Operations Directorate, Chemical Support Division is uniquely outfitted to respond quickly when the need arises to identify and measure atmospheric contamination levels of military unique compounds. Samples collected with a vacuum pump on solid sorbent tubes are initially screened using gas chromatography (GC) and a sulfur/phosphorus specific detector to determine and quantify the presence or absence of contaminants. Positive samples from the first stage of testing are subjected to subsequent analysis with different detectors to confirm genuine positives and eliminate false positives. Subsequent testing provides information during follow-up and site remediation activities through screening of soil and other environmental samples. Monitoring Branch uses Depot Area Air Monitoring Systems (DAAMS) technology in which a sample is collected onto a solid sorbent tube, and subsequently analyzed through thermal desorption of the sample into a gas chromatograph equipped with a simultaneous dual Flame Photometric Detector (FPD) for sulfur and phosphorus detection. Confirmation is accomplished using the same solid sorbent/thermal desorption/GC instrumentation with Atomic Emission Detection to confirm through elemental analysis and Mass Spectrophotometric Detection for structural confirmation. Soil and other environmental samples such as building debris are extracted manually using an organic solvent and analyzed using DAAMS technology and the same variety of detectors.

  18. Economic evaluations of solar thermal energy systems using a levelized energy cost approach

    SciTech Connect

    Williams, T.A.; Dirks, J.A.

    1985-11-01

    This paper discusses a Levelized Energy Cost (LEC) approach to economic evaluations of solar thermal power plants. Levelized Energy Costs are life cycle costs that include a plant's capital cost, total operation and maintenance cost, taxes, interest, and return on investment. A LEC approach provides an economically correct treatment of these costs and allows an evaluation of alternative solar thermal power systems. In this paper, general economic principals relating to LEC calculations such as the time value of money, discount rate, net present value, and annualized cost are defined and explained. The use of LEC analyses in choosing between alternatives is discussed. Then the simplified approach for calculating an LEC using the standard economic assumptions for solar thermal applications is presented. Finally, a way to easily carry out the LEC calculation on a microcomputer is given.

  19. Improved sampling and analytical techniques for characterization of very-low-level radwaste materials from commercial nuclear power stations

    SciTech Connect

    Robertson, D.E.; Robinson, P.J.

    1989-11-01

    This paper summarizes the unique sampling methods that were utilized in a recently completed project sponsored by the Electric Power Research Institute (EPRI) to perform accurate and precise radiological characterizations of several very-low-level radwaste materials from commercial nuclear power stations. The waste types characterized during this project included dry active waste (DAW), oil, secondary-side ion exchange resin, and soil. Special precautions were taken to insure representative sampling of the DAW. This involved the initial direct, quantitative gamma spectrometric analyses of bulk quantities (208-liter drums) of DAW utilizing a specially constructed barrel scanner employing a collimated intrinsic germanium detector assembly. Subsamples of the DAW for destructive radiochemical analyses of the difficult-to-measure 10CF61 radionuclides were then selected which had the same isotopic composition (to within {+-}25%) as that measured for the entire drum of DAW. The techniques for accomplishing this sampling are described. Oil samples were collected from the top, middle and bottom sections of 208-liter drums for radiochemical analyses. These samples were composited to represent the entire drum of oil. The accuracy of this type of sampling was evaluated by comparisons with direct, quantitative assays of a number of the drums using the barrel scanning gamma-ray spectrometer. The accuracy of sampling drums of spent secondary-side ion exchange resin was evaluated by comparing the radionuclide contents of grab samples taken from the tops of the drums with direct assays performed with the barrel scanner. The results of these sampling evaluations indicated that the sampling methods used were generally adequate for providing a reasonably representative subsample from bulk quantities of DAW, oil, and resin. The study also identified a number of potential pitfalls, in sampling of these materials.

  20. Interacting Electrons in Parabolic Quantum Dots:. Energy Levels, Addition Energies, and Charge Distributions

    NASA Astrophysics Data System (ADS)

    Schreiber, Michael; Siewert, Jens; Vojta, Thomas

    We investigate the properties of interacting electrons in a parabolic confinement. To this end we numerically diagonalize the Hamiltonian using the Hartree-Fock based diagonalization method which is related to the configuration interaction approach. We study different types of interactions, Coulomb as well as short range. In addition to the ground state energy we calculate the spatial charge distribution and compare the results to those of the classical calculation. We find that a sufficiently strong screened Coulomb interaction produces energy level bunching for classical as well as for quantum-mechanical dots. Bunching in the quantum-mechanical system occurs due to an interplay of kinetic and interaction energy, moreover, it is observed well before reaching the limit of a Wigner crystal. It also turns out that the shell structure of classical and quantum mechanical spatial charge distributions is quite similar.

  1. Interacting Electrons in Parabolic Quantum Dots:. Energy Levels, Addition Energies, and Charge Distributions

    NASA Astrophysics Data System (ADS)

    Schreiber, Michael; Siewert, Jens; Vojta, Thomas

    2001-08-01

    We investigate the properties of interacting electrons in a parabolic confinement. To this end we numerically diagonalize the Hamiltonian using the Hartree-Fock based diagonalization method which is related to the configuration interaction approach. We study different types of interactions, Coulomb as well as short range. In addition to the ground state energy we calculate the spatial charge distribution and compare the results to those of the classical calculation. We find that a sufficiently strong screened Coulomb interaction produces energy level bunching for classical as well as for quantum-mechanical dots. Bunching in the quantum-mechanical system occurs due to an interplay of kinetic and interaction energy, moreover, it is observed well before reaching the limit of a Wigner crystal. It also turns out that the shell structure of classical and quantum mechanical spatial charge distributions is quite similar.

  2. Low-coverage surface diffusion in complex periodic energy landscapes. II. Analytical solution for systems with asymmetric hops

    NASA Astrophysics Data System (ADS)

    Gosálvez, Miguel A.; Otrokov, Mikhail M.; Ferrando, Nestor; Ryabishchenkova, Anastasia G.; Ayuela, Andres; Echenique, Pedro M.; Chulkov, Evgueni V.

    2016-05-01

    This is part II in a series of two papers that introduce a general expression for the tracer diffusivity in complex, periodic energy landscapes with M distinct hop rates in one-, two-, and three-dimensional diluted systems (low coverage, single-tracer limit). While Part I [Gosálvez et al., Phys. Rev. B 93, 075429 (2016), 10.1103/PhysRevB.93.075429] focuses on the analysis of diffusion in systems where the end sites of the hops are located symmetrically with respect to the hop origins (symmetric hops), as encountered in many ideal surfaces and bulk materials, this report (Part II) presents a more general approach to determining the tracer diffusivity in systems where the end sites can be located asymmetrically with respect to the hop origins (asymmetric hops), as observed in reconstructed and/or chemically modified surfaces and/or bulk materials. The obtained diffusivity formulas for numerous systems are validated against kinetic Monte Carlo simulations and previously reported analytical expressions based on the continuous-time random walk (CTRW) method. The proposed method corrects some of the CTRW formulas and provides new expressions for difficult cases that have not been solved earlier. This demonstrates the ability of the proposed formalism to describe tracer diffusion.

  3. Global analytical ab initio ground-state potential energy surface for the C((1)D)+H2 reactive system.

    PubMed

    Zhang, Chunfang; Fu, Mingkai; Shen, Zhitao; Ma, Haitao; Bian, Wensheng

    2014-06-21

    A new global ab initio potential energy surface (called ZMB-a) for the 1(1)A' state of the C((1)D)+H2 reactive system has been constructed. This is based upon ab initio calculations using the internally contracted multireference configuration interaction approach with the aug-cc-pVQZ basis set, performed at about 6300 symmetry unique geometries. Accurate analytical fits are generated using many-body expansions with the permutationally invariant polynomials, except that the fit of the deep well region is taken from our previous fit. The ZMB-a surface is unique in the accurate description of the regions around conical intersections (CIs) and of van der Waals (vdW) interactions. The CIs between the 1(1)A' and 2(1)A' states cause two kinds of barriers on the ZMB-a surface: one is in the linear H-CH dissociation direction with a barrier height of 9.07 kcal/mol, which is much higher than those on the surfaces reported before; the other is in the C((1)D) collinearly attacking H2 direction with a barrier height of 12.39 kcal/mol. The ZMB-a surface basically reproduces our ab initio calculations in the vdW interaction regions, and supports a linear C-HH vdW complex in the entrance channel, and two vdW complexes in the exit channel, at linear CH-H and HC-H geometries, respectively.

  4. An analytical framework for the design and comparative analysis of galloping energy harvesters under quasi-steady aerodynamics

    NASA Astrophysics Data System (ADS)

    Bibo, Amin; Daqaq, Mohammed F.

    2015-09-01

    This paper presents a generalized formulation, analysis, and optimization of energy harvesters subjected to galloping and base excitations. The harvester consists of a cantilever beam with a bluff body attached at the free end. A nondimensional lumped-parameter model which accounts for the combined loading and different electro-mechanical transduction mechanisms is presented. The aerodynamic loading is modeled using the quasi-steady assumption with polynomial approximation. A nonlinear analysis is carried out and an approximate analytical solution is obtained. A dimensional analysis is performed to identify the important parameters that affect the system's response. The analysis of the response is divided into two parts. The first treats a harvester subjected to only galloping excitations. It is shown that, for a given shape of the bluff body and under quasi-steady flow conditions, the harvester's dimensionless response can be described by a single universal curve irrespective to the geometric, mechanical, and electrical design parameters of the harvester. In the second part, a harvester under concurrent galloping and base excitations is analyzed. It is shown that, the total output power depends on three dimensionless loading parameters; wind speed, base excitation amplitude, and excitation frequency. The response curves of the harvester are generated in terms of the loading parameters. These curves can serve as a complete design guide for scaling and optimizing the performance of galloping-based harvesters.

  5. Myocardial signal density levels and beam-hardening artifact attenuation using dual-energy computed tomography.

    PubMed

    Rodriguez-Granillo, Gaston A; Carrascosa, Patricia; Cipriano, Silvina; de Zan, Macarena; Deviggiano, Alejandro; Capunay, Carlos; Cury, Ricardo C

    2015-01-01

    The assessment of myocardial perfusion using single-energy (SE) imaging is influenced by beam-hardening artifacts (BHA). We sought to explore the ability of dual-energy (DE) imaging to attenuate the presence of BHA. Myocardial signal density (SD) was evaluated in 2240 myocardial segments (112 for each energy level) and in 320 American Heart Association segments among the SE group. Compared to DE reconstructions at the best energy level, SE acquisitions showed no significant differences overall regarding myocardial SD or signal-to-noise ratio. The segments most commonly affected by BHA showed significantly lower myocardial SD at the lowest energy levels, progressively normalizing at higher energy levels.

  6. Utilization management affects health care practices at Walter Reed Army Medical Center: analytical methods applied to decrease length of stay and assign appropriate level of care.

    PubMed

    Phillips, J S; Hamm, C K; Pierce, J R; Kussman, M J

    1999-12-01

    The Department of Defense has embraced utilization management (UM) as an important tool to control and possibly decrease medical costs. Budgetary withholds have been taken by the Office of the Assistant Secretary of Defense (Health Affairs) to encourage the military services to implement UM programs. In response, Walter Reed Army Medical Center implemented a UM program along with other initiatives to effect changes in the delivery of inpatient care. This paper describes this UM program and other organizational initiatives, such as the introduction of new levels of care in an attempt to effect reductions in length of stay and unnecessary admissions. We demonstrate the use of a diversity of databases and analytical methods to quantify improved utilization and management of resources. The initiatives described significantly reduced hospital length of stay and inappropriate inpatient days. Without solid command and clinical leadership support and empowerment of the professional staffs, these significant changes and improvements could not have occurred.

  7. Analytical Versus Numerical Estimates of Water-Level Declines Caused by Pumping, and a Case Study of the Iao Aquifer, Maui, Hawaii

    USGS Publications Warehouse

    Oki, Delwyn S.; Meyer, William

    2001-01-01

    Comparisons were made between model-calculated water levels from a one-dimensional analytical model referred to as RAM (Robust Analytical Model) and those from numerical ground-water flow models using a sharp-interface model code. RAM incorporates the horizontal-flow assumption and the Ghyben-Herzberg relation to represent flow in a one-dimensional unconfined aquifer that contains a body of freshwater floating on denser saltwater. RAM does not account for the presence of a low-permeability coastal confining unit (caprock), which impedes the discharge of fresh ground water from the aquifer to the ocean, nor for the spatial distribution of ground-water withdrawals from wells, which is significant because water-level declines are greatest in the vicinity of withdrawal wells. Numerical ground-water flow models can readily account for discharge through a coastal confining unit and for the spatial distribution of ground-water withdrawals from wells. For a given aquifer hydraulic-conductivity value, recharge rate, and withdrawal rate, model-calculated steady-state water-level declines from RAM can be significantly less than those from numerical ground-water flow models. The differences between model-calculated water-level declines from RAM and those from numerical models are partly dependent on the hydraulic properties of the aquifer system and the spatial distribution of ground-water withdrawals from wells. RAM invariably predicts the greatest water-level declines at the inland extent of the aquifer where the freshwater body is thickest and the potential for saltwater intrusion is lowest. For cases in which a low-permeability confining unit overlies the aquifer near the coast, however, water-level declines calculated from numerical models may exceed those from RAM even at the inland extent of the aquifer. Since 1990, RAM has been used by the State of Hawaii Commission on Water Resource Management for establishing sustainable-yield values for the State?s aquifers. Data

  8. Energy transfer and energy level decay processes in Tm{sup 3+}-doped tellurite glass

    SciTech Connect

    Gomes, Laercio; Lousteau, Joris; Milanese, Daniel; Scarpignato, Gerardo C.; Jackson, Stuart D.

    2012-03-15

    The primary excited state decay and energy transfer processes in singly Tm{sup 3+}-doped TeO{sub 2}:ZnO:Bi{sub 2}O{sub 3}:GeO{sub 2} (TZBG) glass relating to the {sup 3}F{sub 4}{yields}{sup 3}H{sub 6}{approx}1.85 {mu}m laser transition have been investigated in detail using time-resolved fluorescence spectroscopy. Selective laser excitation of the {sup 3}H{sub 4} manifold at 794 nm, the {sup 3}H{sub 5} manifold at 1220 nm, and {sup 3}F{sub 4} manifold at 1760 nm has established that the {sup 3}H{sub 5} manifold is entirely quenched by multiphonon relaxation in tellurite glass. The luminescence from the {sup 3}H{sub 4} manifold with an emission peak at 1465 nm suffers strong suppression due to cross relaxation that populates the {sup 3}F{sub 4} level with a near quadratic dependence on the Tm{sup 3+} concentration. The {sup 3}F{sub 4} lifetime becomes longer as the Tm{sup 3+} concentration increases due to energy migration and decreases to 2.92 ms when [Tm{sup 3+}] = 4 mol. % as a result of quasi-resonant energy transfer to free OH{sup -} radicals present in the glass at concentrations between 1 x 10{sup 18} cm{sup -3} and 2 x 10{sup 18} cm{sup -3}. Judd-Ofelt theory in conjunction with absorption measurements were used to obtain the radiative lifetimes and branching ratios of the energy levels located below 25 000 cm{sup -1}. The spectroscopic parameters, the cross relaxation and Tm{sup 3+}({sup 3}F{sub 4}) {yields} OH{sup -} energy transfer rates were used in a numerical model for laser transitions emitting at 2335 nm and 1865 nm.

  9. Direct characterization of the energy level alignments and molecular components in an organic hetero-junction by integrated photoemission spectroscopy and reflection electron energy loss spectroscopy analysis.

    PubMed

    Yun, Dong-Jin; Shin, Weon-Ho; Bulliard, Xavier; Park, Jong Hwan; Kim, Seyun; Chung, Jae Gwan; Kim, Yongsu; Heo, Sung; Kim, Seong Heon

    2016-08-26

    A novel, direct method for the characterization of the energy level alignments at bulk-heterojunction (BHJ)/electrode interfaces on the basis of electronic spectroscopy measurements is proposed. The home-made in situ photoemission system is used to perform x-ray/ultraviolet photoemission spectroscopy (XPS/UPS), reflection electron energy loss spectroscopy (REELS) and inverse photoemission spectroscopy of organic-semiconductors (OSCs) deposited onto a Au substrate. Through this analysis system, we are able to obtain the electronic structures of a boron subphthalocyanine chloride:fullerene (SubPC:C60) BHJ and those of the separate OSC/electrode structures (SubPC/Au and C60/Au). Morphology and chemical composition analyses confirm that the original SubPC and C60 electronic structures remain unchanged in the electrodes prepared. Using this technique, we ascertain that the position and area of the nearest peak to the Fermi energy (EF = 0 eV) in the UPS (REELS) spectra of SubPC:C60 BHJ provide information on the highest occupied molecular orbital level (optical band gap) and combination ratio of the materials, respectively. Thus, extracting the adjusted spectrum from the corresponding SubPC:C60 BHJ UPS (REELS) spectrum reveals its electronic structure, equivalent to that of the C60 materials. This novel analytical approach allows complete energy-level determination for each combination ratio by separating its electronic structure information from the BHJ spectrum. PMID:27420635

  10. Direct characterization of the energy level alignments and molecular components in an organic hetero-junction by integrated photoemission spectroscopy and reflection electron energy loss spectroscopy analysis

    NASA Astrophysics Data System (ADS)

    Yun, Dong-Jin; Shin, Weon-Ho; Bulliard, Xavier; Park, Jong Hwan; Kim, Seyun; Chung, Jae Gwan; Kim, Yongsu; Heo, Sung; Kim, Seong Heon

    2016-08-01

    A novel, direct method for the characterization of the energy level alignments at bulk-heterojunction (BHJ)/electrode interfaces on the basis of electronic spectroscopy measurements is proposed. The home-made in situ photoemission system is used to perform x-ray/ultraviolet photoemission spectroscopy (XPS/UPS), reflection electron energy loss spectroscopy (REELS) and inverse photoemission spectroscopy of organic-semiconductors (OSCs) deposited onto a Au substrate. Through this analysis system, we are able to obtain the electronic structures of a boron subphthalocyanine chloride:fullerene (SubPC:C60) BHJ and those of the separate OSC/electrode structures (SubPC/Au and C60/Au). Morphology and chemical composition analyses confirm that the original SubPC and C60 electronic structures remain unchanged in the electrodes prepared. Using this technique, we ascertain that the position and area of the nearest peak to the Fermi energy (EF = 0 eV) in the UPS (REELS) spectra of SubPC:C60 BHJ provide information on the highest occupied molecular orbital level (optical band gap) and combination ratio of the materials, respectively. Thus, extracting the adjusted spectrum from the corresponding SubPC:C60 BHJ UPS (REELS) spectrum reveals its electronic structure, equivalent to that of the C60 materials. This novel analytical approach allows complete energy-level determination for each combination ratio by separating its electronic structure information from the BHJ spectrum.

  11. Spectra, energy levels, and energy transition of lanthanide complexes with cinnamic acid and its derivatives

    NASA Astrophysics Data System (ADS)

    Zhou, Kaining; Feng, Zhongshan; Shen, Jun; Wu, Bing; Luo, Xiaobing; Jiang, Sha; Li, Li; Zhou, Xianju

    2016-04-01

    High resolution spectra and luminescent lifetimes of 6 europium(III)-cinnamic acid complex {[Eu2L6(DMF)(H2O)]·nDMF·H2O}m (L = cinnamic acid I, 4-methyl-cinnamic acid II, 4-chloro-cinnamic acid III, 4-methoxy-cinnamic acid IV, 4-hydroxy-cinnamic acid V, 4-nitro-cinnamic acid VI; DMF = N, N-dimethylformamide, C3H7NO) were recorded from 8 K to room temperature. The energy levels of Eu3 + in these 6 complexes are obtained from the spectra analysis. It is found that the energy levels of the central Eu3 + ions are influenced by the nephelauxetic effect, while the triplet state of ligand is lowered by the p-π conjugation effect of the para-substituted functional groups. The best energy matching between the ligand triplet state and the central ion excited state is found in complex I. While the other complexes show poorer matching because the gap of 5D0 and triplet state contracts.

  12. Spectra, energy levels, and energy transition of lanthanide complexes with cinnamic acid and its derivatives.

    PubMed

    Zhou, Kaining; Feng, Zhongshan; Shen, Jun; Wu, Bing; Luo, Xiaobing; Jiang, Sha; Li, Li; Zhou, Xianju

    2016-04-01

    High resolution spectra and luminescent lifetimes of 6 europium(III)-cinnamic acid complex {[Eu2L6(DMF)(H2O)]·nDMF·H2O}m (L=cinnamic acid I, 4-methyl-cinnamic acid II, 4-chloro-cinnamic acid III, 4-methoxy-cinnamic acid IV, 4-hydroxy-cinnamic acid V, 4-nitro-cinnamic acid VI; DMF=N, N-dimethylformamide, C3H7NO) were recorded from 8 K to room temperature. The energy levels of Eu(3+) in these 6 complexes are obtained from the spectra analysis. It is found that the energy levels of the central Eu(3+) ions are influenced by the nephelauxetic effect, while the triplet state of ligand is lowered by the p-π conjugation effect of the para-substituted functional groups. The best energy matching between the ligand triplet state and the central ion excited state is found in complex I. While the other complexes show poorer matching because the gap of (5)D0 and triplet state contracts.

  13. Spectra, energy levels, and energy transition of lanthanide complexes with cinnamic acid and its derivatives.

    PubMed

    Zhou, Kaining; Feng, Zhongshan; Shen, Jun; Wu, Bing; Luo, Xiaobing; Jiang, Sha; Li, Li; Zhou, Xianju

    2016-04-01

    High resolution spectra and luminescent lifetimes of 6 europium(III)-cinnamic acid complex {[Eu2L6(DMF)(H2O)]·nDMF·H2O}m (L=cinnamic acid I, 4-methyl-cinnamic acid II, 4-chloro-cinnamic acid III, 4-methoxy-cinnamic acid IV, 4-hydroxy-cinnamic acid V, 4-nitro-cinnamic acid VI; DMF=N, N-dimethylformamide, C3H7NO) were recorded from 8 K to room temperature. The energy levels of Eu(3+) in these 6 complexes are obtained from the spectra analysis. It is found that the energy levels of the central Eu(3+) ions are influenced by the nephelauxetic effect, while the triplet state of ligand is lowered by the p-π conjugation effect of the para-substituted functional groups. The best energy matching between the ligand triplet state and the central ion excited state is found in complex I. While the other complexes show poorer matching because the gap of (5)D0 and triplet state contracts. PMID:26802538

  14. ARRA-Multi-Level Energy Storage and Controls for Large-Scale Wind Energy Integration

    SciTech Connect

    David Wenzhong Gao

    2012-09-30

    The Project Objective is to design innovative energy storage architecture and associated controls for high wind penetration to increase reliability and market acceptance of wind power. The project goals are to facilitate wind energy integration at different levels by design and control of suitable energy storage systems. The three levels of wind power system are: Balancing Control Center level, Wind Power Plant level, and Wind Power Generator level. Our scopes are to smooth the wind power fluctuation and also ensure adequate battery life. In the new hybrid energy storage system (HESS) design for wind power generation application, the boundary levels of the state of charge of the battery and that of the supercapacitor are used in the control strategy. In the controller, some logic gates are also used to control the operating time durations of the battery. The sizing method is based on the average fluctuation of wind profiles of a specific wind station. The calculated battery size is dependent on the size of the supercapacitor, state of charge of the supercapacitor and battery wear. To accommodate the wind power fluctuation, a hybrid energy storage system (HESS) consisting of battery energy system (BESS) and super-capacitor is adopted in this project. A probability-based power capacity specification approach for the BESS and super-capacitors is proposed. Through this method the capacities of BESS and super-capacitor are properly designed to combine the characteristics of high energy density of BESS and the characteristics of high power density of super-capacitor. It turns out that the super-capacitor within HESS deals with the high power fluctuations, which contributes to the extension of BESS lifetime, and the super-capacitor can handle the peaks in wind power fluctuations without the severe penalty of round trip losses associated with a BESS. The proposed approach has been verified based on the real wind data from an existing wind power plant in Iowa. An

  15. Hadron intensity and energy spectrum at 4380 m above level

    NASA Technical Reports Server (NTRS)

    Cananov, S. D.; Chadranyan, E. K.; Khizanishvili, L. A.; Ladaria, N. K.; Roinishvili, N. N.

    1985-01-01

    The flux value of hadrons with E (sup gamma) h or = 5 TeV, where E (sup gamma) h or = is the energy transferred into electromagnetic component is presented. It is shown that the energy spectrum slope beta of hadrons with E h or = 20 TeV is equal to 1.9.

  16. Highlands County Energy Education Activities--High School Level.

    ERIC Educational Resources Information Center

    Allen, Rodney F., Ed.

    Presented are five instructional units, developed by the Tri-County Teacher Education Center, for the purpose of educating secondary school students on Florida's unique energy problems. Unit one provides a series of value clarification and awareness activities as an introduction to energy. Unit two uses mathematics exercises to examine energy…

  17. Clean Energy Policy Analyses. Analysis of the Status and Impact of Clean Energy Policies at the Local Level

    SciTech Connect

    Busche, S.

    2010-12-01

    This report takes a broad look at the status of local clean energy policies in the United States to develop a better understanding of local clean energy policy development and the interaction between state and local policies. To date, the majority of clean energy policy research focuses on the state and federal levels. While there has been a substantial amount of research on local level climate change initiatives, this is one of the first analyses of clean energy policies separate from climate change initiatives. This report is one in a suite of reports analyzing clean energy and climate policy development at the local, state, and regional levels.

  18. Clean Energy Policy Analyses: Analysis of the Status and Impact of Clean Energy Policies at the Local Level

    SciTech Connect

    Busche, S.

    2010-12-01

    This report takes a broad look at the status of local clean energy policies in the United States to develop a better understanding of local clean energy policy development and the interaction between state and local policies. To date, the majority of clean energy policy research focuses on the state and federal levels. While there has been a substantial amount of research on local level climate change initiatives, this is one of the first analyses of clean energy policies separate from climate change initiatives. This report is one in a suite of reports analyzing clean energy and climate policy development at the local, state, and regional levels.

  19. New energy levels of atomic niobium by laser induced fluorescence spectroscopy in the near infrared

    NASA Astrophysics Data System (ADS)

    Öztürk, I. K.; Başar, Gö; Er, A.; Güzelçimen, F.; Başar, Gü; Kröger, S.

    2015-01-01

    Laser-induced fluorescence spectroscopy was applied in order to find new energy levels of the niobium atom. A continuous wave tuneable titanium-sapphire laser in the wavelength range from 750 to 865 nm and a hollow-cathode lamp were used. We discovered four energy levels of even parity, three lying levels below 19 000 cm-1 and one at much higher energy. Additionally hyperfine structure data of six levels of odd parity were determined.

  20. Global analytical ab initio ground-state potential energy surface for the C((1)D)+H2 reactive system.

    PubMed

    Zhang, Chunfang; Fu, Mingkai; Shen, Zhitao; Ma, Haitao; Bian, Wensheng

    2014-06-21

    A new global ab initio potential energy surface (called ZMB-a) for the 1(1)A' state of the C((1)D)+H2 reactive system has been constructed. This is based upon ab initio calculations using the internally contracted multireference configuration interaction approach with the aug-cc-pVQZ basis set, performed at about 6300 symmetry unique geometries. Accurate analytical fits are generated using many-body expansions with the permutationally invariant polynomials, except that the fit of the deep well region is taken from our previous fit. The ZMB-a surface is unique in the accurate description of the regions around conical intersections (CIs) and of van der Waals (vdW) interactions. The CIs between the 1(1)A' and 2(1)A' states cause two kinds of barriers on the ZMB-a surface: one is in the linear H-CH dissociation direction with a barrier height of 9.07 kcal/mol, which is much higher than those on the surfaces reported before; the other is in the C((1)D) collinearly attacking H2 direction with a barrier height of 12.39 kcal/mol. The ZMB-a surface basically reproduces our ab initio calculations in the vdW interaction regions, and supports a linear C-HH vdW complex in the entrance channel, and two vdW complexes in the exit channel, at linear CH-H and HC-H geometries, respectively. PMID:24952535

  1. City-Level Energy Decision Making. Data Use in Energy Planning, Implementation, and Evaluation in U.S. Cities

    SciTech Connect

    Aznar, Alexandra; Day, Megan; Doris, Elizabeth; Mathur, Shivani; Donohoo-Vallett, Paul

    2015-07-08

    The Cities-LEAP technical report, City-Level Energy Decision Making: Data Use in Energy Planning, Implementation, and Evaluation in U.S. Cities, explores how a sample of cities incorporates data into making energy-related decisions. This report provides the foundation for forthcoming components of the Cities-LEAP project that will help cities improve energy decision making by mapping specific city energy or climate policies and actions to measurable impacts and results.

  2. ORECCL-Oak Ridge energy crop county level database

    SciTech Connect

    Graham, R.L.; Allison, L.J.; Becker, D.A.

    1996-12-31

    A database on energy crop potential is being developed. This database will provide, for every county in the United States, information on the availability and cost of cropland and the yields, production costs and projected prices of energy crops. The database will be an EXCEL{copyright} spreadsheet that can be downloaded from an Internet site. The 35 variables in the database are described in the paper.

  3. Energy Levels and the de Broglie Relationship for High School Students

    ERIC Educational Resources Information Center

    Gianino, Concetto

    2008-01-01

    In this article, four examples of possible lessons on energy levels for high school are described: a particle in a box, a finite square well, the hydrogen atom and a harmonic oscillator. The energy levels are deduced through the use of the steady-state condition and the de Broglie relationship. In particular, the harmonic oscillator energy levels…

  4. Training courses on ''alternative energy technologies'' for middle level workers

    SciTech Connect

    Jagadeesh, A.

    1983-12-01

    The Government of India has given priority to energy in the Sixth Plan. The Department of Non-Conventional Sources of Energy under Government of India and State Units connected with Alternative Energy Sources are taking all possible steps to promote the cause and use of Alternative Energy Sources like Solar, Wind, Biogas etc.. Besides several private Engineering concerns like Central Electronics Ltd., Shahibabad; Solaren Technologz Pvt. Ltd., Bombay; Avanti Fastners Ltd., New Delhi; Jyoti Ltd., Baroda; Voltas Ltd., Bombay; Institute of Engineering and Rural Technology, Allahabad; ORP Ltd., Gazipur etc. are either manufacturing or marketing alternative energy sources products like Solar Cookers, Solar heating systems, Windmills, Windturbines etc.. Kahdi and Village Industries Commission is already involved in a big way in installing Biogas Plants throughout the Country. As the use of Alternative Energy Sources is on the increase, the needfor qualified technical personnel to undertake maintenance and repairs is necessary. There are hundreds of Polytechnic offering Diploma Courses in traditional disciplines like Electrical, Mechanical, Civil etc.. Also Industrial Training Institutes (ITIs) offer Certificate Courses in branches like Fitter, Welder, Draftsman etc..

  5. A Meta-Analytic Review of the Relationships Between the Five-Factor Model and DSM-IV-TR Personality Disorders: A Facet Level Analysis

    PubMed Central

    Samuel, Douglas B.; Widiger, Thomas A.

    2008-01-01

    Theory and research have suggested that the personality disorders contained within the American Psychiatric Association's Diagnostic and Statistical Manual of Mental Disorders (DSM-IV-TR) can be understood as maladaptive variants of the personality traits included within the five-factor model (FFM). The current meta-analysis of FFM personality disorder research both replicated and extended the 2004 work of Saulsman and Page (The five-factor model and personality disorder empirical literature: A meta-analytic review. Clinical Psychology Review, 23, 1055-1085) through a facet-level analysis that provides a more specific and nuanced description of each DSM-IV-TR personality disorder. The empirical FFM profiles generated for each personality disorder were generally congruent at the facet level with hypothesized FFM translations of the DSM-IV-TR personality disorders. However, notable exceptions to the hypotheses did occur and even some findings that were consistent with FFM theory could be said to be instrument specific. PMID:18708274

  6. A Semi-Analytical Method for Determining the Energy Release Rate of Cracks in Adhesively-Bonded Single-Lap Composite Joints

    NASA Technical Reports Server (NTRS)

    Yang, Charles; Sun, Wenjun; Tomblin, John S.; Smeltzer, Stanley S., III

    2007-01-01

    A semi-analytical method for determining the strain energy release rate due to a prescribed interface crack in an adhesively-bonded, single-lap composite joint subjected to axial tension is presented. The field equations in terms of displacements within the joint are formulated by using first-order shear deformable, laminated plate theory together with kinematic relations and force equilibrium conditions. The stress distributions for the adherends and adhesive are determined after the appropriate boundary and loading conditions are applied and the equations for the field displacements are solved. Based on the adhesive stress distributions, the forces at the crack tip are obtained and the strain energy release rate of the crack is determined by using the virtual crack closure technique (VCCT). Additionally, the test specimen geometry from both the ASTM D3165 and D1002 test standards are utilized during the derivation of the field equations in order to correlate analytical models with future test results. The system of second-order differential field equations is solved to provide the adherend and adhesive stress response using the symbolic computation tool, Maple 9. Finite element analyses using J-integral as well as VCCT were performed to verify the developed analytical model. The finite element analyses were conducted using the commercial finite element analysis software ABAQUS. The results determined using the analytical method correlated well with the results from the finite element analyses.

  7. Analytic representation of the proton-proton and proton-nucleus cross-sections and its application to the sea-level spectrum and charge ratio of muons

    NASA Technical Reports Server (NTRS)

    Badhwar, G. D.; Golden, R. L.; Stephens, S. A.

    1977-01-01

    We have calculated the sea-level differential muon momentum spectrum and their charge ratio from 1 GeV/c to 5000 GeV/c, using all of the available accelerator data. We find an excellent agreement between our calculation and the existing experimental data. We see no need, at present, to invoke any change either in the cosmic-ray chemical composition or in the nature of the hadron-nucleus interaction at hadron energies above 1500 GeV.

  8. How Does Energy Intake Influence the Levels of Certain Steroids?

    PubMed

    Rácz, Beáta; Dušková, Michaela; Jandíková, Hana; Hill, Martin; Vondra, Karel; Stárka, Luboslav

    2015-01-01

    The influence of steroid hormones on food intake is well described. However, there are only a few studies on the effect of food intake on steroid levels. The study involved eight non-smoker women (average age 29.48±2.99 years; average BMI 21.3±1.3 kg/m2); they did not use any kind of medication affecting steroidogenesis. We analysed the influence of four various stimuli on the levels of steroid hormones and melatonin. During their follicular phase of menstrual cycle, each woman had an oral glucose tolerance test (OGTT), intravenous glucose tolerance test (IVGTT), a standard breakfast and psyllium (a non-caloric fibre). Cortisol declined during each test, which is a physiological decline in the morning hours. In all tests (except of the application of the non-caloric fibre, psyllium), however, this decline was modified. After the standard breakfast there was an increase in cortisol at 40th minute. The OGTT and IVGTT tests led to a plateau in cortisol levels. Testosterone levels and those of other steroid hormones showed no relationships to tested stimulations. Oral and intravenous glucose have influenced physiological decline of melatonin levels. During the IVGTT test, melatonin levels started to increase at 20th minute, reaching a maximum at 40th minute. The OGTT test led to a delayed increase in melatonin levels, compared to IVGTT. Despite the fact that we performed the tests in the morning hours, when steroid hormone levels physiologically start to change due to their diurnal rhythm, we still found that food intake influences some of the hormone levels. PMID:26654802

  9. Cross sections for ionization of K, L and M shells of atoms by impact of electrons and positrons with energies up to 1 GeV: Analytical formulas

    SciTech Connect

    Bote, David; Salvat, Francesc Jablonski, Aleksander

    2009-11-15

    Analytical formulas are presented for the easy calculation of cross sections for ionization of K, L and M shells of neutral atoms by impact of electrons and positrons with kinetic energies up to 1 GeV. Each formula contains a number of parameters that are characteristic of the element, the active electron shell and the projectile particle. The values of these parameters were determined by fitting the cross section values in an extensive database that was calculated recently by means of a composite algorithm that combines the distorted-wave and plane-wave Born approximations. Tables of parameter values are given for all elements, from hydrogen (Z=1) to einsteinium (Z=99). The proposed analytical expressions yield ionization cross sections that agree with those in the numerical database to within about 1%, except for projectiles with near-threshold energies.

  10. Cross sections for ionization of K, L and M shells of atoms by impact of electrons and positrons with energies up to 1 GeV: Analytical formulas

    NASA Astrophysics Data System (ADS)

    Bote, David; Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

    2009-11-01

    Analytical formulas are presented for the easy calculation of cross sections for ionization of K, L and M shells of neutral atoms by impact of electrons and positrons with kinetic energies up to 1 GeV. Each formula contains a number of parameters that are characteristic of the element, the active electron shell and the projectile particle. The values of these parameters were determined by fitting the cross section values in an extensive database that was calculated recently by means of a composite algorithm that combines the distorted-wave and plane-wave Born approximations. Tables of parameter values are given for all elements, from hydrogen (Z=1) to einsteinium (Z=99). The proposed analytical expressions yield ionization cross sections that agree with those in the numerical database to within about 1%, except for projectiles with near-threshold energies.

  11. Energy Levels of the Nitrate Radical Below 2000 CM-1

    NASA Astrophysics Data System (ADS)

    Stanton, J. F.; Simmons, C. S.

    2012-06-01

    Highly sophisticated quantum chemistry techniques have been employed to build a three-state diabatic Hamiltonian for the nitrate radical (NO_3). Eigenvalues of this Hamiltonian (which includes effects beyond the Born-Oppenheimer approximation) are consistent with the known ``vibrational'' levels of NO_3 up to ca. 2100 cm-1 above the zero-point level; with a small empirical adjustment of the diabatic coupling strength, calculated levels are within 20 cm-1 of the measured level positions for those that have been observed experimentally. Of the eleven states with e' symmetry calculated below 2000 cm-1, nine of these have been observed either in the gas phase by Hirota and collaborators as well as Neumark and Johnston, or in frozen argon by Jacox. However, the Hamiltonian produces two levels that have not been seen experimentally: one calculated to lie at 1075 cm-1 (which is the third e' state, above ν_4 and 2ν_4) and another at 1640 cm-1 which is best assigned as one of the two e' sublevels of 4ν_4. A significant result is that the state predicted at 1075 cm-1 is not far enough above the predicted 2ν_4 level (777 cm-1 v. ca. 760 cm-1 from experiment) to be plausibly assigned as 3ν_4 (which is at 1155 cm-1: experimental position: 1173 cm-1), nor is its nodal structure consistent with such an idea. Rather, it is quite unambiguously the ν_3 level. Given the fidelity of the results generated by this model Hamiltonian as compared to experiment, it can safely be concluded that the prominent infrared band seen at 1492 cm-1 (corresponding to a calculated level at 1500 cm-1) is not ν_3, but rather a multiquantum state best viewed as a sublevel of the ν_3 + ν_4 combination.

  12. Analytical testing

    NASA Technical Reports Server (NTRS)

    Flannelly, W. G.; Fabunmi, J. A.; Nagy, E. J.

    1981-01-01

    Analytical methods for combining flight acceleration and strain data with shake test mobility data to predict the effects of structural changes on flight vibrations and strains are presented. This integration of structural dynamic analysis with flight performance is referred to as analytical testing. The objective of this methodology is to analytically estimate the results of flight testing contemplated structural changes with minimum flying and change trials. The category of changes to the aircraft includes mass, stiffness, absorbers, isolators, and active suppressors. Examples of applying the analytical testing methodology using flight test and shake test data measured on an AH-1G helicopter are included. The techniques and procedures for vibration testing and modal analysis are also described.

  13. A Quantum Model of Atoms (the Energy Levels of Atoms).

    ERIC Educational Resources Information Center

    Rafie, Francois

    2001-01-01

    Discusses the model for all atoms which was developed on the same basis as Bohr's model for the hydrogen atom. Calculates the radii and the energies of the orbits. Demonstrates how the model obeys the de Broglie's hypothesis that the moving electron exhibits both wave and particle properties. (Author/ASK)

  14. Orbital Energy Levels in Molecular Hydrogen. A Simple Approach.

    ERIC Educational Resources Information Center

    Willis, Christopher J.

    1988-01-01

    Described are the energetics involved in the formation of molecular hydrogen using concepts that should be familiar to students beginning the study of molecular orbital theory. Emphasized are experimental data on ionization energies. Included are two-electron atomic and molecular systems. (CW)

  15. Teaching Field Concept and Potential Energy at A-Level.

    ERIC Educational Resources Information Center

    Poon, C. H.

    1986-01-01

    Argues for a greater emphasis on the reality of fields in electronics and gravitation instruction. Advocates that the potential energy in a system be regarded as stored in the field rather than in the material bodies of the system. Provides a rationale and examples for this position. (ML)

  16. Decreased energy levels can cause and sustain obesity.

    PubMed

    Wlodek, Danuta; Gonzales, Michael

    2003-11-01

    Obesity has reached epidemic proportions and has become one of the major health problems in developed countries. Current theories consider obesity a result of overeating and sedentary life style and most efforts to treat or prevent weight gain concentrate on exercise and food intake. This approach does not improve the situation as may be seen from the steep increase in the prevalence of obesity. This encouraged us to reanalyse existing information and look for biochemical basis of obesity. Our approach was to ignore current theories and concentrate on experimental data which are described in scientific journals and are available from several databases. We developed and applied a Knowledge Discovery in Databases procedure to analyse metabolic data. We began with the contradictory information: in obesity, more calories are consumed than used up, suggesting that obese people should have excess energy. On the other side, obese people experience fatigue and decreased physical endurance that indicates diminished energy supply in the body. The result of our work is a chain of metabolic events leading to obesity. The crucial event is the inhibition of the TCA cycle at the step of aconitase. It disturbs energy metabolism and results in ATP deficiency with simultaneous fat accumulation. Further steps in obesity development are the consequences of diminished energy supply: inhibition of beta-oxidation, leptin resistance, increase in appetite and food intake and a decrease in physical activity. Thus, our theory shows that obesity does not have to be caused by overeating and sedentary life-style but may be the result of the "obese" change in metabolism which is forcing people to overeat and save energy to sustain metabolic functions of cells. This "obese" change is caused by environmental factors that activate chronic low-grade inflammatory process in the body linking obesity with the environment of developed countries. PMID:14559057

  17. Quantum mechanics on a Möbius ring: Energy levels, symmetry, optical transitions, and level splitting in a magnetic field

    NASA Astrophysics Data System (ADS)

    Li, Zehao; Ram-Mohan, L. R.

    2012-05-01

    We investigate the quantum mechanical energy levels of an electron constrained to motion on a nanoscale Möbius ring by solving the Schrödinger equation on the curved surface. The dimensions of the ring in terms of the lateral and transverse parameters {u,v} for the Möbius ring allow us to identify the quantum numbers for the levels by (nu,nv). We show that the energy levels can still be labeled using the quantum numbers of the cylindrical ring of the same dimensions. While the Hamiltonian has invariance under parity in parameter space, the rotational symmetry about any axis in configuration space is lost, so that the double degeneracy of energy levels for azimuthal quantum number nu≥1, that exists in cylindrical rings, is lifted by a small amount in the Möbius ring. The pattern of level splitting has been identified in terms of the number of twists σ to be 2nu=sσ where s is an integer. The scaling properties of the energy levels with respect to the dimensions of the ring are derived; using these properties, our numerical results which are given for a specific geometry can be extended to rings of other commensurate dimensions. The absence of rotational invariance for the Möbius ring manifests itself through the orbital angular momentum Lz not commuting with the Hamiltonian. Its expectation values are found to have nearly integral as well as half-integral values of ℏ, and its variances are small. The energy levels with half-integral azimuthal quantum numbers (nu) are also close to the approximate formula for the equivalent cylindrical ring, provided such half-integral quantum numbers are allowed for the cylindrical geometry. The Zeeman splitting of the energy levels in an external magnetic field is displayed, together with wave functions at a level anticrossing. The optical transitions between electronic states on the Möbius ring are obtained, and a table of oscillator strengths is provided. The results for energy levels for rings with multiple twists are

  18. On the energy dependence of the radial diffusion coefficient and spectra of inner radiation belt particles - Analytic solutions and comparison with numerical results

    NASA Technical Reports Server (NTRS)

    Westphalen, H.; Spjeldvik, W. N.

    1982-01-01

    A theoretical method by which the energy dependence of the radial diffusion coefficient may be deduced from spectral observations of the particle population at the inner edge of the earth's radiation belts is presented. This region has previously been analyzed with numerical techniques; in this report an analytical treatment that illustrates characteristic limiting cases in the L shell range where the time scale of Coulomb losses is substantially shorter than that of radial diffusion (L approximately 1-2) is given. It is demonstrated both analytically and numerically that the particle spectra there are shaped by the energy dependence of the radial diffusion coefficient regardless of the spectral shapes of the particle populations diffusing inward from the outer radiation zone, so that from observed spectra the energy dependence of the diffusion coefficient can be determined. To insure realistic simulations, inner zone data obtained from experiments on the DIAL, AZUR, and ESRO 2 spacecraft have been used as boundary conditions. Excellent agreement between analytic and numerical results is reported.

  19. Energy levels of isoelectronic impurities by large scale LDA calculations

    SciTech Connect

    Li, Jingbo; Wang, Lin-Wang

    2002-11-22

    Isoelectronic impurity states are localized states induced by stoichiometric single atom substitution in bulk semiconductor. Photoluminescence spectra indicate deep impurity levels of 0.5 to 0.9eV above the top of valence band for systems like: GaN:As, GaN:P, CdS:Te, ZnS:Te. Previous calculations based on small supercells seemingly confirmed these experimental results. However, the current ab initio calculations based on thousand atom supercells indicate that the impurity levels of the above systems are actually much shallower(0.04 to 0.23 eV), and these impurity levels should be compared with photoluminescence excitation spectra, not photoluminescence spectra.

  20. Atomic level spatial variations of energy states along graphene edges.

    PubMed

    Warner, Jamie H; Lin, Yung-Chang; He, Kuang; Koshino, Masanori; Suenaga, Kazu

    2014-11-12

    The local atomic bonding of carbon atoms around the edge of graphene is examined by aberration-corrected scanning transmission electron microscopy (STEM) combined with electron energy loss spectroscopy (EELS). High-resolution 2D maps of the EELS combined with atomic resolution annular dark field STEM images enables correlations between the carbon K-edge EELS and the atomic structure. We show that energy states of graphene edges vary across individual atoms along the edge according to their specific C-C bonding, as well as perpendicular to the edge. Unique spectroscopic peaks from the EELS are assigned to specific C atoms, which enables unambiguous spectroscopic fingerprint identification for the atomic structure of graphene edges with unprecedented detail.

  1. Final deactivation project report on the High Radiation Level Analytical Facility, Building 3019B at Oak Ridge National Laboratory, Oak Ridge, Tennessee

    SciTech Connect

    1997-09-01

    The purpose of this report is to document the condition of the High Radiation Level Analytical Facility (Building 3019B) at Oak Ridge National Laboratory (ORNL) after completion of deactivation activities. This report identifies the activities conducted to place the facility in a safe and environmentally sound condition prior to transfer to the Environmental Restoration EM-40 Program. This document provides a history and description of the facility prior to the commencement of deactivation activities and documents the condition of the building after completion of all deactivation activities. Turnover items, such as the Post-Deactivation Surveillance and Maintenance (S&M) Plan, remaining hazardous materials inventory, radiological controls, safeguards and security, quality assurance, facility operations, and supporting documentation provided in the Nuclear Material and Facility Stabilization (EM-60) Turnover package are discussed. Building 3019B will require access to perform required S&M activities to maintain the building safety envelope. Building 3019B was stabilized during deactivation so that when transferred to the EM-40 Program, only a minimal S&M effort would be required to maintain the building safety envelope. Other than the minimal S&M activities the building will be unoccupied and the exterior doors locked to prevent unauthorized access. The building will be entered only to perform the required S&M until decommissioning activities begin.

  2. Soap bubbles in analytical chemistry. Conductometric determination of sub-parts per million levels of sulfur dioxide with a soap bubble.

    PubMed

    Kanyanee, Tinakorn; Borst, Walter L; Jakmunee, Jaroon; Grudpan, Kate; Li, Jianzhong; Dasgupta, Purnendu K

    2006-04-15

    Soap bubbles provide a fascinating tool that is little used analytically. With a very low liquid volume to surface area ratio, a soap bubble can potentially provide a very useful interface for preconcentration where mass transfer to an interfacial surface is important. Here we use an automated system to create bubbles of uniform size and film thickness. We utilize purified Triton-X 100, a nonionic surfactant, to make soap bubbles. We use such bubbles as a gas-sampling interface. Incorporating hydrogen peroxide into the bubble provides a system where electrical conductance increases as the bubble is exposed to low concentrations of sulfur dioxide gas. We theoretically derive the conductance of a hollow conducting spherical thin film with spherical cap electrodes. We measure the film thickness by incorporating a dye in the bubble making solution and laser transmission photometry and find that it agrees well with the geometrically computed thickness. With the conductance of the bubble-making soap solution being measured by conventional methods, we show that the measured values of the bubble conductance with known bubble and electrode dimensions closely correspond to the theoretically computed value. Finally, we demonstrate that sub-ppm levels of SO(2) can readily be detected by the conductivity change of a hydrogen peroxide-doped soap bubble, measured in situ, when the gas flows around the bubble.

  3. Soap bubbles in analytical chemistry. Conductometric determination of sub-parts per million levels of sulfur dioxide with a soap bubble.

    PubMed

    Kanyanee, Tinakorn; Borst, Walter L; Jakmunee, Jaroon; Grudpan, Kate; Li, Jianzhong; Dasgupta, Purnendu K

    2006-04-15

    Soap bubbles provide a fascinating tool that is little used analytically. With a very low liquid volume to surface area ratio, a soap bubble can potentially provide a very useful interface for preconcentration where mass transfer to an interfacial surface is important. Here we use an automated system to create bubbles of uniform size and film thickness. We utilize purified Triton-X 100, a nonionic surfactant, to make soap bubbles. We use such bubbles as a gas-sampling interface. Incorporating hydrogen peroxide into the bubble provides a system where electrical conductance increases as the bubble is exposed to low concentrations of sulfur dioxide gas. We theoretically derive the conductance of a hollow conducting spherical thin film with spherical cap electrodes. We measure the film thickness by incorporating a dye in the bubble making solution and laser transmission photometry and find that it agrees well with the geometrically computed thickness. With the conductance of the bubble-making soap solution being measured by conventional methods, we show that the measured values of the bubble conductance with known bubble and electrode dimensions closely correspond to the theoretically computed value. Finally, we demonstrate that sub-ppm levels of SO(2) can readily be detected by the conductivity change of a hydrogen peroxide-doped soap bubble, measured in situ, when the gas flows around the bubble. PMID:16615794

  4. Changes in sample collection and analytical techniques and effects on retrospective comparability of low-level concentrations of trace elements in ground water

    USGS Publications Warehouse

    Ivahnenko, T.; Szabo, Z.; Gibs, J.

    2001-01-01

    Ground-water sampling techniques were modified to reduce random low-level contamination during collection of filtered water samples for determination of trace-element concentrations. The modified sampling techniques were first used in New Jersey by the US Geological Survey in 1994 along with inductively coupled plasma-mass spectrometry (ICP-MS) analysis to determine the concentrations of 18 trace elements at the one microgram-per-liter (??g/L) level in the oxic water of the unconfined sand and gravel Kirkwood-Cohansey aquifer system. The revised technique tested included a combination of the following: collection of samples (1) with flow rates of about 2L per minute, (2) through acid-washed single-use disposable tubing and (3) a single-use disposable 0.45-??m pore size capsule filter, (4) contained within portable glove boxes, (5) in a dedicated clean sampling van, (6) only after turbidity stabilized at values less than 2 nephelometric turbidity units (NTU), when possible. Quality-assurance data, obtained from equipment blanks and split samples, indicated that trace element concentrations, with the exception of iron, chromium, aluminum, and zinc, measured in the samples collected in 1994 were not subject to random contamination at 1??g/L.Results from samples collected in 1994 were compared to those from samples collected in 1991 from the same 12 PVC-cased observation wells using the available sampling and analytical techniques at that time. Concentrations of copper, lead, manganese and zinc were statistically significantly lower in samples collected in 1994 than in 1991. Sampling techniques used in 1994 likely provided trace-element data that represented concentrations in the aquifer with less bias than data from 1991 when samples were collected without the same degree of attention to sample handling. Copyright ?? 2001 .

  5. Extreme Scale Visual Analytics

    SciTech Connect

    Steed, Chad A; Potok, Thomas E; Pullum, Laura L; Ramanathan, Arvind; Shipman, Galen M; Thornton, Peter E; Potok, Thomas E

    2013-01-01

    Given the scale and complexity of today s data, visual analytics is rapidly becoming a necessity rather than an option for comprehensive exploratory analysis. In this paper, we provide an overview of three applications of visual analytics for addressing the challenges of analyzing climate, text streams, and biosurveilance data. These systems feature varying levels of interaction and high performance computing technology integration to permit exploratory analysis of large and complex data of global significance.

  6. Enzymatic versus inorganic oxygen reduction catalysts: comparison of the energy levels in a free-energy scheme.

    PubMed

    Kjaergaard, Christian H; Rossmeisl, Jan; Nørskov, Jens K

    2010-04-19

    In this paper, we present a method to directly compare the energy levels of intermediates in enzymatic and inorganic oxygen reduction catalysts. We initially describe how the energy levels of a Pt(111) catalyst, operating at pH = 0, are obtained. By a simple procedure, we then convert the energy levels of cytochrome c oxidase (CcO) models obtained at physiological pH = 7 to the energy levels at pH = 0, which allows for comparison. Furthermore, we illustrate how different bias voltages will affect the free-energy landscapes of the catalysts. This allows us to determine the so-called theoretical overpotential of each system, which is shown to be significantly lower for the enzymatic catalysts compared to the inorganic Pt(111) catalyst. Finally, we construct theoretical polarization curves for the CcO models, in order to illustrate the effect of the low overpotentials on turnover rates per site. PMID:20380458

  7. Effects of treatment in the levels of circulating cytokines and growth factors in cystic fibrosis and dialyzed patients by multi-analytical determination with a biochip array platform.

    PubMed

    Tirelli, Amedea Silvia; Colombo, Carla; Torresani, Erminio; Fortunato, Francesca; Biffi, Arianna; Cariani, Lisa; Daccò, Valeria; Carbone, Annalucia; Edefonti, Alberto; Paglialonga, Fabio; Conese, Massimo

    2013-06-01

    Chronic inflammatory diseases need non-invasive sensitive, reliable and predictive clinical biomarkers for diagnosis and monitoring therapy. Since inflammation is a complex phenomenon, simultaneous evaluation of different analytes in the same sample may help in defining this complexity and in developing specific anti-inflammatory intervention strategies. In this study, we used a biochip array system capable of measuring 12 cytokines and growth factors (IL-2, IL-4, IL-6, IL-8, IL-10, IL-1 α, IL-1 β, IFN-γ, TNF-α, MCP-1, VEGF, and EGF) in three groups: 97 control subjects; 24 cystic fibrosis (CF) patients before and during the antibiotic treatment (6 and 15days) for acute pulmonary exacerbation as well as 15days after the withdrawal of therapy; 22 children and young adults on chronic hemodialysis (HD) at the beginning and at the end of a standard HD session. CF patients in acute exacerbation displayed higher IL-2, IL-6, VEGF and MCP-1 levels than the control subjects. IL-6 significantly decreased during therapy (P<0.01) but not 15days after the withdrawal of therapy. IL-8 and EGF levels were significantly lower after 15days from the interruption of therapy (P<0.05 and P<0.01 respectively). Regression analysis showed that IL-4 and IL-6 correlated with the amelioration of the respiratory function during therapy. Patients on HD displayed higher IL-6 but lower IL-2, IL-4, IL-8, IFN-γ and EGF levels than control subjects. Serum levels of IL-8, IL-10 and IFN-γ were significantly higher at the end of the HD session (P<0.05 for all three). A biochip array allowed to define a pattern of cytokines/growth factors associated with an acute exacerbation in CF patients and IL-4 and IL-6 as predictors of response to therapy. In younger HD patients, we identified a biomarker pattern which is different from that of older patients. Finally, further studies are warranted to examine the role of these biomarkers in the pathogenesis of complications in HD patients. PMID:23608195

  8. Analytical Microscopy

    SciTech Connect

    Not Available

    2006-06-01

    In the Analytical Microscopy group, within the National Center for Photovoltaic's Measurements and Characterization Division, we combine two complementary areas of analytical microscopy--electron microscopy and proximal-probe techniques--and use a variety of state-of-the-art imaging and analytical tools. We also design and build custom instrumentation and develop novel techniques that provide unique capabilities for studying materials and devices. In our work, we collaborate with you to solve materials- and device-related R&D problems. This sheet summarizes the uses and features of four major tools: transmission electron microscopy, scanning electron microscopy, the dual-beam focused-ion-beam workstation, and scanning probe microscopy.

  9. Quantum Monte Carlo : not just for energy levels.

    SciTech Connect

    Nollett, K. M.; Physics

    2007-01-01

    Quantum Monte Carlo and realistic interactions can provide well-motivated vertices and overlaps for DWBA analyses of reactions. Given an interaction in vaccum, there are several computational approaches to nuclear systems, as you have been hearing: No-core shell model with Lee-Suzuki or Bloch-Horowitz for Hamiltonian Coupled clusters with G-matrix interaction Density functional theory, granted an energy functional derived from the interaction Quantum Monte Carlo - Variational Monte Carlo Green's function Monte Carlo. The last two work directly with a bare interaction and bare operators and describe the wave function without expanding in basis functions, so they have rather different sets of advantages and disadvantages from the others. Variational Monte Carlo (VMC) is built on a sophisticated Ansatz for the wave function, built on shell model like structure modified by operator correlations. Green's function Monte Carlo (GFMC) uses an operator method to project the true ground state out of a reasonable guess wave function.

  10. Radon and radon daughter levels in energy efficient housing.

    PubMed

    McGregor, R G; Walker, W B; Létourneau, E G

    1985-10-01

    Radon and radon daughter concentrations have been measured in 33 "energy-efficient" homes in a small subdivision in Kanata, Ontario. Integrated radon measurements were determined over three month periods for a year using solid state nuclear track detectors. Radon and radon daughter grab sample determinations were made during corresponding periods and confirm the distributions of the integrated radon measurements. Annual average individual home radon concentrations show an 8 fold concentration range between homes. This variability in radon concentrations is not reflected in the range of air exchange rates for the homes. A distinct seasonal variation is noted for the median values of the radon and radon daughter concentrations and the equilibrium factor F in the dwellings.

  11. Public Interest Energy Research (PIER) Program Development of a Computer-based Benchmarking and Analytical Tool. Benchmarking and Energy & Water Savings Tool in Dairy Plants (BEST-Dairy)

    SciTech Connect

    Xu, Tengfang; Flapper, Joris; Ke, Jing; Kramer, Klaas; Sathaye, Jayant

    2012-02-01

    The overall goal of the project is to develop a computer-based benchmarking and energy and water savings tool (BEST-Dairy) for use in the California dairy industry - including four dairy processes - cheese, fluid milk, butter, and milk powder. BEST-Dairy tool developed in this project provides three options for the user to benchmark each of the dairy product included in the tool, with each option differentiated based on specific detail level of process or plant, i.e., 1) plant level; 2) process-group level, and 3) process-step level. For each detail level, the tool accounts for differences in production and other variables affecting energy use in dairy processes. The dairy products include cheese, fluid milk, butter, milk powder, etc. The BEST-Dairy tool can be applied to a wide range of dairy facilities to provide energy and water savings estimates, which are based upon the comparisons with the best available reference cases that were established through reviewing information from international and national samples. We have performed and completed alpha- and beta-testing (field testing) of the BEST-Dairy tool, through which feedback from voluntary users in the U.S. dairy industry was gathered to validate and improve the tool's functionality. BEST-Dairy v1.2 was formally published in May 2011, and has been made available for free downloads from the internet (i.e., http://best-dairy.lbl.gov). A user's manual has been developed and published as the companion documentation for use with the BEST-Dairy tool. In addition, we also carried out technology transfer activities by engaging the dairy industry in the process of tool development and testing, including field testing, technical presentations, and technical assistance throughout the project. To date, users from more than ten countries in addition to those in the U.S. have downloaded the BEST-Dairy from the LBNL website. It is expected that the use of BEST-Dairy tool will advance understanding of energy and water

  12. 24 CFR 990.185 - Utilities expense level: Incentives for energy conservation/rate reduction.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... Calculating Formula Expenses § 990.185 Utilities expense level: Incentives for energy conservation/rate reduction. (a) General/consumption reduction. If a PHA undertakes energy conservation measures that are... for energy conservation/rate reduction. 990.185 Section 990.185 Housing and Urban...

  13. Quantifying the Level of Cross-State Renewable Energy Transactions (Presentation)

    SciTech Connect

    Heeter, J.; Beiter, P.; Flores, F.; Hurlbut, D.; Liu, C.

    2015-02-01

    This presentation and associated spreadsheet examine the level of cross-state renewable energy transactions. Most state renewable portfolio standard (RPS) policies allow for out-of-state renewable energy or renewable energy certificates to count towards compliance. This analysis focuses on compliance for 2012 and provides stakeholders with an understanding of the extent to which RPSs are being met.

  14. North Dakota Industrial Arts Teachers Handbook. Energy/Power Curriculum Guide, Level I.

    ERIC Educational Resources Information Center

    Mugan, Don

    This handbook provides teachers with support material to more fully implement the North Dakota Energy and Power Curriculum Guide, Level I. It first presents the body of knowledge for Energy/Power Technology as taken from the curriculum guide. The guide is then addressed unit by unit, topic by topic. These seven units are covered: Energy/Power…

  15. 24 CFR 990.185 - Utilities expense level: Incentives for energy conservation/rate reduction.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... for energy conservation/rate reduction. 990.185 Section 990.185 Housing and Urban Development... Calculating Formula Expenses § 990.185 Utilities expense level: Incentives for energy conservation/rate reduction. (a) General/consumption reduction. If a PHA undertakes energy conservation measures that...

  16. 24 CFR 990.185 - Utilities expense level: Incentives for energy conservation/rate reduction.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... for energy conservation/rate reduction. 990.185 Section 990.185 Housing and Urban Development... Calculating Formula Expenses § 990.185 Utilities expense level: Incentives for energy conservation/rate reduction. (a) General/consumption reduction. If a PHA undertakes energy conservation measures that...

  17. Analytic model for the spatial and spectral resolution of pixellated semiconducting detectors of high-energy photons

    SciTech Connect

    Kozorezov, A.G.; Wigmore, J.K.; Owens, A.; Hartog, R. den; Peacock, A.

    2005-04-01

    We report the development of a general analytic method for describing the responsivity and resolution for a pixellated semiconductor detector structure in terms of device and material properties. The method allows both drift and diffusive transport to be modelled, for which previously only Monte Carlo techniques have been available. We obtain a general solution, and show specific results for an array of square pixels, illustrating the device constraints required to optimize spatial and spectral resolution.

  18. Ab-inito calculation of energy level alignment and vacuum level shift at CuPc/C60 interfaces

    NASA Astrophysics Data System (ADS)

    Sai, Na; Zhu, Xiaoyang; Chelikowsky, James; Leung, Kevin

    2012-02-01

    The alignment of the donor and acceptor enegy levels is of crucial importance for organic photovotaic performance. We investigate the interfaical electronic structure and energy level alignment of copper phthalocyanine (CuPc)/fullerene (C60) using ab-inito density functional theory calculations including van der Waals interactions and hybrid density functionals. We show that energy level alignment critically depends on the standing-up and lying-down orientation of the CuPc molecules relative to C60 at the interface. We calculate the magnitude of the interface dipole at different molecular orientations and compare them to the vacuum level shift observed in photoemission spectroscopy. The validity of existing theoretical models which invoke charge transfer on this organic interface will be discussed in light of our predictions. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Deparment of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  19. Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

    NASA Technical Reports Server (NTRS)

    Liechty, Derek S.; Lewis, Mark

    2010-01-01

    A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

  20. ENERGY LEVELS AND SPECTRAL LINES OF SINGLY IONIZED MANGANESE (Mn II)

    SciTech Connect

    Kramida, Alexander; Sansonetti, Jean E.

    2013-04-01

    This compilation revises the previously recommended list of energy levels of singly ionized manganese (Mn II) and provides a comprehensive list of observed spectral lines and transition probabilities in this spectrum. The new level optimization takes into account critically assessed uncertainties of measured wavelengths and includes about a hundred high-precision wavelengths determined by laser spectroscopy and Fourier transform techniques. Uncertainties of 63% of energy levels and 74% of Ritz wavelengths are reduced by a factor of three on average.

  1. Energy level modification in lead sulfide quantum dot thin films through ligand exchange.

    PubMed

    Brown, Patrick R; Kim, Donghun; Lunt, Richard R; Zhao, Ni; Bawendi, Moungi G; Grossman, Jeffrey C; Bulović, Vladimir

    2014-06-24

    The electronic properties of colloidal quantum dots (QDs) are critically dependent on both QD size and surface chemistry. Modification of quantum confinement provides control of the QD bandgap, while ligand-induced surface dipoles present a hitherto underutilized means of control over the absolute energy levels of QDs within electronic devices. Here, we show that the energy levels of lead sulfide QDs, measured by ultraviolet photoelectron spectroscopy, shift by up to 0.9 eV between different chemical ligand treatments. The directions of these energy shifts match the results of atomistic density functional theory simulations and scale with the ligand dipole moment. Trends in the performance of photovoltaic devices employing ligand-modified QD films are consistent with the measured energy level shifts. These results identify surface-chemistry-mediated energy level shifts as a means of predictably controlling the electronic properties of colloidal QD films and as a versatile adjustable parameter in the performance optimization of QD optoelectronic devices.

  2. Analytical sedimentology

    SciTech Connect

    Lewis, D.W. . Dept. of Geology); McConchie, D.M. . Centre for Coastal Management)

    1994-01-01

    Both a self instruction manual and a cookbook'' guide to field and laboratory analytical procedures, this book provides an essential reference for non-specialists. With a minimum of mathematics and virtually no theory, it introduces practitioners to easy, inexpensive options for sample collection and preparation, data acquisition, analytic protocols, result interpretation and verification techniques. This step-by-step guide considers the advantages and limitations of different procedures, discusses safety and troubleshooting, and explains support skills like mapping, photography and report writing. It also offers managers, off-site engineers and others using sediments data a quick course in commissioning studies and making the most of the reports. This manual will answer the growing needs of practitioners in the field, either alone or accompanied by Practical Sedimentology, which surveys the science of sedimentology and provides a basic overview of the principles behind the applications.

  3. Energy Efficiency Policy in the United States: Overview of Trends at Different Levels of Government

    SciTech Connect

    Doris, E.; Cochran, J.; Vorum, M.

    2009-12-01

    This report catalogs by sector--buildings, transportation, industrial, and power--energy efficiency policies at the federal, state, and local levels, and identifies some prominent policy trends. Four key findings emerged from this report: 1) leadership on energy efficiency is necessary--and is found--at each level of government; 2) there is no widely accepted methodology for evaluating energy efficiency policies; 3) coordination among the three levels of government--and across sectors--is increasingly important, and there are opportunities to significantly improve policy performance through a unified strategy; and 4) there are efficiencies to be gained by informing policies in one sector with experience from others.

  4. Energy Efficiency Policy in the United States. Overview of Trends at Different Levels of Government

    SciTech Connect

    Doris, Elizabeth; Cochran, Jaquelin; Vorum, Martin

    2009-12-01

    This report catalogs by sector--buildings, transportation, industrial, and power--energy efficiency policies at the federal, state, and local levels, and identifies some prominent policy trends. Four key findings emerged from this report: 1) leadership on energy efficiency is necessary--and is found--at each level of government; 2) there is no widely accepted methodology for evaluating energy efficiency policies; 3) coordination among the three levels of government--and across sectors--is increasingly important, and there are opportunities to significantly improve policy performance through a unified strategy; and 4) there are efficiencies to be gained by informing policies in one sector with experience from others.

  5. Energy Level Alignment at Aqueous GaN and ZnO Interfaces

    NASA Astrophysics Data System (ADS)

    Hybertsen, Mark S.; Kharche, Neerav; Muckerman, James T.

    2014-03-01

    Electronic energy level alignment at semiconductor-electrolyte interfaces is fundamental to electrochemical activity. Motivated in particular by the search for new materials that can be more efficient for photocatalysis, we develop a first principles method to calculate this alignment at aqueous interfaces and demonstrate it for the specific case of non-polar GaN and ZnO interfaces with water. In the first step, density functional theory (DFT) based molecular dynamics is used to sample the physical interface structure and to evaluate the electrostatic potential step at the interface. In the second step, the GW approach is used to evaluate the reference electronic energy level separately in the bulk semiconductor (valence band edge energy) and in bulk water (the 1b1 energy level), relative to the internal electrostatic energy reference. Use of the GW approach naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. With this predicted interface alignment, specific redox levels in water, with potentials known relative to the 1b1 level, can then be compared to the semiconductor band edge positions. Our results will be discussed in the context of experiments in which photoexcited GaN and ZnO drive the hydrogen evolution reaction. Research carried out at Brookhaven National Laboratory under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.

  6. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

    NASA Astrophysics Data System (ADS)

    Bozkaya, Uǧur; Sherrill, C. David

    2016-05-01

    An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the "gradient terms": computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C10H22), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.

  7. NEW Fe I LEVEL ENERGIES AND LINE IDENTIFICATIONS FROM STELLAR SPECTRA

    SciTech Connect

    Peterson, Ruth C.; Kurucz, Robert L.

    2015-01-01

    The spectrum of the Fe I atom is critical to many areas of astrophysics and beyond. Measurements of the energies of its high-lying levels remain woefully incomplete, however, despite extensive laboratory and solar analysis. In this work, we use high-resolution archival absorption-line ultraviolet and optical spectra of stars whose warm temperatures favor moderate Fe I excitation. We derive the energy for a particular upper level in Kurucz's semiempirical calculations by adopting a trial value that yields the same wavelength for a given line predicted to be about as strong as that of a strong unidentified spectral line observed in the stellar spectra, then checking the new wavelengths of other strong predicted transitions that share the same upper level for coincidence with other strong observed unidentified lines. To date, this analysis has provided the upper energies of 66 Fe I levels. Many new energy levels are higher than those accessible to laboratory experiments; several exceed the Fe I ionization energy. These levels provide new identifications for over 2000 potentially detectable lines. Almost all of the new levels of odd parity include UV lines that were detected but unclassified in laboratory Fe I absorption spectra, providing an external check on the energy values. We motivate and present the procedure, provide the resulting new energy levels and their uncertainties, list all the potentially detectable UV and optical new Fe I line identifications and their gf values, point out new lines of astrophysical interest, and discuss the prospects for additional Fe I energy level determinations.

  8. Wind energy development in the United States: Can state-level policies promote efficient development of wind energy capacity?

    NASA Astrophysics Data System (ADS)

    Goldstein, Blair S.

    In the absence of strong U.S. federal renewable energy policies, state governments have taken the lead in passing legislation to promote wind energy. Studies have shown that many of these policies, including Renewable Portfolio Standards (RPS), have aided in the development of wind energy capacity nationwide. This paper seeks to analyze whether these state-level policies have led to an efficient development of U.S. wind energy. For the purposes of this paper, wind energy development is considered efficient if competitive markets enable wind capacity to be built in the most cost effective manner, allowing states to trade wind energy between high wind potential states and low wind potential states. This concept is operationalized by analyzing how state policies that incentivize the in-state development of wind energy impact where wind capacity is developed. A multivariate regression model examining wind capacity in the 48 contiguous United States that had some wind capacity between 1999 and 2008 found these in-state policies are associated with increased wind capacity, controlling for states' wind potential. The results suggest that state-level policies are distorting where wind is developed. These findings support the enactment of a more comprehensive federal energy policy, such as a national RPS, a cap-and-trade program, or a targeted federal transmission policy. These federal policies could spur national markets that would result in the more efficient development of U.S. wind energy.

  9. Berry{close_quote}s phase in the presence of a stochastically evolving environment: A geometric mechanism for energy-level broadening

    SciTech Connect

    Gaitan, F.

    1998-09-01

    The generic Berry phase scenario in which a two-level system is coupled to a second system whose dynamical coordinate is slowly varying is generalized to allow for stochastic evolution of the slow system. The stochastic behavior is produced by coupling the slow system to a heat reservoir, which is modeled by a bath of harmonic oscillators initially in equilibrium at temperature T, and whose spectral density has a bandwidth that is small compared to the energy-level spacing of the fast system. The well-known energy-level shifts produced by Berry{close_quote}s phase in the fast system, in conjunction with the stochastic motion of the slow system, leads to a broadening of the fast system energy levels. In the limit of strong damping and sufficiently low temperature, we determine the degree of level broadening analytically, and show that the slow system dynamics satisfies a Langevin equation in which Lorentz-like and electriclike forces appear as a consequence of geometrical effects. We also determine the average energy level shift produced in the fast system by this mechanism. {copyright} {ital 1998} {ital The American Physical Society}

  10. Extraction and Quantitation of FD&C Red Dye #40 from Beverages Containing Cranberry Juice: A College-Level Analytical Chemistry Experiment

    ERIC Educational Resources Information Center

    Rossi, Henry F., III; Rizzo, Jacqueline; Zimmerman, Devon C.; Usher, Karyn M.

    2012-01-01

    A chemical separation experiment can be an interesting addition to an introductory analytical chemistry laboratory course. We have developed an experiment to extract FD&C Red Dye #40 from beverages containing cranberry juice. After extraction, the dye is quantified using colorimetry. The experiment gives students hands-on experience in using solid…

  11. BACKGROUND CONTAMINATION BY COPLANAR POLYCHLORINATED BIPHENYLS (PCBS) IN TRACE LEVEL HIGH RESOLUTION GAS CHROMATOGRAPHY/HIGH RESOLUTION MASS SPECTROMETRY (HRGC/HRMS) ANALYTICAL PROCEDURES

    EPA Science Inventory

    The addition of the "dioxin-like" polychlorinated biphenyl (PCB) congeners to the assessment of risk associated with the 2,3,7,8-chlorine substituted dioxins and furans has dramatically increased the number of laboratories worldwide that are developing analytical procedures for t...

  12. A Review of Level 2 Parent-Report Instruments Used to Screen Children Aged 1.5-5 for Autism: A Meta-Analytic Update

    ERIC Educational Resources Information Center

    Hampton, Justin; Strand, Paul S.

    2015-01-01

    The present study utilized meta-analytic procedures to estimate the diagnostic validity of instruments used to screen young children, ages 1.5-5 years, for autism. Five scales met inclusion criteria, and data from 18 studies contributed the meta-analysis. Results revealed that 4 of 5 scales met criteria for "good" validity, including two…

  13. Impact behaviour of Napier/polyester composites under different energy levels

    NASA Astrophysics Data System (ADS)

    Fahmi, I.; Majid, M. S. Abdul; Afendi, M.; Haslan, M.; Helmi E., A.; M. Haameem J., A.

    2016-07-01

    The effects of different energy levels on the impact behaviour of Napier fibre/polyester reinforced composites were investigated. Napier fibre was extracted using traditional water retting process to be utilized as reinforcing materials in polyester composite laminates. 25% fibre loading composite laminates were prepared and impacted at three different energy levels; 2.5,5 and 7.5 J using an instrumented drop weight impact testing machine (IMATEK IM10). The outcomes show that peak force and contact time increase with increased impact load. The energy absorption was then calculated from the force displacement curve. The results indicated that the energy absorption decreases with increasing energy levels of the impact. Impacted specimens were observed visually for fragmentation fracture using an optical camera to identify the failure mechanisms. Fracture fragmentation pattern from permanent dent to perforation with radial and circumferential was observed.

  14. Scattering study of the Ne + NeH+(v0 = 0, j0 = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

    NASA Astrophysics Data System (ADS)

    Koner, Debasish; Barrios, Lizandra; González-Lezana, Tomás; Panda, Aditya N.

    2016-01-01

    Initial state selected dynamics of the Ne + NeH+(v0 = 0, j0 = 0) → NeH+ + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe]+ structure lying 0.72 eV below the Ne + NeH+ asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

  15. Scattering study of the Ne + NeH(+)(v0 = 0, j0 = 0) → NeH(+) + Ne reaction on an ab initio based analytical potential energy surface.

    PubMed

    Koner, Debasish; Barrios, Lizandra; González-Lezana, Tomás; Panda, Aditya N

    2016-01-21

    Initial state selected dynamics of the Ne + NeH(+)(v0 = 0, j0 = 0) → NeH(+) + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe](+) structure lying 0.72 eV below the Ne + NeH(+) asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction. PMID:26801030

  16. Effect of energy and protein levels on nutrient utilization and their requirements in growing Murrah buffaloes.

    PubMed

    Prusty, Sonali; Kundu, Shivlal Singh; Mondal, Goutam; Sontakke, Umesh; Sharma, Vijay Kumar

    2016-04-01

    To evaluate different levels of energy and protein for optimum growth of Murrah male buffalo calves, a growth trial (150 days) was conducted on 30 calves (body weight 202.5 ± 6.8 kg). Six diets were formulated to provide 90, 100 and 110% protein level and 90 and 110% energy level requirements for buffalo calves, derived from ICAR 2013 recommendations for buffaloes. The crude protein (CP) intake was increased with higher dietary CP, whereas no effect of energy levels or interaction between protein and energy was observed on CP intake. There were significant effects (P < 0.01) of the interaction between protein and energy (P < 0.05) on metabolizable energy (ME) intake. The digestibility of dry matter (DM), organic matter (OM) and non-fibrous carbohydrate (NFC) was higher (P < 0.0001) in high-energy groups compared to low-energy groups. The CP digestibility increased with the increased CP and ME of the rations. The absorbed N was improved linearly with an increased level of dietary CP, whereas the N retention was similar among all the groups distributed as per different energy or protein levels. The nutrient intake (protein or energy) per kg body weight (BW)(0.75) at various fortnight intervals was regressed linearly from the average daily gain (ADG) per kg BW(0.75). By setting the average daily gain at zero in the developed regression equation, a maintenance requirement was obtained, i.e. 133.1 kcal ME, 6.45 g CP and 3.95 g metabolizable protein (MP) per kg BW(0.75). Requirement for growth was 6.12 kcal ME, 0.46 g CP and 0.32 g MP per kg BW(0.75) per day. Metabolizable amino acid requirement was estimated from partitioning of MP intake and ADG. The ME requirements were lower, whereas the MP requirement of Murrah buffaloes was higher than ICAR (2013) recommendations. PMID:26970972

  17. Coulombic free energy of polymeric nucleic acid: low- and high-salt analytical approximations for the cylindrical Poisson-Boltzmann model.

    PubMed

    Shkel, Irina A

    2010-08-26

    An accurate analytical expression for the Coulombic free energy of DNA as a function of salt concentration ([salt]) is essential in applications to nucleic acid (NA) processes. The cylindrical model of DNA and the nonlinear Poisson-Boltzmann (NLPB) equation for ions in solution are among the simplest approaches capable of describing Coulombic interactions of NA and salt ions and of providing analytical expressions for thermodynamic quantities. Three approximations for Coulombic free energy G(u,infinity)(coul) of a polymeric nucleic acid are derived and compared with the numerical solution in a wide experimental range of 1:1 [salt] from 0.01 to 2 M. Two are obtained from the two asymptotic solutions of the cylindrical NLPB equation in the high-[salt] and low-[salt] limits: these are sufficient to determine G(u,infinity)(coul) of double-stranded (ds) DNA with 1% and of single-stranded (ss) DNA with 3% accuracy at any [salt]. The third approximation is experimentally motivated Taylor series up to the quadratic term in ln[salt] in the vicinity of the reference [salt] 0.15 M. This expression with three numerical coefficients (Coulombic free energy and its first and second derivatives at 0.15 M) predicts dependence of G(u,infinity)(coul) on [salt] within 2% of the numerical solution from 0.01 to 1 M for ss (a = 7 A, b = 3.4 A) and ds (a = 10 A, b = 1.7 A) DNA. Comparison of cylindrical free energy with that calculated for the all-atom structural model of linear B-DNA shows that the cylindrical model is completely sufficient above 0.01 M of 1:1 [salt]. The choice of two cylindrical parameters, the distance of closest approach of ion to cylinder axis (radius) a and the average axial charge separation b, is discussed in application to all-atom numerical calculations and analysis of experiment. Further development of analytical expression for Coulombic free energy with thermodynamic approaches accounting for ionic correlations and specific effects is suggested.

  18. Building Energy Use Modeling at the U.S. State Level Under Climate Change

    NASA Astrophysics Data System (ADS)

    Zhou, Y.; Eom, J.; Clarke, L.; Kyle, P.

    2012-12-01

    Climate change plays an important role in building energy use for heating and cooling. As global building energy use accounts for as much as about 32% of global final energy consumption in 2005, the impact of climate change on greenhouse gas emissions may also be significant. As long-term socioeconomic transformation and energy service expansion show large spatial heterogeneity, advanced understanding of climate impact on building energy use at the sub-national level will offer useful insights into regional energy system planning. In this study, we have developed a detailed building energy model with U.S. 50-state representation, embedded in an integrated assessment framework (Global Change Assessment Model). The climate change impact on heating and cooling demand is measured through estimating heating and cooling degree days (HDD/CDDs) derived from MIT Integrated Global System Model (IGSM) climate data and linking the estimates to the building energy model. Having the model calibrated against historical data at the U.S. state level, we estimated the building energy use in the 21st century at the U.S. state level and analyzed its spatial pattern. We have found that the total building energy use (heating and cooling) in U.S. states is over- or under-estimated without having climate feedback taken into account, and that the difference with and without climate feedback at the state level varies from -25% to 25% in reference scenario and -15% to 10% in climate mitigation scenario. The result not only confirms earlier finding that global warming leads to increased cooling and decreased heating energy use, it also indicates that climate change has a different impact on total building energy use at national and state level, exhibiting large spatial heterogeneity across states (Figure 1). The scale impact in building energy use modeling emphasizes the importance of developing a building energy model that represents socioeconomic development, energy service expansion, and

  19. Life cycle assessment as an analytical tool in strategic environmental assessment. Lessons learned from a case study on municipal energy planning in Sweden

    SciTech Connect

    Bjoerklund, Anna

    2012-01-15

    Life cycle assessment (LCA) is explored as an analytical tool in strategic environmental assessment (SEA), illustrated by case where a previously developed SEA process was applied to municipal energy planning in Sweden. The process integrated decision-making tools for scenario planning, public participation and environmental assessment. This article describes the use of LCA for environmental assessment in this context, with focus on methodology and practical experiences. While LCA provides a systematic framework for the environmental assessment and a wider systems perspective than what is required in SEA, LCA cannot address all aspects of environmental impact required, and therefore needs to be complemented by other tools. The integration of LCA with tools for public participation and scenario planning posed certain methodological challenges, but provided an innovative approach to designing the scope of the environmental assessment and defining and assessing alternatives. - Research highlights: Black-Right-Pointing-Pointer LCA was explored as analytical tool in an SEA process of municipal energy planning. Black-Right-Pointing-Pointer The process also integrated LCA with scenario planning and public participation. Black-Right-Pointing-Pointer Benefits of using LCA were a systematic framework and wider systems perspective. Black-Right-Pointing-Pointer Integration of tools required some methodological challenges to be solved. Black-Right-Pointing-Pointer This proved an innovative approach to define alternatives and scope of assessment.

  20. Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

    SciTech Connect

    Ndong, Mamadou; Lauvergnat, David; Nauts, André; Joubert-Doriol, Loïc; Gatti, Fabien; Meyer, Hans-Dieter

    2013-11-28

    We present new techniques for an automatic computation of the kinetic energy operator in analytical form. These techniques are based on the use of the polyspherical approach and are extended to take into account Cartesian coordinates as well. An automatic procedure is developed where analytical expressions are obtained by symbolic calculations. This procedure is a full generalization of the one presented in Ndong et al., [J. Chem. Phys. 136, 034107 (2012)]. The correctness of the new implementation is analyzed by comparison with results obtained from the TNUM program. We give several illustrations that could be useful for users of the code. In particular, we discuss some cyclic compounds which are important in photochemistry. Among others, we show that choosing a well-adapted parameterization and decomposition into subsystems can allow one to avoid singularities in the kinetic energy operator. We also discuss a relation between polyspherical and Z-matrix coordinates: this comparison could be helpful for building an interface between the new code and a quantum chemistry package.

  1. Chemical control over the energy-level alignment in a two-terminal junction

    NASA Astrophysics Data System (ADS)

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C. S. Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A.

    2016-07-01

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions.

  2. Chemical control over the energy-level alignment in a two-terminal junction.

    PubMed

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C S Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A

    2016-07-26

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions.

  3. Chemical control over the energy-level alignment in a two-terminal junction.

    PubMed

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C S Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A

    2016-01-01

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions. PMID:27456200

  4. Chemical control over the energy-level alignment in a two-terminal junction

    PubMed Central

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C. S. Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A.

    2016-01-01

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions. PMID:27456200

  5. Level sequence and splitting identification of closely spaced energy levels by angle-resolved analysis of fluorescence light

    NASA Astrophysics Data System (ADS)

    Wu, Z. W.; Volotka, A. V.; Surzhykov, A.; Dong, C. Z.; Fritzsche, S.

    2016-06-01

    The angular distribution and linear polarization of the fluorescence light following the resonant photoexcitation is investigated within the framework of density matrix and second-order perturbation theory. Emphasis has been placed on "signatures" for determining the level sequence and splitting of intermediate (partially) overlapping resonances, if analyzed as a function of photon energy of incident light. Detailed computations within the multiconfiguration Dirac-Fock method have been performed, especially for the 1 s22 s22 p63 s ,Ji=1 /2 +γ1→(1s22 s 2 p63 s ) 13 p3 /2,J =1 /2 ,3 /2 →1 s22 s22 p63 s ,Jf=1 /2 +γ2 photoexcitation and subsequent fluorescence emission of atomic sodium. A remarkably strong dependence of the angular distribution and linear polarization of the γ2 fluorescence emission is found upon the level sequence and splitting of the intermediate (1s22 s 2 p63 s ) 13 p3 /2,J =1 /2 ,3 /2 overlapping resonances owing to their finite lifetime (linewidth). We therefore suggest that accurate measurements of the angular distribution and linear polarization might help identify the sequence and small splittings of closely spaced energy levels, even if they cannot be spectroscopically resolved.

  6. Analytical toxicology.

    PubMed

    Flanagan, R J; Widdop, B; Ramsey, J D; Loveland, M

    1988-09-01

    1. Major advances in analytical toxicology followed the introduction of spectroscopic and chromatographic techniques in the 1940s and early 1950s and thin layer chromatography remains important together with some spectrophotometric and other tests. However, gas- and high performance-liquid chromatography together with a variety of immunoassay techniques are now widely used. 2. The scope and complexity of forensic and clinical toxicology continues to increase, although the compounds for which emergency analyses are needed to guide therapy are few. Exclusion of the presence of hypnotic drugs can be important in suspected 'brain death' cases. 3. Screening for drugs of abuse has assumed greater importance not only for the management of the habituated patient, but also in 'pre-employment' and 'employment' screening. The detection of illicit drug administration in sport is also an area of increasing importance. 4. In industrial toxicology, the range of compounds for which blood or urine measurements (so called 'biological monitoring') can indicate the degree of exposure is increasing. The monitoring of environmental contaminants (lead, chlorinated pesticides) in biological samples has also proved valuable. 5. In the near future a consensus as to the units of measurement to be used is urgently required and more emphasis will be placed on interpretation, especially as regards possible behavioural effects of drugs or other poisons. Despite many advances in analytical techniques there remains a need for reliable, simple tests to detect poisons for use in smaller hospital and other laboratories.

  7. Spectrum and energy levels of five-times ionized zirconium (Zr VI)

    NASA Astrophysics Data System (ADS)

    Reader, Joseph; Lindsay, Mark D.

    2016-02-01

    We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan et al (1985 Phys. Scr. 31 837) contained a significant number of incorrect energy levels. We have now classified ˜420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s24p5, 4s4p6, 4s24p44d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s24p45d are tentative. We determined Ritz-type wavelengths for ˜135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777 380 ± 300 cm-1 (96.38 ± 0.04 eV).

  8. Level-energy-dependent mean velocities of excited tungsten atoms sputtered by krypton-ion bombardment

    SciTech Connect

    Nogami, Keisuke; Sakai, Yasuhiro; Mineta, Shota; Kato, Daiji; Murakami, Izumi; Sakaue, Hiroyuki A.; Kenmotsu, Takahiro; Furuya, Kenji; Motohashi, Kenji

    2015-11-15

    Visible emission spectra were acquired from neutral atoms sputtered by 35–60 keV Kr{sup +} ions from a polycrystalline tungsten surface. Mean velocities of excited tungsten atoms in seven different 6p states were also obtained via the dependence of photon intensities on the distance from the surface. The average velocities parallel to the surface normal varied by factors of 2–4 for atoms in the different 6p energy levels. However, they were almost independent of the incident ion kinetic energy. The 6p-level energy dependence indicated that the velocities of the excited atoms were determined by inelastic processes that involve resonant charge exchange.

  9. Growth and energy budget of juvenile lenok Brachymystax lenok in relation to ration level

    NASA Astrophysics Data System (ADS)

    Liu, Yang; Li, Zhongjie; Zhang, Tanglin; Yuan, Jing; Mou, Zhenbo; Liu, Jiashou

    2015-03-01

    We evaluated the effect of ration level (RL) on the growth and energy budget of lenok Brachymystax lenok. Juvenile lenok (initial mean body weight 3.06±0.13 g) were fed for 21 d at five different ration levels: starvation, 2%, 3%, 4% bwd (body weight per day, based on initial mean values), and apparent satiation. Feed consumption, apparent digestibility, and growth were directly measured. Specific growth rates in terms of wet weight, dry weight, protein, and energy increased logarithmically with an increase in ration levels. The relationship between specific growth rate in terms of wet weight (SGRw, %/d) and RL (%) was characterized by a decelerating curve: SGRw=-1.417+3.166ln(RL+1). The apparent digestibility coefficients of energy exhibited a decreasing pattern with increasing ration level, and there was a significant difference among different RLs. Body composition was significantly affected by ration size. The relationship between feed efficiency rate in terms of energy (FERe) and RL was: FERe=-14.167+23.793RL-3.367(RL)2, and the maximum FERe was observed at a 3.53% ration. The maintenance requirement for energy of juvenile lenok was 105.39 kJ BW (kg)-0.80/d, the utilization efficiency of DE for growth was 0.496. The energy budget equation at satiation was: 100IE=29.03FE+5.78(ZE+UE)+39.56 HE+25.63 RE, where IE is feed energy, FE is fecal energy, ZE+UE is excretory energy, HE is heat production, and RE is recovered energy. Our results suggest that the most suitable feeding rate for juvenile lenok aquaculture for wet weight growth is 2.89% bwd, whereas for energy growth, the suggested rate is 3.53% bwd at this growth stage.

  10. Levelized Cost of Energy Analysis of Marine and Hydrokinetic Reference Models: Preprint

    SciTech Connect

    Jenne, D. S.; Yu, Y. H.; Neary, V.

    2015-04-24

    In 2010 the U.S. Department of Energy initiated the development of six marine energy converter reference models. The reference models are point designs of well-known marine energy converters. Each device was designed to operate in a specific marine resource, instead of a generic device that can be deployed at any location. This method allows each device to be used as a benchmark for future reference model to benchmark future devices. The six designs consist of three current energy converters and three wave energy converters. The reference model project has generated both technical and economic data sets that are available in the public domain. The methodology to calculate the levelized cost of energy for the reference model project and an overall comparison of the cost of energy from these six reference-model designs are presented in this paper.

  11. Starch levels on performance, milk composition and energy balance of lactating dairy cows.

    PubMed

    Carmo, Carolina Almeida; Batistel, Fernanda; de Souza, Jonas; Martinez, Junio Cesar; Correa, Paulo; Pedroso, Alexandre Mendonça; Santos, Flávio Augusto Portela

    2015-01-01

    The objective of this experiment was to evaluate the effects of starch levels in diets with the replacement of citrus pulp for corn on milk yield, milk composition, and energy balance of lactating dairy cows. Twenty-eight multiparous Holstein cows were used in seven 4 × 4 Latin squares conducted concurrently, and each experimental period consisted of 20 days (16 days for adaptation and 4 days for sampling). The experimental treatments comprised four starch levels: 15, 20, 25, and 30% in the diet. The dry matter intake increased linearly with increasing starch levels. The milk yield and 3.5% fat-corrected milk yield showed quadratic response to increasing starch levels. The milk protein content and milk total solids content responded linearly to increasing starch levels. The feed efficiency, milk lactose content, milk urea nitrogen, plasma urea nitrogen, and plasma glucose concentration were not affected by starch levels. The estimated net energy for lactation (NEL) intake increased linearly as the starch level was raised. Although the milk NEL output per kilogram of milk was not affected by starch, the milk NEL output daily responded quadratically to starch levels. In addition, the NEL in body weight gain also responded quadratically to increasing starch levels. The efficiency of energy use for milk yield and the NEL efficiency for production also responded quadratically to increasing starch levels. Diets for mid-lactating dairy cows producing around 30 kg/day of milk should be formulated to provide around 25% starch to optimize performance.

  12. 24 CFR 990.185 - Utilities expense level: Incentives for energy conservation/rate reduction.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... the utility allowances in accordance with provisions in 24 CFR part 965, subpart E. The new allowance... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false Utilities expense level: Incentives... Calculating Formula Expenses § 990.185 Utilities expense level: Incentives for energy...

  13. Ab initio ground-state potential energy function and vibration-rotation energy levels of imidogen, NH.

    PubMed

    Koput, Jacek

    2015-06-30

    The accurate ground-state potential energy function of imidogen, NH, has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to octuple-zeta quality. The importance of several effects, including electron correlation beyond the MR-ACPF level of approximation, the scalar relativistic, adiabatic, and nonadiabatic corrections were discussed. Along with the large one-particle basis set, all of these effects were found to be crucial to attain "spectroscopic" accuracy of the theoretical predictions of vibration-rotation energy levels of NH.

  14. Inversion Vibrational Energy Levels of AsH3 + Studied by Zero-Kinetic Photoelectron Spectroscopy

    NASA Astrophysics Data System (ADS)

    Mo, Yuxiang

    2016-06-01

    The rotational-resolved vibrational spectra of AsH3 + have been measured for the first time with vibrational energies up to 6000 wn above the ground state using zero-kinetic energy photoelectron spectroscopic method. The inversion vibrational energy levels (νb{2}) and the corresponding rotational constants for the νb{2} =0-16 have been determined. The tunneling splittings of the inversion vibration energy levels have been observed for the ground and the first excited vibrational states. The geometric parameters of AsH3 + as a function of inversion vibrational quantum states have been determined, indicating that the geometric structure of the cation changes from near planar structure to a pyramidal structure with more vibrational excitations. In addition to the experimental measurement, a two-dimensional theoretical calculation including the two symmetric vibrational modes was performed to determine the energy levels of the symmetric inversion and As-H stretching vibrations. The calculated vibrational energy levels are in good agreement with the experimental results. The first adiabatic ionization energy (IE) for AsH3 was also accurately determined. The result of this work will be compared with our published result on the PH3+.

  15. Probing Energy Levels of Large Array Quantum Dot Superlattice by Electronic Transport Measurement

    NASA Astrophysics Data System (ADS)

    Bisri, S. Z.; Degoli, E.; Spallanzani, N.; Krishnan, G.; Kooi, B.; Ghica, C.; Yarema, M.; Protesescu, L.; Heiss, W.; Kovalenko, M.; Pulci, O.; Ossicini, S.; Iwasa, Y.; Loi, M. A.

    2015-03-01

    Colloidal quantum dot superlattice (CQDS) emerges as new type of hybrid solids allowing easy fabrication of devices that exploits the quantum confinement properties of individual QD. This materials displays peculiar characters, making investigation of their transport properties nontrivial. Besides the bandgap variations, 0D nature of QD lead to the formation of discrete energy subbands. These subbands are crucial for multiple exciton generation (for efficient solar cell), thermoelectric material and multistate transistor. Full understanding of the CQDS energy level structure is vital to use them in complex devices. Here we show a powerful method to determine the CQDS electronic energy levels from their intrinsic charge transport characteristics. Via the use of ambipolar transistors with CQDS as active materials and gated using highly capacitive ionic liquid gating, Fermi energy can be largely tuned. It can access energy levels beyond QD's HOMO & LUMO. Ability to probe not only the bandgap, but also the discrete energy level from large assembly of QD at room temperature suggests the formation of energy minibands in this system.

  16. Wave energy level and geographic setting correlate with Florida beach water quality.

    PubMed

    Feng, Zhixuan; Reniers, Ad; Haus, Brian K; Solo-Gabriele, Helena M; Kelly, Elizabeth A

    2016-03-15

    Many recreational beaches suffer from elevated levels of microorganisms, resulting in beach advisories and closures due to lack of compliance with Environmental Protection Agency guidelines. We conducted the first statewide beach water quality assessment by analyzing decadal records of fecal indicator bacteria (enterococci and fecal coliform) levels at 262 Florida beaches. The objectives were to depict synoptic patterns of beach water quality exceedance along the entire Florida shoreline and to evaluate their relationships with wave condition and geographic location. Percent exceedances based on enterococci and fecal coliform were negatively correlated with both long-term mean wave energy and beach slope. Also, Gulf of Mexico beaches exceeded the thresholds significantly more than Atlantic Ocean ones, perhaps partially due to the lower wave energy. A possible linkage between wave energy level and water quality is beach sand, a pervasive nonpoint source that tends to harbor more bacteria in the low-wave-energy environment.

  17. Wave energy level and geographic setting correlate with Florida beach water quality.

    PubMed

    Feng, Zhixuan; Reniers, Ad; Haus, Brian K; Solo-Gabriele, Helena M; Kelly, Elizabeth A

    2016-03-15

    Many recreational beaches suffer from elevated levels of microorganisms, resulting in beach advisories and closures due to lack of compliance with Environmental Protection Agency guidelines. We conducted the first statewide beach water quality assessment by analyzing decadal records of fecal indicator bacteria (enterococci and fecal coliform) levels at 262 Florida beaches. The objectives were to depict synoptic patterns of beach water quality exceedance along the entire Florida shoreline and to evaluate their relationships with wave condition and geographic location. Percent exceedances based on enterococci and fecal coliform were negatively correlated with both long-term mean wave energy and beach slope. Also, Gulf of Mexico beaches exceeded the thresholds significantly more than Atlantic Ocean ones, perhaps partially due to the lower wave energy. A possible linkage between wave energy level and water quality is beach sand, a pervasive nonpoint source that tends to harbor more bacteria in the low-wave-energy environment. PMID:26892203

  18. FITPULS: a code for obtaining analytic fits to aggregate fission-product decay-energy spectra. [In FORTRAN

    SciTech Connect

    LaBauve, R.J.; George, D.C.; England, T.R.

    1980-03-01

    The operation and input to the FITPULS code, recently updated to utilize interactive graphics, are described. The code is designed to retrieve data from a library containing aggregate fine-group spectra (150 energy groups) from fission products, collapse the data to few groups (up to 25), and fit the resulting spectra along the cooling time axis with a linear combination of exponential functions. Also given in this report are useful results for aggregate gamma and beta spectra from the decay of fission products released from /sup 235/U irradiated with a pulse (10/sup -4/ s irradiation time) of thermal neutrons. These fits are given in 22 energy groups that are the first 22 groups of the LASL 25-group decay-energy group structure, and the data are expressed both as MeV per fission second and particles per fission second; these pulse functions are readily folded into finite fission histories. 65 figures, 11 tables.

  19. Energy levels and transition probabilities in doubly-ionized erbium (Er III).

    NASA Astrophysics Data System (ADS)

    Wyart, J.-F.; Blaise, J.; Bidelman, W. P.; Cowley, C. R.

    1997-11-01

    The spectrum of Er III reported by Becher (1966) was reanalysed with the support of new predictions of energies and transition probabilities. The number of energy levels was increased from 45 to 115, including two levels of 4f117s and the levels 3F3, 3F2 and 1G4 of the ground configuration 4f12. All 470 classified lines are reported with transition probabilities for most of them. Several of these lines had not yet been attributed to Er III in the spectrum of the star HR 465.

  20. Energy levels of odd-even nuclei using broken pair model

    NASA Astrophysics Data System (ADS)

    Hamammu, I. M.; Haq, S.; Eldahomi, J. M.

    2012-09-01

    A method to calculate energy levels and wave functions of odd-even nuclei, in the frame work of the broken pair model have been developed. The accuracy of the model has been tested by comparing the shell model results of limiting cases in which the broken pair model exactly coincides with the shell model, where there are two-proton/neutron + one-neutron/proton in the valence levels. The model is then applied to calculate the energy levels of some nuclei in the Zirconium region. The model results compare reasonably well with the shell model as well as with the experimental data.

  1. Competing on talent analytics.

    PubMed

    Davenport, Thomas H; Harris, Jeanne; Shapiro, Jeremy

    2010-10-01

    Do investments in your employees actually affect workforce performance? Who are your top performers? How can you empower and motivate other employees to excel? Leading-edge companies such as Google, Best Buy, Procter & Gamble, and Sysco use sophisticated data-collection technology and analysis to answer these questions, leveraging a range of analytics to improve the way they attract and retain talent, connect their employee data to business performance, differentiate themselves from competitors, and more. The authors present the six key ways in which companies track, analyze, and use data about their people-ranging from a simple baseline of metrics to monitor the organization's overall health to custom modeling for predicting future head count depending on various "what if" scenarios. They go on to show that companies competing on talent analytics manage data and technology at an enterprise level, support what analytical leaders do, choose realistic targets for analysis, and hire analysts with strong interpersonal skills as well as broad expertise.

  2. Zone Level Occupant-Responsive Building Energy Systems at the GSA

    SciTech Connect

    Robinson, Alastair

    2014-03-01

    The General Services Administration (GSA) partnered with the U.S. Department of Energy (DOE) to develop and implement building energy system retrofits, aiming to reduce energy consumption of at least two building systems by a total of 30 percent or more, as part of DOE’s Commercial Building Partnership (CBP) Program. Lawrence Berkeley National Laboratory (LBNL) provided technical expertise in support of this DOE program, working with the GSA and a team of consultants. This case study reports expected energy savings from appropriate energy efficient design and operations modifications to lighting and heating, ventilating and air conditioning (HVAC) systems at the selected study sites. These retrofits comprised installation of new lighting systems with dimming capability and occupancy-sensor control at the individual light fixture level, and utilized lighting system occupancy sensor signals to continually readjust zone-level ventilation airflow according to the number of people present, down to minimum rates when vacant.

  3. Building America Residential System Research Results: Achieving 30% Whole House Energy Savings Level in Cold Climates

    SciTech Connect

    Building Industry Research Alliance; Building Science Consortium; Consortium for Advanced Residential Buildings; Florida Solar Energy Center; IBACOS; National Renewable Energy Laboratory

    2006-08-01

    The Building America program conducts the system research required to reduce risks associated with the design and construction of homes that use an average of 30% to 90% less total energy for all residential energy uses than the Building America Research Benchmark, including research on homes that will use zero net energy on annual basis. To measure the program's progress, annual research milestones have been established for five major climate regions in the United States. The system research activities required to reach each milestone take from 3 to 5 years to complete and include research in individual test houses, studies in pre-production prototypes, and research studies with lead builders that provide early examples that the specified energy savings level can be successfully achieved on a production basis. This report summarizes research results for the 30% energy savings level and demonstrates that lead builders can successfully provide 30% homes in Cold Climates on a cost-neutral basis.

  4. Examining student ideas about energy measurements on quantum states across undergraduate and graduate levels

    NASA Astrophysics Data System (ADS)

    Passante, Gina; Emigh, Paul J.; Shaffer, Peter S.

    2015-12-01

    [This paper is part of the Focused Collection on Upper Division Physics Courses.] Energy measurements play a fundamental role in the theory of quantum mechanics, yet there is evidence that the underlying concepts are difficult for many students, even after all undergraduate instruction. We present results from an investigation into student ability to determine the possible energies that can be measured for a given wave function and Hamiltonian, to determine the probabilities of each energy measurement and how they depend on time, and to recognize how a measurement of energy affects the state. By analyzing student responses to open-ended questions, we identify five broad, interrelated sets of conceptual and reasoning difficulties related to energy measurements. Data are drawn from sophomore-, junior-, and graduate-level quantum mechanics courses. Particular attention is paid to incorrect ideas that persist across all levels.

  5. Low Levels of Energy Expenditure in Childhood Cancer Survivors: Implications for Obesity Prevention.

    PubMed

    Zhang, Fang Fang; Roberts, Susan B; Parsons, Susan K; Must, Aviva; Kelly, Michael J; Wong, William W; Saltzman, Edward

    2015-04-01

    Childhood cancer survivors are at an increased risk of obesity but causes for this elevated risk are uncertain. We evaluated total energy expenditure in childhood cancer survivors using the doubly labeled water method in a cross-sectional study of 17 survivors of pediatric leukemia or lymphoma (median age, 11.5 y). Mean total energy expenditure was 2073 kcal/d, which was nearly 500 kcal/d lower than estimated energy requirements with recommended levels of physical activity. This energy gap is likely to contribute to the risk of obesity in this population and future trials are needed to assess implications and potential treatment strategies.

  6. Strategies for reconciling environmental goals, productivity improvement, and increased energy efficiency in the industrial sector: Analytic framework

    SciTech Connect

    Boyd, G.A.

    1995-06-01

    The project is motivated by recommendations that were made by industry in a number of different forums: the Industry Workshop of the White House Conference on Climate Change, and more recently, industry consultations for EPAct Section 131(c) and Section 160(b). These recommendations were related to reconciling conflicts in environmental goals, productivity improvements and increased energy efficiency in the industrial sector.

  7. First-Principles Approach to Energy Level Alignment at Aqueous Semiconductor Interfaces

    NASA Astrophysics Data System (ADS)

    Hybertsen, Mark

    2015-03-01

    We have developed a first principles method to calculate the energy level alignment between semiconductor band edges and reference energy levels at aqueous interfaces. This alignment is fundamental to understand the electrochemical characteristics of any semiconductor electrode in general and the potential for photocatalytic activity in particular. For example, in the search for new photo-catalytic materials, viable candidates must demonstrate both efficient absorption of the solar spectrum and an appropriate alignment of the band edge levels in the semiconductor to the redox levels for the target reactions. In our approach, the interface-specific contribution to the electrostatic step across the interface is evaluated using density functional theory (DFT) based molecular dynamics to sample the physical interface structure and the corresponding change in the electrostatic potential at the interface. The reference electronic levels in the semiconductor and in the water are calculated using the GW approach, which naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. Taken together, our calculations provide the alignment of the semiconductor valence band edge to the centroid of the highest occupied 1b1 level in water. The known relationship of the 1b1 level to the normal hydrogen electrode completes the connection to electrochemical levels. We discuss specific results for GaN, ZnO, and TiO2. The effect of interface structural motifs, such as different degrees of water dissociation, and of dynamical characteristics, will be presented together with available experimental data. Work supported by the US Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-98CH10886.

  8. Analytic ICF Hohlraum Energetics

    SciTech Connect

    Rosen, M D; Hammer, J

    2003-08-27

    We apply recent analytic solutions to the radiation diffusion equation to problems of interest for ICF hohlraums. The solutions provide quantitative values for absorbed energy which are of use for generating a desired radiation temperature vs. time within the hohlraum. Comparison of supersonic and subsonic solutions (heat front velocity faster or slower, respectively, than the speed of sound in the x-ray heated material) suggests that there may be some advantage in using high Z metallic foams as hohlraum wall material to reduce hydrodynamic losses, and hence, net absorbed energy by the walls. Analytic and numerical calculations suggest that the loss per unit area might be reduced {approx} 20% through use of foam hohlraum walls. Reduced hydrodynamic motion of the wall material may also reduce symmetry swings, as found for heavy ion targets.

  9. Developing Energy Literacy in US Middle-Level Students Using the Geospatial Curriculum Approach

    NASA Astrophysics Data System (ADS)

    Bodzin, Alec M.; Fu, Qiong; Peffer, Tamara E.; Kulo, Violet

    2013-06-01

    This quantitative study examined the effectiveness of a geospatial curriculum approach to promote energy literacy in an urban school district and examined factors that may account for energy content knowledge achievement. An energy literacy measure was administered to 1,044 eighth-grade students (ages 13-15) in an urban school district in Pennsylvania, USA. One group of students received instruction with a geospatial curriculum approach (geospatial technologies (GT)) and another group of students received 'business as usual' (BAU) curriculum instruction. For the GT students, findings revealed statistically significant gains from pretest to posttest (p < 0.001) on knowledge of energy resource acquisition, energy generation, storage and transport, and energy consumption and conservation. The GT students had year-end energy content knowledge scores significantly higher than those who learned with the BAU curriculum (p < 0.001; effect size being large). A multiple regression found that prior energy content knowledge was the only significant predictor to the year-end energy content knowledge achievement for the GT students (p < 0.001). The findings support that the implementation of a geospatial curriculum approach that employs learning activities that focus on the spatial nature of energy resources can improve the energy literacy of urban middle-level education students.

  10. Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2.

    PubMed

    Koput, Jacek

    2016-10-01

    The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3  = 16 state.

  11. Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2.

    PubMed

    Koput, Jacek

    2016-10-01

    The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3  = 16 state. PMID:27481562

  12. Analytical dual-energy microtomography: A new method for obtaining three-dimensional mineral phase images and its application to Hayabusa samples

    NASA Astrophysics Data System (ADS)

    Tsuchiyama, A.; Nakano, T.; Uesugi, K.; Uesugi, M.; Takeuchi, A.; Suzuki, Y.; Noguchi, R.; Matsumoto, T.; Matsuno, J.; Nagano, T.; Imai, Y.; Nakamura, T.; Ogami, T.; Noguchi, T.; Abe, M.; Yada, T.; Fujimura, A.

    2013-09-01

    We developed a novel technique called "analytical dual-energy microtomography" that uses the linear attenuation coefficients (LACs) of minerals at two different X-ray energies to nondestructively obtain three-dimensional (3D) images of mineral distribution in materials such as rock specimens. The two energies are above and below the absorption edge energy of an abundant element, which we call the "index element". The chemical compositions of minerals forming solid solution series can also be measured. The optimal size of a sample is of the order of the inverse of the LAC values at the X-ray energies used. We used synchrotron-based microtomography with an effective spatial resolution of >200 nm to apply this method to small particles (30-180 μm) collected from the surface of asteroid 25143 Itokawa by the Hayabusa mission of the Japan Aerospace Exploration Agency (JAXA). A 3D distribution of the minerals was successively obtained by imaging the samples at X-ray energies of 7 and 8 keV, using Fe as the index element (the K-absorption edge of Fe is 7.11 keV). The optimal sample size in this case is of the order of 50 μm. The chemical compositions of the minerals, including the Fe/Mg ratios of ferromagnesian minerals and the Na/Ca ratios of plagioclase, were measured. This new method is potentially applicable to other small samples such as cosmic dust, lunar regolith, cometary dust (recovered by the Stardust mission of the National Aeronautics and Space Administration [NASA]), and samples from extraterrestrial bodies (those from future sample return missions such as the JAXA Hayabusa2 mission and the NASA OSIRIS-REx mission), although limitations exist for unequilibrated samples. Further, this technique is generally suited for studying materials in multicomponent systems with multiple phases across several research fields.

  13. Quantifying Potential of Integrated Energy Systems with Varying Levels of Nationwide Deployment

    SciTech Connect

    Jalalzadeh-Azar, A.

    2002-11-01

    This study presents a parametric assessment of the energy-saving potential resulting from a nationwide deployment of DER/IES technologies for building applications. Three hypothetical IES scenarios are evaluated to demonstrate the sensitivity of the national energy consumption to the IES system configuration with respect to the buildings' electrical and thermal equipment compositions. A variable for implementation level of DER is incorporated to examine the impact of incremental transformation of the existing centralized energy resources to a fully decentralized model on the national primary energy consumption. To accommodate the continuing advancement of prime movers, a wide range of fuel-to-electricity conversion efficiency is considered for both centralized and decentralized power generation systems. The fact that the demands for electricity and thermal energy in buildings are not always congruent, and implementation of thermal energy storage technology is uncertain is acknowledged by incorporating a variable waste heat utilization index.

  14. Influence of Desorption Conditions on Analyte Sensitivity and Internal Energy in Discrete Tissue or Whole Body Imaging by IR-MALDESI

    PubMed Central

    Rosen, Elias P.; Bokhart, Mark T.; Ghashghaei, H. Troy; Muddiman, David C.

    2015-01-01

    Analyte signal in a laser desorption/postionization scheme such as infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) is strongly coupled to the degree of overlap between the desorbed plume of neutral material from a sample and an orthogonal electrospray. In this work, we systematically examine the effect of desorption conditions on IR-MALDESI response to pharmaceutical drugs and endogenous lipids in biological tissue using a design of experiments approach. Optimized desorption conditions have then been used to conduct an untargeted lipidomic analysis of whole body sagittal sections of neonate mouse. IR-MALDESI response to a wide range of lipid classes has been demonstrated, with enhanced lipid coverage received by varying the laser wavelength used for mass spectrometry imaging (MSI). Targeted MS2 imaging (MS2I) of an analyte, cocaine, deposited beneath whole body sections allowed determination of tissue-specific ion response factors, and CID fragments of cocaine were monitored to comment on wavelength-dependent internal energy deposition based on the “survival yield” method. PMID:25840812

  15. Influence of Desorption Conditions on Analyte Sensitivity and Internal Energy in Discrete Tissue or Whole Body Imaging by IR-MALDESI

    NASA Astrophysics Data System (ADS)

    Rosen, Elias P.; Bokhart, Mark T.; Ghashghaei, H. Troy; Muddiman, David C.

    2015-06-01

    Analyte signal in a laser desorption/postionization scheme such as infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) is strongly coupled to the degree of overlap between the desorbed plume of neutral material from a sample and an orthogonal electrospray. In this work, we systematically examine the effect of desorption conditions on IR-MALDESI response to pharmaceutical drugs and endogenous lipids in biological tissue using a design of experiments approach. Optimized desorption conditions have then been used to conduct an untargeted lipidomic analysis of whole body sagittal sections of neonate mouse. IR-MALDESI response to a wide range of lipid classes has been demonstrated, with enhanced lipid coverage received by varying the laser wavelength used for mass spectrometry imaging (MSI). Targeted MS2 imaging (MS2I) of an analyte, cocaine, deposited beneath whole body sections allowed determination of tissue-specific ion response factors, and CID fragments of cocaine were monitored to comment on wavelength-dependent internal energy deposition based on the "survival yield" method.

  16. Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation

    NASA Astrophysics Data System (ADS)

    Bernardo, Reginald Christian S.; Esguerra, Jose Perico H.

    2016-10-01

    The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl-Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-order differential equation with constant coefficients. For the harmonic oscillator, Pöschl-Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl-Teller and Gaussian wells.

  17. Quantum chemical study on the structure and the analytic potential energy function of PS2 (X2A1)

    NASA Astrophysics Data System (ADS)

    Zhao, Jun; Zeng, Hui

    2015-04-01

    The equilibrium geometry of the ground electronic state of PS2 are calculated using B3LYP, B3P86, CCSD(T), and QCISD(T) methods with 6-311G** and cc-pVTZ basis sets. Compared with the experimental values and other available theoretical results, B3P86/cc-pVTZ method can give best energy calculations for PS2 molecule. Based on the principle of atomic and molecular reaction statics, the possible electronic states and their reasonable dissociation limits of PS2 molecule are determined. Then the contour potential lines of PS2 molecule is first derived in many-body expansion method form. The potential curves correctly reproduce the configurations and the dissociation energy for the PS2 molecule.

  18. Energy level realignment in weakly interacting donor-acceptor binary molecular networks.

    PubMed

    Zhong, Jian-Qiang; Qin, Xinming; Zhang, Jia-Lin; Kera, Satoshi; Ueno, Nobuo; Wee, Andrew Thye Shen; Yang, Jinlong; Chen, Wei

    2014-02-25

    Understanding the effect of intermolecular and molecule-substrate interactions on molecular electronic states is key to revealing the energy level alignment mechanism at organic-organic heterojunctions or organic-inorganic interfaces. In this paper, we investigate the energy level alignment mechanism in weakly interacting donor-acceptor binary molecular superstructures, comprising copper hexadecafluorophthalocyanine (F16CuPc) intermixed with copper phthalocyanine (CuPc), or manganese phthalocynine (MnPc) on graphite. The molecular electronic structures have been systematically studied by in situ ultraviolet photoelectron spectroscopy (UPS) and low-temperature scanning tunneling microscopy/spectroscopy (LT-STM/STS) experiments and corroborated by density functional theory (DFT) calculations. As demonstrated by the UPS and LT-STM/STS measurements, the observed unusual energy level realignment (i.e., a large downward shift in donor HOMO level and a corresponding small upward shift in acceptor HOMO level) in the CuPc-F16CuPc binary superstructures originates from the balance between intermolecular and molecule-substrate interactions. The enhanced intermolecular interactions through the hydrogen bonding between neighboring CuPc and F16CuPc can stabilize the binary superstructures and modify the local molecular electronic states. The obvious molecular energy level shift was explained by gap-state-mediated interfacial charge transfer. PMID:24433044

  19. Spectrum and energy levels of quadruply-ionized molybdenum (Mo V)

    NASA Astrophysics Data System (ADS)

    Reader, Joseph; Tauheed, Ahmad

    2015-07-01

    The spectrum of quadruply-ionized molybdenum Mo V was observed from 200 to 4700 Å with sliding spark discharges on 10.7 m normal- and grazing-incidence spectrographs. The existing analyses of this spectrum (Tauheed et al 1985 Phys. Scr. 31 369; Cabeza et al 1986 Phys. Scr. 34 223) were extended to include the 5s2, 5p2, 5s5d, 5s6s, 4d5f, and 4d5g configurations as well as the missing 3H6 level of 4d4f and about 75 levels of the core-excited configuration 4p54d3. The values of the 4d5d 1S0, 5s5p 1P1, and 4d6p 3P0 levels were revised. There are now about 900 lines classified as transitions between 66 even parity and 191 odd parity energy levels. Of these, about 600 lines and 130 levels are new. From the optimized energy level values, Ritz-type wavelengths were determined for about 380 lines, with uncertainties varying from 0.0003 to 0.002 Å. The observed configurations were theoretically interpreted by means of Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels. The fitted parameters were used to calculate oscillator strengths for all classified lines. A few unclassified lines and undesignated levels are also given. An improved value for the ionization energy was obtained by combining the observed energy of the 4d5g configuration with an ab initio calculation of its term value. The adopted value is 438 900 ± 150 cm-1 (54.417 ± 0.019 eV).

  20. Energy levels and radiative rates for transitions in Mg-like iron, cobalt and nickel

    SciTech Connect

    Aggarwal, K.M. . E-mail: k.aggarwal@qub.ac.uk; Tayal, Vikas; Gupta, G.P.; Keenan, F.P.

    2007-09-15

    Energy levels and radiative rates for electric dipole (E1) transitions among the lowest 141 levels of the (1s{sup 2}2s{sup 2}2p{sup 6}) 3l{sup 2}, 3l3l', and 3l4l configurations of Fe XV, Co XVI, and Ni XVII are calculated through the CIV3 code using extensive configuration-interaction (CI) wavefunctions. The important relativistic effects are included through the Breit-Pauli approximation. In order to keep the calculated energy splittings close to the experimental values, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. The energy levels, including their orderings, are in excellent agreement with the available experimental results for all three ions. However, experimental energies are only available for a few levels. Since mixing among some levels is found to be very strong, it becomes difficult to identify these uniquely. Additionally, some discrepancies with other theoretical work (particularly for Ni XVII) are very large. Therefore, in order to confirm the level ordering as well as to assess the accuracy of energy levels and radiative rates, we have performed two other independent calculations using the GRASP and FAC codes. These codes are fully relativistic, but the CI in the calculations is limited to the basic (minimum) configurations only. This enables us to assess the importance of including elaborate CI for moderately charged ions. Additionally, we report results for electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions, and list lifetimes for all levels. Comparisons are made with other available experimental and theoretical results, and the accuracy of the present results is assessed.

  1. A Preliminary Investigation into the Mitigation of Plug-in Hybrid Electric Vehicle Tailpipe Emissions Through Supervisory Control Methods Part 1: Analytical Development of Energy Management Strategies

    SciTech Connect

    Smith, David E; Lohse-Busch, Henning; Irick, David Kim

    2010-01-01

    Plug-in hybrid electric vehicle (PHEV) technologies have the potential for considerable petroleum consumption reductions, possibly at the expense of increased tailpipe emissions due to multiple 'cold' start events and improper use of the engine for PHEV specific operation. PHEVs operate predominantly as electric vehicles (EVs) with intermittent assist from the engine during high power demands. As a consequence, the engine can be subjected to multiple cold start events. These cold start events may have a significant impact on the tailpipe emissions due to degraded catalyst performance and starting the engine under less than ideal conditions. On current hybrid electric vehicles (HEVs), the first cold start of the engine dictates whether or not the vehicle will pass federal emissions tests. PHEV operation compounds this problem due to infrequent, multiple engine cold starts. The research is broken down into two (2) distinct phases, involving both analytical and experimental areas. Phase I of the research, addressed in this document, focuses on the design of a vehicle supervisory control system for a pre-transmission parallel PHEV powertrain architecture. A suitable control system architecture is created and implemented into a standard vehicle modeling tool (in this case, the Powertrain Systems Analysis Toolkit). Energy management strategies are evaluated and implemented in a virtual environment for preliminary assessment of petroleum displacement benefits and rudimentary drivability issues. Engine cold start events are aggressively addressed in the development of this control system, which leads to enhanced pre-warming and energy-based engine warming algorithms that provide substantial reductions in tailpipe emissions over the baseline supervisory control strategy. The flexibility of the PHEV powertrain offers the potential for decreased emissions during any engine starting event through powertrain 'torque shaping' algorithms. The analytical work presented here is

  2. Precise determination of the low-energy hadronic contribution to the muon g -2 from analyticity and unitarity: An improved analysis

    NASA Astrophysics Data System (ADS)

    Ananthanarayan, B.; Caprini, Irinel; Das, Diganta; Imsong, I. Sentitemsu

    2016-06-01

    The two-pion low-energy contribution to the anomalous magnetic moment of the muon, aμ≡(g -2 )μ/2 , expressed as an integral over the modulus squared of the pion electromagnetic form factor, brings a relatively large contribution to the theoretical error, since the low accuracy of experimental measurements in this region is amplified by the drastic increase of the integration kernel. We derive stringent constraints on the two-pion contribution by exploiting analyticity and unitarity of the pion electromagnetic form factor. To avoid the poor knowledge of the modulus of this function, we use instead its phase, known with high precision in the elastic region from Roy equations for pion-pion scattering via the Fermi-Watson theorem. Above the inelastic threshold we adopt a conservative integral condition on the modulus, determined from data and perturbative QCD. Additional high precision data on the modulus in the range 0.65-0.71 GeV, obtained from e+e- annihilation and τ -decay experiments, are used to improve the predictions on the modulus at lower energies by means of a parametrization-free analytic extrapolation. The results are optimal for a given input and do not depend on the unknown phase of the form factor above the inelastic threshold. The present work improves a previous analysis based on the same technique, including more experimental data and employing better statistical tools for their treatment. We obtain for the contribution to aμ from below 0.63 GeV the value (133.258 ±0.723 )×10-10 , which amounts to a reduction of the theoretical error by about 6 ×10-11 .

  3. Misidentification of Major Constituents by Automatic Qualitative Energy Dispersive X-ray Microanalysis: A Problem that Threatens the Credibility of the Analytical Community

    NASA Astrophysics Data System (ADS)

    Newbury*, Dale E.

    2005-12-01

    Automatic qualitative analysis for peak identification is a standard feature of virtually all modern computer-aided analysis software for energy dispersive X-ray spectrometry with electron excitation. Testing of recently installed systems from four different manufacturers has revealed the occasional occurrence of misidentification of peaks of major constituents whose concentrations exceeded 0.1 mass fraction (10 wt%). Test materials where peak identification failures were observed included ZnS, KBr, FeS2, tantalum-niobium alloy, NIST Standard Reference Material 482 (copper gold alloy), Bi2Te3, uranium rhodium alloys, platinum chromium alloy, GaAs, and GaP. These misidentifications of major constituents were exacerbated when the incident beam energy was 10 keV or lower, which restricted or excluded the excitation of the high photon energy K- and L-shell X-rays where multiple peaks, for example, K[alpha] (K-L2,3) K[beta] (K-M2,3); L[alpha] (L3-M4,5) L[beta] (L2-M4) L[gamma] (L2-N4), are well resolved and amenable to identification with high confidence. These misidentifications are so severe as to properly qualify as blunders that present a serious challenge to the credibility of this critical analytical technique. Systematic testing of a peak identification system with a suite of diverse materials can reveal the specific elements and X-ray peaks where failures are likely to occur.

  4. The analysis and kinetic energy balance of an upper-level wind maximum during intense convection

    NASA Technical Reports Server (NTRS)

    Fuelberg, H. E.; Jedlovec, G. J.

    1982-01-01

    The purpose of this paper is to analyze the formation and maintenance of the upper-level wind maximum which formed between 1800 and 2100 GMT, April 10, 1979, during the AVE-SESAME I period, when intense storms and tornadoes were experienced (the Red River Valley tornado outbreak). Radiosonde stations participating in AVE-SESAME I are plotted (centered on Oklahoma). National Meteorological Center radar summaries near the times of maximum convective activity are mapped, and height and isotach plots are given, where the formation of an upper-level wind maximum over Oklahoma is the most significant feature at 300 mb. The energy balance of the storm region is seen to change dramatically as the wind maximum forms. During much of its lifetime, the upper-level wind maximum is maintained by ageostrophic flow that produces cross-contour generation of kinetic energy and by the upward transport of midtropospheric energy. Two possible mechanisms for the ageostrophic flow are considered.

  5. Controlling energy level offsets in organic/organic heterostructures using intramolecular polar bonds

    NASA Astrophysics Data System (ADS)

    Duhm, Steffen; Salzmann, Ingo; Heimel, Georg; Oehzelt, Martin; Haase, Anja; Johnson, Robert L.; Rabe, Jürgen P.; Koch, Norbert

    2009-01-01

    The impact of intramolecular polar bonds (IPBs) on the energy level alignment in layered systems of rodlike conjugated molecules standing on the substrate was investigated for pentacene (PEN) and perfluoropentacene (PFP) on SiO2 using ultraviolet photoelectron spectroscopy. A remarkably large energy offset of 1.75 eV was found between the highest occupied molecular orbital (HOMO) levels of PEN and PFP caused by IPBs at the surface of standing PFP layers. This large HOMO-level offset results in a narrow intermolecular energy gap of approximately 0.4 eV at the interface between PEN and PFP layers. However, the absence of significant spatial overlap of PEN and PFP electron wave functions across the layers suppresses interlayer optical transitions.

  6. Assessment of Energy Intake and Energy Expenditure of Male Adolescent Academy-Level Soccer Players during a Competitive Week.

    PubMed

    Briggs, Marc A; Cockburn, Emma; Rumbold, Penny L S; Rae, Glen; Stevenson, Emma J; Russell, Mark

    2015-10-02

    This study investigated the energy intake and expenditure of professional adolescent academy-level soccer players during a competitive week. Over a seven day period that included four training days, two rest days and a match day, energy intake (self-reported weighed food diary and 24-h recall) and expenditure (tri-axial accelerometry) were recorded in 10 male players from a professional English Premier League club. The mean macronutrient composition of the dietary intake was 318 ± 24 g·day(-1) (5.6 ± 0.4 g·kg(-1) BM) carbohydrate, 86 ± 10 g·day(-1) (1.5 ± 0.2 g·kg(-1) BM) protein and 70 ± 7 g·day(-1) (1.2 ± 0.1 g·kg(-1) BM) fats, representing 55% ± 3%, 16% ± 1%, and 29% ± 2% of mean daily energy intake respectively. A mean daily energy deficit of -1302 ± 1662 kJ (p = 0.035) was observed between energy intake (9395 ± 1344 kJ) and energy expenditure (10679 ± 1026 kJ). Match days (-2278 ± 2307 kJ, p = 0.012) and heavy training days (-2114 ± 2257 kJ, p = 0.016) elicited the greatest deficits between intake and expenditure. In conclusion, the mean daily energy intake of professional adolescent academy-level soccer players was lower than the energy expended during a competitive week. The magnitudes of these deficits were greatest on match and heavy training days. These findings may have both short and long term implications on the performance and physical development of adolescent soccer players.

  7. Assessment of Energy Intake and Energy Expenditure of Male Adolescent Academy-Level Soccer Players during a Competitive Week

    PubMed Central

    Briggs, Marc A.; Cockburn, Emma; Rumbold, Penny L. S.; Rae, Glen; Stevenson, Emma J.; Russell, Mark

    2015-01-01

    This study investigated the energy intake and expenditure of professional adolescent academy-level soccer players during a competitive week. Over a seven day period that included four training days, two rest days and a match day, energy intake (self-reported weighed food diary and 24-h recall) and expenditure (tri-axial accelerometry) were recorded in 10 male players from a professional English Premier League club. The mean macronutrient composition of the dietary intake was 318 ± 24 g·day−1 (5.6 ± 0.4 g·kg−1 BM) carbohydrate, 86 ± 10 g·day−1 (1.5 ± 0.2 g·kg−1 BM) protein and 70 ± 7 g·day−1 (1.2 ± 0.1 g·kg−1 BM) fats, representing 55% ± 3%, 16% ± 1%, and 29% ± 2% of mean daily energy intake respectively. A mean daily energy deficit of −1302 ± 1662 kJ (p = 0.035) was observed between energy intake (9395 ± 1344 kJ) and energy expenditure (10679 ± 1026 kJ). Match days (−2278 ± 2307 kJ, p = 0.012) and heavy training days (−2114 ± 2257 kJ, p = 0.016) elicited the greatest deficits between intake and expenditure. In conclusion, the mean daily energy intake of professional adolescent academy-level soccer players was lower than the energy expended during a competitive week. The magnitudes of these deficits were greatest on match and heavy training days. These findings may have both short and long term implications on the performance and physical development of adolescent soccer players. PMID:26445059

  8. Ionization energies of W I-LXXIV and critical compilation of spectra and energy levels of Ga I-XXX

    NASA Astrophysics Data System (ADS)

    Kramida, Alexander; Reader, Joseph

    2006-05-01

    Both tungsten and gallium are important materials for fusion energy research. In this work, a semi-empirical method is used to determine ionization energies (IE) of multiply charged W ions [A.E. Kramida, J. Reader, Ionization Energies of Tungsten Ions: W^2+ through W^71+, At. Data Nucl. Data Tables, 2006, in press]. The method is based on Hartree-Fock calculations of electron binding energies with empirical scale factors. Relative uncertainties vary from 1.7 % for W III^ to 0.015 % for W LXXII. Combined with previously known experimental or theoretical IE values for W I-II and LXXIII-LXXIV, these new semiempirical results allow us to build a complete table of IEs of tungsten in all stages of ionization. For gallium, all available experimental data on wavelengths and energy levels are critically compiled and evaluated [T. Shirai, J. Reader, A.E. Kramida, J. Sugar, Spectral Data for Gallium: Ga I through Ga XXXI, J. Phys. Chem. Ref. Data, 2006, in press]. Such data exist for spectra Ga I-VII, XIII-XXVI, and XXX. For Li-like Ga XXIX through H-like Ga XXXI, theoretical data on energy levels and line wavelengths are compiled. For Ga I-III, XV-XX, XXIII-XXVI, and XXX, radiative transition probabilities are included where available. The ground state configuration and term and a value of IE are included for each ion. This work was supported in part by the Office of Fusion Energy Sciences of the U. S. Department of Energy.

  9. Assessment of Energy Intake and Energy Expenditure of Male Adolescent Academy-Level Soccer Players during a Competitive Week.

    PubMed

    Briggs, Marc A; Cockburn, Emma; Rumbold, Penny L S; Rae, Glen; Stevenson, Emma J; Russell, Mark

    2015-10-01

    This study investigated the energy intake and expenditure of professional adolescent academy-level soccer players during a competitive week. Over a seven day period that included four training days, two rest days and a match day, energy intake (self-reported weighed food diary and 24-h recall) and expenditure (tri-axial accelerometry) were recorded in 10 male players from a professional English Premier League club. The mean macronutrient composition of the dietary intake was 318 ± 24 g·day(-1) (5.6 ± 0.4 g·kg(-1) BM) carbohydrate, 86 ± 10 g·day(-1) (1.5 ± 0.2 g·kg(-1) BM) protein and 70 ± 7 g·day(-1) (1.2 ± 0.1 g·kg(-1) BM) fats, representing 55% ± 3%, 16% ± 1%, and 29% ± 2% of mean daily energy intake respectively. A mean daily energy deficit of -1302 ± 1662 kJ (p = 0.035) was observed between energy intake (9395 ± 1344 kJ) and energy expenditure (10679 ± 1026 kJ). Match days (-2278 ± 2307 kJ, p = 0.012) and heavy training days (-2114 ± 2257 kJ, p = 0.016) elicited the greatest deficits between intake and expenditure. In conclusion, the mean daily energy intake of professional adolescent academy-level soccer players was lower than the energy expended during a competitive week. The magnitudes of these deficits were greatest on match and heavy training days. These findings may have both short and long term implications on the performance and physical development of adolescent soccer players. PMID:26445059

  10. Material Characterization in the Electro-Analytic Approach for Applications in Chemical Mechanical Planarization and Electrochemical Energy Systems

    NASA Astrophysics Data System (ADS)

    Rock, Simon E.

    The work presented in this thesis covers electro-analytical characterization for multiple applications in material science. Electrochemical techniques were used to investigate soluble film formation on metals used in chemical mechanical planarization in order to better understand the removal rate process by studying new chemicals proposed by groups in industry. Second, an ionic liquid was used as an electrolyte in a lithium ion cathode half cell to show the essential functionality of the IL and the temperature advantage over traditional electrolytes. Lastly, a comprehensive measurement for charge recombination in dye-sensitized solar cells was performed using both open-circuit voltage decay and impedance spectroscopy, which may be used to better understand the limiting factors that affect the cell's efficiently. Electrochemical techniques were applied to new methods and materials to extend the development of material manufacturing and advance the measurement process. The fabrication of interconnect structures for semiconductor devices requires low down-pressure chemical mechanical planarization (CMP) of Ta barrier layers. Guanidine carbonate (GC) serves as an effective surface-complexing agent for such CMP applications, where the rate of Ta removal can be chemically controlled through pH-tuned selectivity with respect to the removal of Cu lines. Electrochemical techniques are employed in this work to study the surface-modifying roles of GC that make this chemical an attractive complexing agent for Ta CMP. In addition, the effects of including H2O2 (an oxidizer) and dodecyl benzene sulfonic acid (DBSA, a dissolution inhibitor for Cu) in GC-based CMP solutions are investigated to examine the selective CMP mechanisms of Ta and Cu in these solutions. The results suggest that the removal of Ta is supported in part by structurally weak guanidinium-tantalic-acid surface complexes formed on Ta/Ta2O5. The bicarbonate/carbonate anions of GC also facilitate Ta removal through

  11. Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

    PubMed

    Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf

    2016-06-30

    In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158-224 atoms). We use single-step exponential averaging (ssEA) and the non-Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi-empirical PM6-DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free-energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  12. Method and system for in vivo measurement of bone tissue using a two level energy source

    NASA Technical Reports Server (NTRS)

    Cameron, J. R.; Judy, P. F. (Inventor)

    1976-01-01

    Methods and apparatus are provided for radiologically determining the bone mineral content of living human bone tissue independently of the concurrent presence of adipose and other soft tissues. A target section of the body of the subject is irradiated with a beam of penetrative radiations of preselected energy to determine the attenuation of such beam with respect to the intensity of each of two radiations of different predetermined energy levels. The resulting measurements are then employed to determine bone mineral content.

  13. Effect of a metallic gate on the energy levels of a shallow donor

    SciTech Connect

    Slachmuylders, A. F.; Partoens, B.; Peeters, F. M.; Magnus, W.

    2008-02-25

    We have investigated the effect of a metallic gate on the bound states of a shallow donor located near the gate. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anticrossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity.

  14. Serum leptin and insulin levels in lactating protein-restricted rats: implications for energy balance.

    PubMed

    Ferreira, C L P; Macêdo, G M; Latorraca, M Q; Arantes, V C; Veloso, R V; Carneiro, E M; Boschero, A C; Nascimento, C M O; Gaíva, M H

    2007-01-01

    The present study analysed the effect of protein restriction on serum insulin and leptin levels and their relationship with energy balance during lactation. Four groups of rats received isocaloric diets containing 170 g protein/kg or 60 g protein/kg from pregnancy until the 14th day of lactation: control non-lactating, control lactating (both fed a control diet), low-protein non-lactating and low-protein lactating. Energy intake, body composition, energy balance, serum insulin and leptin concentrations and the relationship between these hormones and several factors related to obesity were analysed. Low-protein-intake lactating rats exhibited hypoinsulinaemia, hyperleptinaemia, hypophagia and decreased energy expenditure compared with control lactating rats. The protein level in the carcasses was lower in the low-protein lactating group than in the control lactating group, resulting in a higher fat content in the first group compared with the latter. Body fat correlated inversely with serum insulin and positively with serum leptin level. There was a significant negative correlation between serum leptin and energy intake, and a positive relationship between energy intake and serum insulin level in lactating rats and in the combined data from both groups. Energy expenditure was correlated positively with serum insulin and negatively with serum leptin in lactating rats and when data from control non-lactating and lactating rats were pooled. Lactating rats submitted to protein restriction, compared with lactating control rats, showed that maternal reserves were preserved owing to less severe negative energy balance. This metabolic adaptation was obtained, at least in part, by hypoinsulinaemia that resulted in increased insulin sensitivity favouring enhanced fat deposition, hyperleptinaemia and hypophagia. PMID:17217557

  15. Energy levels, radiative rates, and lifetimes for transitions in W LVIII

    SciTech Connect

    Aggarwal, Kanti M. Keenan, Francis P.

    2014-11-15

    Energy levels and radiative rates are reported for transitions in Cl-like W LVIII. Configuration interaction (CI) has been included among 44 configurations (generating 4978 levels) over a wide energy range up to 363 Ryd, and the general-purpose relativistic atomic structure package (GRASP) adopted for the calculations. Since no other results of comparable complexity are available, calculations have also been performed with the flexible atomic code (FAC), which help in assessing the accuracy of our results. Energies are listed for the lowest 400 levels (with energies up to ∼98 Ryd), which mainly belong to the 3s{sup 2}3p{sup 5}, 3s3p{sup 6}, 3s{sup 2}3p{sup 4}3d, 3s{sup 2}3p{sup 3}3d{sup 2}, 3s3p{sup 4}3d{sup 2}, 3s{sup 2}3p{sup 2}3d{sup 3}, and 3p{sup 6}3d configurations, and radiative rates are provided for four types of transitions, i.e. E1, E2, M1, and M2. Our energy levels are assessed to be accurate to better than 0.5%, whereas radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions.

  16. Energy levels and multipole transition properties of C4+ ion in Debye plasmas

    NASA Astrophysics Data System (ADS)

    Xie, L. Y.; Wang, J. G.; Janev, R. K.; Qu, Y. Z.; Dong, C. Z.

    2012-05-01

    Plasma screening effects on the energy structure and radiative transition properties of helium-like C4+ ions embedded in Debye plasmas are investigated by using the multi-configuration Dirac-Hartree-Fock method incorporating the Debye-Hückel potential for both the electron-nucleus and electron-electron interactions. Seventeen fine-structure energy levels of the low-lying 1 s 2, 1 s2 l( l = s,p) and 1 s3 l'( l' = s,p,d) configurations, as well as the electric-dipole ( E1), magnetic-dipole ( M1) and magnetic-quadrupole ( M2) transition probabilities and oscillator strengths between these levels have been calculated over a wide range of screening parameters. It is found that the plasma screening leads to a decrease of excitation energies and alters the energy levels remarkably. For Δn ≠ 0 transitions, the spontaneous decay spectra are red-shifted and their oscillator strengths and transition probabilities decrease with increasing the interaction screening, while those for the Δn = 0 transitions exhibit opposite patterns. The influence of electron-nucleus and electron-electron screened interactions on the changes of energy levels and transition properties are analyzed. Comparison is made of present results with other data available in the literature for this ion.

  17. Energy level modification in lead sulfide quantum dot photovoltaics through ligand exchange

    NASA Astrophysics Data System (ADS)

    Brown, Patrick; Kim, Donghun; Lunt, Richard; Bawendi, Moungi; Grossman, Jeffrey; Bulovic, Vladimir

    2014-03-01

    The electronic properties of lead sulfide colloidal quantum dots (PbS QDs) can be controlled through modification of QD size and surface chemistry. Novel surface passivation techniques involving organic or inorganic ligands have contributed to a rapid rise in the efficiency of QD photovoltaics, yet the influence of ligand-induced surface dipoles on PbS QD energy levels and photovoltaic device operation is not yet completely understood. Here, the valence band energies of PbS QDs treated with twelve different ligands are measured using ultraviolet photoelectron spectroscopy (UPS), and a valence band shift of up to 0.75 eV is observed between different ligand treatments. Atomistic simulations of ligand binding to pristine PbS(100) and PbS(111) slabs qualitatively reproduce the measured energy level shifts. 1,2-benzenedithiol and 1,3-benzendithiol treatments, which result in valence band energies differing by ~ 0.2 eV, are employed for PbS QDs in three different solar cell architectures, and changes in device performance are correlated with the measured energy level shift. These findings complement the known bandgap-tunability of colloidal QDs and highlight an additional level of control over the electronic properties of PbS QDs.

  18. Energy Use and Power Levels in New Monitors and Personal Computers

    SciTech Connect

    Roberson, Judy A.; Homan, Gregory K.; Mahajan, Akshay; Nordman, Bruce; Webber, Carrie A.; Brown, Richard E.; McWhinney, Marla; Koomey, Jonathan G.

    2002-07-23

    Our research was conducted in support of the EPA ENERGY STAR Office Equipment program, whose goal is to reduce the amount of electricity consumed by office equipment in the U.S. The most energy-efficient models in each office equipment category are eligible for the ENERGY STAR label, which consumers can use to identify and select efficient products. As the efficiency of each category improves over time, the ENERGY STAR criteria need to be revised accordingly. The purpose of this study was to provide reliable data on the energy consumption of the newest personal computers and monitors that the EPA can use to evaluate revisions to current ENERGY STAR criteria as well as to improve the accuracy of ENERGY STAR program savings estimates. We report the results of measuring the power consumption and power management capabilities of a sample of new monitors and computers. These results will be used to improve estimates of program energy savings and carbon emission reductions, and to inform rev isions of the ENERGY STAR criteria for these products. Our sample consists of 35 monitors and 26 computers manufactured between July 2000 and October 2001; it includes cathode ray tube (CRT) and liquid crystal display (LCD) monitors, Macintosh and Intel-architecture computers, desktop and laptop computers, and integrated computer systems, in which power consumption of the computer and monitor cannot be measured separately. For each machine we measured power consumption when off, on, and in each low-power level. We identify trends in and opportunities to reduce power consumption in new personal computers and monitors. Our results include a trend among monitor manufacturers to provide a single very low low-power level, well below the current ENERGY STAR criteria for sleep power consumption. These very low sleep power results mean that energy consumed when monitors are off or in active use has become more important in terms of contribution to the overall unit energy consumption (UEC

  19. Control of Electronic Symmetry and Rectification through Energy Level Variations in Bilayer Molecular Junctions.

    PubMed

    Bayat, Akhtar; Lacroix, Jean-Christophe; McCreery, Richard L

    2016-09-21

    Two layers of molecular oligomers were deposited on flat carbon electrode surfaces by electrochemical reduction of diazonium reagents, then a top contact applied to complete a solid-state molecular junction containing a molecular bilayer. The structures and energy levels of the molecular layers included donor molecules with relatively high energy occupied orbitals and acceptors with low energy unoccupied orbitals. When the energy levels of the two molecular layers were similar, the device had electronic characteristics similar to a thick layer of a single molecule, but if the energy levels differed, the current voltage behavior exhibited pronounced rectification. Higher current was observed when the acceptor molecule was biased negatively in eight different bilayer combinations, and the direction of rectification was reversed if the molecular layers were also reversed. Rectification persisted at very low temperature (7 K), and was activationless between 7 and 100 K. The results are a clear example of a "molecular signature" in which electronic behavior is directly affected by molecular structure and orbital energies. The rectification mechanism is discussed, and may provide a basis for rational design of electronic properties by variation of molecular structure.

  20. Control of Electronic Symmetry and Rectification through Energy Level Variations in Bilayer Molecular Junctions.

    PubMed

    Bayat, Akhtar; Lacroix, Jean-Christophe; McCreery, Richard L

    2016-09-21

    Two layers of molecular oligomers were deposited on flat carbon electrode surfaces by electrochemical reduction of diazonium reagents, then a top contact applied to complete a solid-state molecular junction containing a molecular bilayer. The structures and energy levels of the molecular layers included donor molecules with relatively high energy occupied orbitals and acceptors with low energy unoccupied orbitals. When the energy levels of the two molecular layers were similar, the device had electronic characteristics similar to a thick layer of a single molecule, but if the energy levels differed, the current voltage behavior exhibited pronounced rectification. Higher current was observed when the acceptor molecule was biased negatively in eight different bilayer combinations, and the direction of rectification was reversed if the molecular layers were also reversed. Rectification persisted at very low temperature (7 K), and was activationless between 7 and 100 K. The results are a clear example of a "molecular signature" in which electronic behavior is directly affected by molecular structure and orbital energies. The rectification mechanism is discussed, and may provide a basis for rational design of electronic properties by variation of molecular structure. PMID:27563739

  1. Level Density of COBALT-57 in the Energy Region 1 Mev to 14 Mev

    NASA Astrophysics Data System (ADS)

    Mishra, Vivek

    The level density of ^{57 }Co is studied in the energy region of 1-14 MeV using three experimental techniques. Levels are counted in the resolved region, evaporation spectra are measured in the resolved to continuum region, and the coherence width is measured in the region of level overlap. Use of Hauser-Feshbach fits to the evaporation cross sections requires level densities of the residual nucleus. A two -parameter based Fermi gas form is used for the calculation of level density as a function of the nuclear excitation energy. This procedure enables level density calculation beyond the energy region in which the two fixed parameters provide the best fits to the data. A comparison is made between the level density obtained from the above described methods and the predictions of the microscopic model in an energy range of 1-20 MeV. This model utilizes a BCS pairing Hamiltonian and specific sets of single particle states and calculates numerical values of the level density. Comparisons are also made with level density of ^{57 }Co obtained in various other studies. Both the resolved level studies and the fits to the evaporation spectra were conducted using the ^{56}Fe(d,n)^{57 }Co and ^{57}Fe(p,n) ^{57}Co reactions. Standard neutron time-of-flight techniques including pulse shape discrimination for elimination of gamma -rays were employed. An energy resolution as good as 6 keV at 1-1.5 MeV neutron energy was obtained for high resolution measurements. For Ericson fluctuation measurements, the excitation functions corresponding to the ground state and the first two excited states of the residual nucleus in the ^{56}Fe(p,n) ^{56}Co reaction were obtained for lab angles between 0^circ and 150^circ. The ^{56}Fe(d,n) ^{57}Co reaction proves to be very selective in populating resolved states and includes substantial contributions from mechanisms other than the compound nuclear. The ^{57 }Fe(p,n)^{57}Co reaction populated 14 previously unknown levels. The fits to the

  2. The influence of interfacial energies and gravitational levels on the directionally solidified structures in hypermonotectic alloys

    NASA Technical Reports Server (NTRS)

    Andrews, J. B.; Curreri, P. A.; Sandlin, A. C.

    1988-01-01

    Various Cu-Pb-Al alloys were directionally solidified under 1-g conditions and alternating high-g/low-g conditions (achieved using NSAS's KC-135 aircraft) as a means of studying the influence of interfacial energies and gravitational levels on the resulting microstructures. Directional solidification of low Al content alloys was found to result in samples with coarser more irregular microstructures than in alloys with high Al contents under all the gravity conditions considered. Structures are correlated with interfacial energies, growth rates, and gravitational levels.

  3. Low Levels of Energy Expenditure in Childhood Cancer Survivors: Implications for Obesity Prevention

    PubMed Central

    Zhang, Fang Fang; Roberts, Susan B.; Parsons, Susan K.; Must, Aviva; Kelly, Michael J.; Wong, William W.; Saltzman, Edward

    2014-01-01

    Childhood cancer survivors are at an increased risk of obesity but causes for this elevated risk are uncertain. We evaluated total energy expenditure (TEE) in childhood cancer survivors using the doubly labeled water method in a cross-sectional study of 17 survivors of pediatric leukemia or lymphoma (median age 11.5 years). Mean TEE was 2,073 kcal/day, which was nearly 500 kcal/day lower than estimated energy requirements with recommended levels of physical activity. This energy gap is likely to contribute to the risk of obesity in this population and future trials are needed to assess implications and potential treatment strategies. PMID:25197775

  4. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

    NASA Astrophysics Data System (ADS)

    Delahaye, Thibault; Nikitin, Andrei; Rey, Michaël; Szalay, Péter G.; Tyuterev, Vladimir G.

    2014-09-01

    In this paper we report a new ground state potential energy surface for ethylene (ethene) C2H4 obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C2H4 molecule was obtained with a RMS(Obs.-Calc.) deviation of 2.7 cm-1 for fundamental bands centers and 5.9 cm-1 for vibrational bands up to 7800 cm-1. Large scale vibrational and rotational calculations for 12C2H4, 13C2H4, and 12C2D4 isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm-1 are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of 13C2H4 and 12C2D4 and rovibrational levels of 12C2H4.

  5. Energy level alignment of single-wall carbon nanotubes on metal surfaces

    NASA Astrophysics Data System (ADS)

    Clair, Sylvain; Kim, Yousoo; Kawai, Maki

    2011-06-01

    We studied the electronic configuration of single-wall carbon nanotubes adsorbed on well-defined Au(111) and Cu(111) surfaces. We found opposite behaviors for their energy-level alignment with metal: nanotubes are p-doped on Au(111) and n-doped on Cu(111). The doping level is not uniquely defined for a particular metal surface but rather exhibits a distribution depending on several uncontrolled factors such as nanotube geometry and adsorption configuration.

  6. Model for describing non-equilibrium helium plasma energy level population

    NASA Astrophysics Data System (ADS)

    Kavyrshin, D. I.; Chinnov, V. F.; Ageev, A. G.

    2015-11-01

    A new method for calculating the population of excited levels of helium atoms and ions is suggested. The method is based on direct solution of a system of balance equations for all energy levels for which it was possible to obtain process speed constants. The equations include terms for the processes of particle loss and income by excitation and deexcitation, ionization and recombination as well as losses due to diffusion and radiation. The challenge of solution of such large system is also discussed.

  7. Energy level alignment at hybridized organic-metal interfaces from a GW projection approach

    NASA Astrophysics Data System (ADS)

    Chen, Yifeng; Tamblyn, Isaac; Quek, Su Ying

    Energy level alignments at organic-metal interfaces are of profound importance in numerous (opto)electronic applications. Standard density functional theory (DFT) calculations generally give incorrect energy level alignments and missing long-range polarization effects. Previous efforts to address this problem using the many-electron GW method have focused on physisorbed systems where hybridization effects are insignificant. Here, we use state-of-the-art GW methods to predict the level alignment at the amine-Au interface, where molecular levels do hybridize with metallic states. This non-trivial hybridization implies that DFT result is a poor approximation to the quasiparticle states. However, we find that the self-energy operator is approximately diagonal in the molecular basis, allowing us to use a projection approach to predict the level alignments. Our results indicate that the metallic substrate reduces the HOMO-LUMO gap by 3.5 4.0 eV, depending on the molecular coverage/presence of Au adatoms. Our GW results are further compared with those of a simple image charge model that describes the level alignment in physisorbed systems. Syq and YC acknowledge Grant NRF-NRFF2013-07 and the medium-sized centre program from the National Research Foundation, Singapore.

  8. Energy Related Technology Programs at the Non-Baccalaureate Postsecondary Level.

    ERIC Educational Resources Information Center

    Brooking, Walter J.

    Guidelines are presented for institution administrators considering the initiation of programs to train energy-related technicians at the associate degree level. Two essential preliminary steps are outlined: Acquiring and analyzing all available information about the proposed field including national legislation and surveying the probable need for…

  9. 24 CFR 990.185 - Utilities expense level: Incentives for energy conservation/rate reduction.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 24 Housing and Urban Development 4 2011-04-01 2011-04-01 false Utilities expense level: Incentives for energy conservation/rate reduction. 990.185 Section 990.185 Housing and Urban Development REGULATIONS RELATING TO HOUSING AND URBAN DEVELOPMENT (CONTINUED) OFFICE OF ASSISTANT SECRETARY FOR PUBLIC...

  10. Exploring Learners' Conceptual Resources: Singapore a Level Students' Explanations in the Topic of Ionisation Energy

    ERIC Educational Resources Information Center

    Taber, Keith S.; Tan, Kim Chwee Daniel

    2007-01-01

    This paper describes findings from a study to explore Singapore A-level (Grades 11 and 12, 16-19 yr old) students' understanding of ionisation energy, an abstract and complex topic that is featured in school chemistry courses. Previous research had reported that students in the United Kingdom commonly use alternative notions based on the perceived…

  11. Energy Levels in Helium and Neon Atoms by an Electron-Impact Method.

    ERIC Educational Resources Information Center

    Taylor, N.; And Others

    1981-01-01

    Electronic energy levels in noble gas atoms may be determined with a simple teaching apparatus incorporating a resonance potentials tube in which the electron beam intensity is held constant. The resulting spectra are little inferior to those obtained by more elaborate electron-impact methods and complement optical emission spectra. (Author/SK)

  12. Peculiarities of collisional excitation transfer with excited screened energy levels of atoms

    SciTech Connect

    Gerasimov, V. A.; Gerasimov, V. V.; Pavlinskiy, A. V.

    2007-09-15

    We report an experimental discovery of deviations from the known regularities in collisional excitation transfer processes for metal atoms. The collisional excitation transfer with excited screened energy levels of thulium and dysprosium atoms is studied. The selecting role of the screening 6s shell in collisional excitation transfer is shown.

  13. Energies and Electric Dipole Transitions for Low-Lying Levels of Protactinium IV and Uranium V

    NASA Astrophysics Data System (ADS)

    Ürer, Güldem; Özdemir, Leyla

    2012-02-01

    We have reported a relativistic multiconfiguration Dirac-Fock (MCDF) study on low-lying level structures of protactinium IV (Z =91) and uranium V (Z =92) ions. Excitation energies and electric dipole (E1) transition parameters (wavelengths, oscillator strengths, and transition rates) for these low-lying levels have been given. We have also investigated the influence of the transverse Breit and quantum electrodynamic (QED) contributions besides correlation effects on the level structure. A comparison has been made with a few available data for these ions in the literature.

  14. Waste management and technologies analytical database project for Los Alamos National Laboratory/Department of Energy. Final report, June 7, 1993--June 15, 1994

    SciTech Connect

    1995-04-17

    The Waste Management and Technologies Analytical Database System (WMTADS) supported by the Department of Energy`s (DOE) Office of Environmental Management (EM), Office of Technology Development (EM-50), was developed and based at the Los Alamos National Laboratory (LANL), Los Alamos, New Mexico, to collect, identify, organize, track, update, and maintain information related to existing/available/developing and planned technologies to characterize, treat, and handle mixed, hazardous and radioactive waste for storage and disposal in support of EM strategies and goals and to focus area projects. WMTADS was developed as a centralized source of on-line information regarding technologies for environmental management processes that can be accessed by a computer, modem, phone line, and communications software through a Local Area Network (LAN), and server connectivity on the Internet, the world`s largest computer network, and with file transfer protocol (FTP) can also be used to globally transfer files from the server to the user`s computer through Internet and World Wide Web (WWW) using Mosaic.

  15. Dose conversion and wall correction factors for Fricke dosimetry in high-energy photon beams: analytical model and Monte Carlo calculations.

    PubMed

    Ma, C M; Nahum, A E

    1993-01-01

    This paper presents the dose conversion and wall correction factors for Fricke dosimetry in high-energy photon beams calculated using both an analytical general cavity model and Monte Carlo techniques. The conversion factor is calculated as the ratio of the absorbed dose in water to that in the Fricke dosimeter solution with a water-walled vessel. The wall correction factor accounts for the change in the absorbed dose to the dosimeter solution caused by the inhomogeneous dosimeter wall material. A usercode based on the EGS4 Monte Carlo system, with the application of a correlated sampling variance reduction technique, has been employed in the calculations of these factors and the parameters used in the cavity model. Good agreement has been achieved between the predictions of the model and that obtained by direct Monte Carlo simulation and also with other workers' experiments. It is shown that Fricke dosimeters in common use cannot be considered to be 'large' detectors and therefore 'general cavity theory' should be applied in converting the dose to water. It is confirmed that plastic dosimeter vessels have a negligible wall effect. The wall correction factor for a 1 mm thick Pyrex-walled vessel varies with incident photon energy from 1.001 +/- 0.001 for a 60Co beam to 0.983 +/- 0.001 for a 24 MV (TPR(10)20 = 0.80) photon beam. This implies that previous Fricke measurements with glass-walled vessels should be re-evaluated. PMID:8426871

  16. Re-evaluation of experimental data on the second virial coefficient for steam and development of its analytical representation as a function of the internal energy

    NASA Astrophysics Data System (ADS)

    Duška, M.; Hrubý, J.

    2013-04-01

    A re-evaluation of the second virial coefficient of steam is presented in the paper. The work is a part of broader effort to develop a formulation of the properties of dry and metastable steam suitable for CFD computations. The re-evaluation follows up previous work by Harvey and Lemmon [1], however with a special care for the lower temperature region close to the triple point and including more experimental data. The second virial coefficient was evaluated from volumetric (pvT) data, calorimetric measurements for saturated vapor, steam expansion experiments (measurements of the Joule-Thomson coefficient and the isothermal throttling coefficient) and measurements of the speed of sound. To accurately evaluate the uncertainty of calorimetric measurements, the uncertainty of the temperature derivative of the saturation pressure was determined based on refitting of the IAPWS saturation pressure formula to the experimental data. In the second step, the evaluated data and their uncertainties were used to develop an analytical formula to compute the second virial coefficient as function of internal energy in a range corresponding to the ideal-gas temperatures from 273.16 K to 1073.15 K. The choice of internal energy and density as independent variables is required for the CFD computations to avoid time-consuming iterations.

  17. Variational Calculations of Ro-Vibrational Energy Levels and Transition Intensities for Tetratomic Molecules

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.

  18. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

    DOE PAGESBeta

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-21

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and themore » dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.« less

  19. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

    SciTech Connect

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-21

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1benergy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.

  20. Determination of energy level alignment at metal/molecule interfaces by in-device electrical spectroscopy.

    PubMed

    Gobbi, M; Pietrobon, L; Atxabal, A; Bedoya-Pinto, A; Sun, X; Golmar, F; Llopis, R; Casanova, F; Hueso, L E

    2014-01-01

    The energetics of metal/molecular semiconductor interfaces plays a fundamental role in organic electronics, determining the performance of very diverse devices. So far, information about the energy level alignment has been most commonly gained by spectroscopy techniques that typically require experimental conditions far from the real device operation. Here we demonstrate that a simple three-terminal device allows the acquisition of spectroscopic information about the metal/molecule energy alignment in real operative condition. As a proof of principle, we employ the proposed device to measure the energy barrier height between different clean metals and C60 molecules and we recover typical results from photoemission spectroscopy. The device is designed to inject a hot electron current directly into the molecular level devoted to charge transport, disentangling the contributions of both the interface and the bulk to the device total resistance, with important implications for spintronics and low-temperature physics.

  1. Energy levels and radiative data for Kr-like W38+ from MCDHF and RMBPT calculations

    NASA Astrophysics Data System (ADS)

    Guo, XueLing; Grumer, Jon; Brage, Tomas; Si, Ran; Chen, ChongYang; Jönsson, Per; Wang, Kai; Yan, Jun; Hutton, Roger; Zou, YaMing

    2016-07-01

    Energies, transition rates, line strengths and lifetimes have been computed for all levels of the 4p 6 and 4p 54d configurations of W38+ by using the multi-configuration Dirac-Hartree-Fock (MCDHF) method as well as relativistic many-body perturbation theory. We investigate systematically correlation, relativistic and quantum electro-dynamical (QED) effects of different properties, including excitation energies and transition rates. We demonstrate that it is important to include the core-valence correlation of rather deep subshells (including 3d and 3p) to reach close to spectroscopic accuracy for the transition energies. We also show that high-multipole transitions (E3, M2) are important for the lifetime of some metastable levels of 4p 54d ({}3{F}3,{}1{D}2,{}3{D}2). The present results are in good agreement with experiments and of considerably higher accuracy than those achieved in previous theoretical works.

  2. Determination of energy level alignment at metal/molecule interfaces by in-device electrical spectroscopy.

    PubMed

    Gobbi, M; Pietrobon, L; Atxabal, A; Bedoya-Pinto, A; Sun, X; Golmar, F; Llopis, R; Casanova, F; Hueso, L E

    2014-01-01

    The energetics of metal/molecular semiconductor interfaces plays a fundamental role in organic electronics, determining the performance of very diverse devices. So far, information about the energy level alignment has been most commonly gained by spectroscopy techniques that typically require experimental conditions far from the real device operation. Here we demonstrate that a simple three-terminal device allows the acquisition of spectroscopic information about the metal/molecule energy alignment in real operative condition. As a proof of principle, we employ the proposed device to measure the energy barrier height between different clean metals and C60 molecules and we recover typical results from photoemission spectroscopy. The device is designed to inject a hot electron current directly into the molecular level devoted to charge transport, disentangling the contributions of both the interface and the bulk to the device total resistance, with important implications for spintronics and low-temperature physics. PMID:24946715

  3. On-Site Renewable Energy and Green Buildings: A System-Level Analysis.

    PubMed

    Al-Ghamdi, Sami G; Bilec, Melissa M

    2016-05-01

    Adopting a green building rating system (GBRSs) that strongly considers use of renewable energy can have important environmental consequences, particularly in developing countries. In this paper, we studied on-site renewable energy and GBRSs at the system level to explore potential benefits and challenges. While we have focused on GBRSs, the findings can offer additional insight for renewable incentives across sectors. An energy model was built for 25 sites to compute the potential solar and wind power production on-site and available within the building footprint and regional climate. A life-cycle approach and cost analysis were then completed to analyze the environmental and economic impacts. Environmental impacts of renewable energy varied dramatically between sites, in some cases, the environmental benefits were limited despite the significant economic burden of those renewable systems on-site and vice versa. Our recommendation for GBRSs, and broader policies and regulations, is to require buildings with higher environmental impacts to achieve higher levels of energy performance and on-site renewable energy utilization, instead of fixed percentages. PMID:27031788

  4. On-Site Renewable Energy and Green Buildings: A System-Level Analysis.

    PubMed

    Al-Ghamdi, Sami G; Bilec, Melissa M

    2016-05-01

    Adopting a green building rating system (GBRSs) that strongly considers use of renewable energy can have important environmental consequences, particularly in developing countries. In this paper, we studied on-site renewable energy and GBRSs at the system level to explore potential benefits and challenges. While we have focused on GBRSs, the findings can offer additional insight for renewable incentives across sectors. An energy model was built for 25 sites to compute the potential solar and wind power production on-site and available within the building footprint and regional climate. A life-cycle approach and cost analysis were then completed to analyze the environmental and economic impacts. Environmental impacts of renewable energy varied dramatically between sites, in some cases, the environmental benefits were limited despite the significant economic burden of those renewable systems on-site and vice versa. Our recommendation for GBRSs, and broader policies and regulations, is to require buildings with higher environmental impacts to achieve higher levels of energy performance and on-site renewable energy utilization, instead of fixed percentages.

  5. Analytical chemistry of nickel.

    PubMed

    Stoeppler, M

    1984-01-01

    Analytical chemists are faced with nickel contents in environmental and biological materials ranging from the mg/kg down to the ng/kg level. Sampling and sample treatment have to be performed with great care at lower levels, and this also applies to enrichment and separation procedures. The classical determination methods formerly used have been replaced almost entirely by different forms of atomic absorption spectrometry. Electroanalytical methods are also of increasing importance and at present provide the most sensitive approach. Despite the powerful methods available, achieving reliable results is still a challenge for the analyst requiring proper quality control measures.

  6. An Analytical Solution for Mechanical Responses Induced by Temperature and Air Pressure in a Lined Rock Cavern for Underground Compressed Air Energy Storage

    NASA Astrophysics Data System (ADS)

    Zhou, Shu-Wei; Xia, Cai-Chu; Du, Shi-Gui; Zhang, Ping-Yang; Zhou, Yu

    2015-03-01

    Mechanical responses induced by temperature and air pressure significantly affect the stability and durability of underground compressed air energy storage (CAES) in a lined rock cavern. An analytical solution for evaluating such responses is, thus, proposed in this paper. The lined cavern of interest consists of three layers, namely, a sealing layer, a concrete lining and the host rock. Governing equations for cavern temperature and air pressure, which involve heat transfer between the air and surrounding layers, are established first. Then, Laplace transform and superposition principle are applied to obtain the temperature around the lined cavern and the air pressure during the operational period. Afterwards, a thermo-elastic axisymmetrical model is used to analytically determine the stress and displacement variations induced by temperature and air pressure. The developments of temperature, displacement and stress during a typical operational cycle are discussed on the basis of the proposed approach. The approach is subsequently verified with a coupled compressed air and thermo-mechanical numerical simulation and by a previous study on temperature. Finally, the influence of temperature on total stress and displacement and the impact of the heat transfer coefficient are discussed. This paper shows that the temperature sharply fluctuates only on the sealing layer and the concrete lining. The resulting tensile hoop stresses on the sealing layer and concrete lining are considerably large in comparison with the initial air pressure. Moreover, temperature has a non-negligible effect on the lined cavern for underground compressed air storage. Meanwhile, temperature has a greater effect on hoop and longitudinal stress than on radial stress and displacement. In addition, the heat transfer coefficient affects the cavern stress to a higher degree than the displacement.

  7. Cross-correlations of the Lyman-alpha forest with weak lensing convergence I: Analytical Estimates of S/N and Implications for Neutrino Mass and Dark Energy

    SciTech Connect

    Vallinotto, Alberto; Viel, Matteo; Das, Sudeep; Spergel, David N.

    2009-10-01

    We expect a detectable correlation between two seemingly unrelated quantities: the four point function of the cosmic microwave background (CMB) and the amplitude of flux decrements in quasar (QSO) spectra. The amplitude of CMB convergence in a given direction measures the projected surface density of matter. Measurements of QSO flux decrements trace the small-scale distribution of gas along a given line-of-sight. While the cross-correlation between these two measurements is small for a single line-of-sight, upcoming large surveys should enable its detection. This paper presents analytical estimates for the signal to noise (S/N) for measurements of the cross-correlation between the flux decrement and the convergence, {delta}F{kappa}, and for measurements of the cross-correlation between the variance in flux decrement and the convergence, <({delta}F){sup 2}{kappa}>. For the ongoing BOSS (SDSS III) and Planck surveys, we estimate an S/N of 30 and 9.6 for these two correlations. For the proposed BigBOSS and ACTPOL surveys, we estimate an S/N of 130 and 50 respectively. Since <({delta}F){sup 2}{kappa}> {proportional_to} {delta}{sub s}{sup 4}, the amplitude of these cross-correlations can potentially be used to measure the amplitude of {delta}{sub 8} at z {approx} 2 to 2.5% with BOSS and Planck and even better with future data sets. These measurements have the potential to test alternative theories for dark energy and to constrain the mass of the neutrino. The large potential signal estimated in our analytical calculations motivate tests with non-linear hydrodynamical simulations and analyses of upcoming data sets.

  8. Energy levels and transition rates for helium-like ions with Z = 10-36

    NASA Astrophysics Data System (ADS)

    Si, R.; Guo, X. L.; Wang, K.; Li, S.; Yan, J.; Chen, C. Y.; Brage, T.; Zou, Y. M.

    2016-08-01

    Aims: Helium-like ions provide an important X-ray spectral diagnostics in astrophysical and high-temperature fusion plasmas. An interpretation of the observed spectra provides information on temperature, density, and chemical compositions of the plasma. Such an analysis requires information for a wide range of atomic parameters, including energy levels and transition rates. Our aim is to provide a set of accurate energy levels and transition rates for helium-like ions with Z = 10-36. Methods: The second-order many-body perturbation theory (MBPT) was adopted in this paper. To support our MBPT results, we performed an independent calculation using the multiconfiguration Dirac-Hartree-Fock (MCDHF) method. Results: We provide accurate energies for the lowest singly excited 70 levels among 1snl(n ≤ 6,l ≤ (n-1)) configurations and the lowest doubly excited 250 levels arising from the K-vacancy 2ln'l'(n' ≤ 6,l' ≤ (n'-1)) configurations of helium-like ions with Z = 10-36. Wavelengths, transition rates, oscillator strengths, and line strengths are calculated for the E1, M1, E2, and M2 transitions among these levels. The radiative lifetimes are reported for all the calculated levels. Conclusions: Our MBPT results for singly excited n ≤ 2 levels show excellent agreement with other elaborate calculations, while those for singly excited n ≥ 3 and doubly excited levels show significant improvements over previous theoretical results. Our results will be very helpful for astrophysical line identification and plasma diagnostics. Full Tables 1 and 2 are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/592/A141

  9. A system for measuring thermal activation energy levels in silicon by thermally stimulated capacitance

    NASA Technical Reports Server (NTRS)

    Cockrum, R. H.

    1982-01-01

    One method being used to determine energy level(s) and electrical activity of impurities in silicon is described. The method is called capacitance transient spectroscopy (CTS). It can be classified into three basic categories: the thermally stimulated capacitance method, the voltage-stimulated capacitance method, and the light-stimulated capacitance method; the first two categories are discussed. From the total change in capacitance and the time constant of the capacitance response, emission rates, energy levels, and trap concentrations can be determined. A major advantage of using CTS is its ability to detect the presence of electrically active impurities that are invisible to other techniques, such as Zeeman effect atomic absorption, and the ability to detect more than one electrically active impurity in a sample. Examples of detection of majority and minority carrier traps from gold donor and acceptor centers in silicon using the capacitance transient spectrometer are given to illustrate the method and its sensitivity.

  10. Energy levels and radiative rates for Cr-like Cu VI and Zn VII

    NASA Astrophysics Data System (ADS)

    Aggarwal, K. M.; Bogdanovich, P.; Keenan, F. P.; Kisielius, R.

    2016-09-01

    Energy levels and radiative rates (A-values) for transitions in Cr-like Cu VI and Zn VII are reported. These data are determined in the quasi-relativistic approach (QR), by employing a very large configuration interaction (CI) expansion which is highly important for these ions. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST and other available theoretical data, for a majority of the levels. The A-values (and resultant lifetimes) are listed for all significantly contributing E1, E2 and M1 radiative transitions among the energetically lowest 322 levels of each ion.

  11. Energy levels and radiative rates for Cr-like Cu VI and Zn VII

    NASA Astrophysics Data System (ADS)

    Aggarwal, K. M.; Bogdanovich, P.; Keenan, F. P.; Kisielius, R.

    2016-09-01

    Energy levels and radiative rates (A-values) for transitions in Cr-like Cu VI and Zn VII are reported. These data are determined in the quasi-relativistic approach (QR), by employing a very large configuration interaction (CI) expansion which is highly important for these ions. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST and other available theoretical data, for a majority of the levels. The A-values (and resultant lifetimes) are listed for all significantly contributing E1, E2 and M1 radiative transitions among the energetically lowest 322 levels of each ion.

  12. Energy levels and radiative rates for transitions in Cr-like Co IV and Ni V

    NASA Astrophysics Data System (ADS)

    Aggarwal, K. M.; Bogdanovich, P.; Karpuškienė, R.; Keenan, F. P.; Kisielius, R.; Stancalie, V.

    2016-01-01

    We report calculations of energy levels and radiative rates (A-values) for transitions in Cr-like Co IV and Ni V. The quasi-relativistic Hartree-Fock (QRHF) code is adopted for calculating the data although GRASP (general-purpose relativistic atomic structure package) and flexible atomic code (FAC) have also been employed for comparison purposes. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST for a majority of the levels. However, there are discrepancies for a few levels of up to 3%. The A-values are listed for all significantly contributing E1, E2 and M1 transitions, and the corresponding lifetimes reported, although unfortunately no previous theoretical or experimental results exist to compare with our data.

  13. Refinement of the experimental energy levels of higher {sup 2}D Rydberg states of the lithium atom with very accurate quantum mechanical calculations

    SciTech Connect

    Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik

    2011-05-21

    Very accurate variational non-relativistic calculations are performed for four higher Rydberg {sup 2}D states (1s{sup 2}nd{sup 1}, n= 8, ..., 11) of the lithium atom ({sup 7}Li). The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions and finite nuclear mass is used. The exponential parameters of the Gaussians are optimized using the variational method with the aid of the analytical energy gradient determined with respect to those parameters. The results of the calculations allow for refining the experimental energy levels determined with respect to the {sup 2}S 1s{sup 2}2s{sup 1} ground state.

  14. A layered magnetic iron/iron oxide nanoscavenger for the analytical enrichment of ng-L(-1) concentration levels of heavy metals from water.

    PubMed

    Karatapanis, Andreas E; Petrakis, Dimitrios E; Stalikas, Constantine D

    2012-05-13

    Magnetically driven separation techniques have received considerable attention in recent decade because of their great potential application. In this study, we investigate the application of an unmodified layered magnetic Fe/Fe(2)O(3) nanoscavenger for the analytical enrichment and determination of sub-parts per billion concentrations of Cd(II), Pb(II), Ni(II), Cr(VI) and As(V) from water samples. The synthesized nanoscavenger was characterized by BET, TGA, XRD and IR and the parameters influencing the extraction and recovery of the preconcentration process were assessed by atomic absorption spectrometry. The possible mechanism of the enrichment of heavy metals on Fe/Fe(2)O(3) was proposed, which involved the dominant adsorption and reduction. The nanoscale size offers large surface area and high reactivity of sorption and reduction reactions. The obtained limits of detection for the metals studied were in the range of 20-125 ng L(-1) and the applicability of the nanomaterial was verified using a real sample matrix. The method is environmentally friendly as only 15 mg of nanoscavenger are used, no organic solvent is required for the extraction and the experiment is performed without the need for filtration or preparation of packed preconcentration columns.

  15. Fermi level pinning and the charge transfer contribution to the energy of adsorption at semiconducting surfaces

    SciTech Connect

    Krukowski, Stanisław; Kempisty, Paweł; Strak, Paweł; Sakowski, Konrad

    2014-01-28

    It is shown that charge transfer, the process analogous to formation of semiconductor p-n junction, contributes significantly to adsorption energy at semiconductor surfaces. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the adsorption energy is determined by the bonding only. In the case involving charge transfer, such as open shell systems like metal atoms or the dissociating molecules, the energy attains different value for the Fermi level differently pinned. The Density Functional Theory (DFT) simulation of species adsorption at different surfaces, such as SiC(0001) or GaN(0001) confirms these predictions: the molecular adsorption is independent on the coverage, while the dissociative process adsorption energy varies by several electronvolts.

  16. Study of energy education on the elementary level in Colorado: an evaluation of Energy and Man's Environment

    SciTech Connect

    Coffey, J.M.

    1981-01-01

    The purpose of this research was to evaluate a curriculum designed to improve energy education. The curriculum selected, Energy and Man's Environment (EME), was implemented in a typical Colorado school district. Approximately 530 fifth graders participated in the study, from ten schools, five control and five experimental. The program lasted for nine weeks, taking approximately three and one third hours of science time each week. Teachers in the experimental group attended twenty hours of inservice. This research examined the affective and cognitive effects of the EME curriculum on the students and considered the affective results of the EME program on teachers of the experimental and control groups. The two major conclusions of the research were: (1) Students who participate in a conscientiously implemented Energy and Man's Environment program can expect to raise their energy literacy level. (2) Students who participate in a conscientiously implemented Energy and Man's Environment program can expect to maintain their general cognitive gains for at least three months after the program.

  17. Effects of Dietary Energy Levels on the Physiological Parameters and Reproductive Performance of Gestating Gilts.

    PubMed

    Jin, S S; Jung, S W; Jang, J C; Chung, W L; Jeong, J H; Kim, Y Y

    2016-07-01

    This experiment was conducted to investigate the effects of dietary energy levels on the physiological parameters and reproductive performance of gestating first parity sows. A total of 52 F1 gilts (Yorkshire×Landrace) were allocated to 4 dietary treatments using a completely randomized design. Each treatment contained diets with 3,100, 3,200, 3,300, or 3,400 kcal of metabolizable energy (ME)/kg, and the daily energy intake of the gestating gilts in each treatment were 6,200, 6,400, 6,600, and 6,800 kcal of ME, respectively. During gestation, the body weight (p = 0.04) and weight gain (p = 0.01) of gilts linearly increased with increasing dietary energy levels. Backfat thickness was not affected at d110 of gestation by dietary treatments, but increased linearly (p = 0.05) from breeding to d 110 of gestation. There were no significant differences on the litter size or litter birth weight. During lactation, the voluntary feed intake of sows tended to decrease when the dietary energy levels increased (p = 0.08). No difference was observed in backfat thickness of the sows within treatments; increasing energy levels linearly decreased the body weight of sows (p<0.05) at d 21 of lactation and body weight gain during lactation (p<0.01). No significant differences were observed in the chemical compositions of colostrum and milk. Therefore, these results indicated that high-energy diets influenced the bodyweight and backfat thickness of sows during gestation and lactation. NRC (2012) suggested that the energy requirement of the gestation gilt should be between 6,678 and 7,932 kcal of ME/d. Similarly, our results suggested that 3,100 kcal of ME/kg is not enough to maintain the reproductive performance for gilts during gestation with 2 kg feed daily. Gilts in the treatment 3,400 kcal of ME/kg have a higher weaning number of piglets, but bodyweight and backfat loss were higher than other treatments during lactation. But bodyweight and backfat loss were higher than other

  18. Effects of Dietary Energy Levels on the Physiological Parameters and Reproductive Performance of Gestating Gilts

    PubMed Central

    Jin, S. S.; Jung, S. W.; Jang, J. C.; Chung, W. L.; Jeong, J. H.; Kim, Y. Y.

    2016-01-01

    This experiment was conducted to investigate the effects of dietary energy levels on the physiological parameters and reproductive performance of gestating first parity sows. A total of 52 F1 gilts (Yorkshire×Landrace) were allocated to 4 dietary treatments using a completely randomized design. Each treatment contained diets with 3,100, 3,200, 3,300, or 3,400 kcal of metabolizable energy (ME)/kg, and the daily energy intake of the gestating gilts in each treatment were 6,200, 6,400, 6,600, and 6,800 kcal of ME, respectively. During gestation, the body weight (p = 0.04) and weight gain (p = 0.01) of gilts linearly increased with increasing dietary energy levels. Backfat thickness was not affected at d110 of gestation by dietary treatments, but increased linearly (p = 0.05) from breeding to d 110 of gestation. There were no significant differences on the litter size or litter birth weight. During lactation, the voluntary feed intake of sows tended to decrease when the dietary energy levels increased (p = 0.08). No difference was observed in backfat thickness of the sows within treatments; increasing energy levels linearly decreased the body weight of sows (p<0.05) at d 21 of lactation and body weight gain during lactation (p<0.01). No significant differences were observed in the chemical compositions of colostrum and milk. Therefore, these results indicated that high-energy diets influenced the bodyweight and backfat thickness of sows during gestation and lactation. NRC (2012) suggested that the energy requirement of the gestation gilt should be between 6,678 and 7,932 kcal of ME/d. Similarly, our results suggested that 3,100 kcal of ME/kg is not enough to maintain the reproductive performance for gilts during gestation with 2 kg feed daily. Gilts in the treatment 3,400 kcal of ME/kg have a higher weaning number of piglets, but bodyweight and backfat loss were higher than other treatments during lactation. But bodyweight and backfat loss were higher than other

  19. Evaluation of Affordable Prototype Houses at Two Levels of Energy Efficiency

    SciTech Connect

    Hendron, R.; Barker, G.; Hancock, E.; Reeves, P.

    2006-10-01

    Two high performance prototype houses were built in Carbondale, Colorado, as part of the U.S. Department of Energy's Building America (BA) Program. Each prototype was a 1256 ft2 (117 m2), 1-story, 3-bedroom house, and met the local requirements for affordable housing. The National Renewable Energy Laboratory (NREL) performed short-term field testing and DOE-2.2 simulations in support of this project at the end of December 2004. We also installed long-term monitoring equipment in one of the houses, and are currently tracking the performance of key building systems under occupied conditions. One of the houses (designated H1) included a package of cost-effective energy efficiency features that placed it well above the Energy Star level, targeting a Home Energy Rating System (HERS) score of 88-89. The other (designated H2) was a BA research house, targeting a HERS score of 94-95, and 45% whole-house energy savings compared to the BA Benchmark. Preliminary results from the field evaluation indicate that the energy savings for both houses will exceed the design targets established for the project, although the performance of certain building systems, including the ventilation and foundation systems, leave some room for improvement.

  20. Adenylate nucleotide levels and energy charge in Arthrobacter crystallopoietes during growth and starvation.

    PubMed

    Leps, W T; Ensign, J C

    1979-07-01

    The adenylate nucleotide concentrations, based on internal water space, were determined in cells of Arthrobacter crystallopoietes during growth and starvation and the energy charge of the cells was calculated. The energy charge of spherical cells rose during the first 10 h of growth, then remained nearly constant for as long as 20 h into the stationary phase. The energy charge of rod-shaped cells rose during the first 4 h of growth, then remained constant during subsequent growth and decreased in the stationary growth phase. Both spherical and rod-shaped cells excreted adenosine monophosphate but not adenosine triphosphate or adenosine diphosphate during starvation. The intracellular energy charge of spherical cells declined during the initial 10 h and then remained constant for 1 week of starvation at a value of 0.78. The intracellular energy charge of rod-shaped cells declined during the first 24 h of starvation, remained constant for the next 80 h, then decreased to a value of 0.73 after a total of 168 h starvation. Both cell forms remained more than 90% viable during this time. Addition of a carbon and energy source to starving cells resulted in an increase in the ATP concentration and as a result the energy charge increased to the smae levels as found during growth.

  1. Energy levels distribution in supersaturated silicon with titanium for photovoltaic applications

    SciTech Connect

    Pérez, E. Castán, H.; García, H.; Dueñas, S.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; González-Díaz, G.; Olea, J.

    2015-01-12

    In the attempt to form an intermediate band in the bandgap of silicon substrates to give it the capability to absorb infrared radiation, we studied the deep levels in supersaturated silicon with titanium. The technique used to characterize the energy levels was the thermal admittance spectroscopy. Our experimental results showed that in samples with titanium concentration just under Mott limit there was a relationship among the activation energy value and the capture cross section value. This relationship obeys to the well known Meyer-Neldel rule, which typically appears in processes involving multiple excitations, like carrier capture/emission in deep levels, and it is generally observed in disordered systems. The obtained characteristic Meyer-Neldel parameters were Tmn = 176 K and kTmn = 15 meV. The energy value could be associated to the typical energy of the phonons in the substrate. The almost perfect adjust of all experimental data to the same straight line provides further evidence of the validity of the Meyer Neldel rule, and may contribute to obtain a deeper insight on the ultimate meaning of this phenomenon.

  2. Resonant nature of intrinsic defect energy levels in PbTe revealed by infrared photoreflectance spectroscopy

    SciTech Connect

    Zhang, Bingpo; Cai, Chunfeng; Jin, Shuqiang; Ye, Zhenyu; Wu, Huizhen; Qi, Zhen

    2014-07-14

    Step-scan Fourier-transform infrared photoreflectance and modulated photoluminescence spectroscopy were used to characterize the optical transitions of the epitaxial PbTe thin film grown by molecular beam epitaxy on BaF{sub 2} (111) substrate in the vicinity of energy gap of lead telluride at 77 K. It is found that the intrinsic defect energy levels in the electronic structure are of resonant nature. The Te-vacancy energy level is located above the conduction band minimum by 29.1 meV. Another defect (V{sub X}) energy level situated below valance band maximum by 18.1 meV is also revealed. Whether it is associated with the Pb vacancy is still not clear. It might also be related to the misfit dislocations stemming from the lattice mismatch between PbTe and BaF{sub 2} substrate. The experimental results support the theory prediction (N. J. Parada and G. W. Pratt, Jr., Phys. Rev. Lett. 22, 180 (1969), N. J. Parada, Phys. Rev. B 3, 2042 (1971)) and are consistent with the reported Hall experimental results (G. Bauer, H. Burkhard, H. Heinrich, and A. Lopez-Otero, J. Appl. Phys. 47, 1721 (1976)).

  3. Resonant nature of intrinsic defect energy levels in PbTe revealed by infrared photoreflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Bingpo; Cai, Chunfeng; Jin, Shuqiang; Ye, Zhenyu; Wu, Huizhen; Qi, Zhen

    2014-07-01

    Step-scan Fourier-transform infrared photoreflectance and modulated photoluminescence spectroscopy were used to characterize the optical transitions of the epitaxial PbTe thin film grown by molecular beam epitaxy on BaF2 (111) substrate in the vicinity of energy gap of lead telluride at 77 K. It is found that the intrinsic defect energy levels in the electronic structure are of resonant nature. The Te-vacancy energy level is located above the conduction band minimum by 29.1 meV. Another defect (VX) energy level situated below valance band maximum by 18.1 meV is also revealed. Whether it is associated with the Pb vacancy is still not clear. It might also be related to the misfit dislocations stemming from the lattice mismatch between PbTe and BaF2 substrate. The experimental results support the theory prediction (N. J. Parada and G. W. Pratt, Jr., Phys. Rev. Lett. 22, 180 (1969), N. J. Parada, Phys. Rev. B 3, 2042 (1971)) and are consistent with the reported Hall experimental results (G. Bauer, H. Burkhard, H. Heinrich, and A. Lopez-Otero, J. Appl. Phys. 47, 1721 (1976)).

  4. Analytical investigations of toxic p-phenylenediamine (PPD) levels in clinical urine samples with special focus on MALDI-MS/MS.

    PubMed

    Hooff, Gero P; van Huizen, Nick A; Meesters, Roland J W; Zijlstra, Eduard E; Abdelraheem, Mohamed; Abdelraheem, Waleed; Hamdouk, Mohamed; Lindemans, Jan; Luider, Theo M

    2011-01-01

    Para-phenylenediamine (PPD) is a common chromophoric ingredient in oxidative hair-dyes. In some African countries like Sudan, Egypt and Morocco but also in India this chemical is used alone or in combination with colouring extracts like Henna for dyeing of the hair or the skin. Excessive dermal exposure to PPD mainly leads to the N-mono- and N,N'-diacetylated products (MAPPD, DAPPD) by N-acetyltransferase 1 and 2 (NAT1 and 2) catalyzed reactions. Metabolites and PPD are mainly excreted via renal clearance. Despite a low risk of intoxication when used in due form, there are numerous cases of acute intoxication in those countries every year. At the ENT Hospital - Khartoum (Sudan) alone more than 300 cases are reported every year (~10% fatal), mostly caused by either an accidental or intended (suicidal) high systemic exposure to pure PPD. Intoxication leads to a severe clinical syndrome including laryngeal edema, rhabdomyolysis and subsequent renal failure, neurotoxicity and acute toxic hepatitis. To date, there is no defined clinical treatment or antidote available and treatment is largely supportive. Herein, we show the development of a quick on-site identification assay to facilitate differential diagnosis in the clinic and, more importantly, the implementation of an advanced analytical platform for future in-depth investigations of PPD intoxication and metabolism is described. The current work shows a sensitive (~25 µM) wet chemistry assay, a validated MALDI-MS/MS and HPLC-UV assay for the determination of PPD and its metabolites in human urine. We show the feasibility of the methods for measuring PPD over a range of 50-1000 µM. The validation criteria included linearity, lower limit of quantification (LLOQ), accuracy and precision, recovery and stability. Finally, PPD concentrations were determined in clinical urine samples of cases of acute intoxication and the applied technique was expanded to identify MAPPD and DAPPD in the identical samples.

  5. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

    SciTech Connect

    Delahaye, Thibault Rey, Michaël Tyuterev, Vladimir G.; Nikitin, Andrei; Szalay, Péter G.

    2014-09-14

    In this paper we report a new ground state potential energy surface for ethylene (ethene) C{sub 2}H{sub 4} obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C{sub 2}H{sub 4} molecule was obtained with a RMS(Obs.–Calc.) deviation of 2.7 cm{sup −1} for fundamental bands centers and 5.9 cm{sup −1} for vibrational bands up to 7800 cm{sup −1}. Large scale vibrational and rotational calculations for {sup 12}C{sub 2}H{sub 4}, {sup 13}C{sub 2}H{sub 4}, and {sup 12}C{sub 2}D{sub 4} isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm{sup −1} are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of {sup 13}C{sub 2}H{sub 4} and {sup 12}C{sub 2}D{sub 4} and rovibrational levels of {sup 12}C{sub 2}H{sub 4}.

  6. A spectral-Lagrangian Boltzmann solver for a multi-energy level gas

    SciTech Connect

    Munafò, Alessandro; Haack, Jeffrey R.; Gamba, Irene M.; Magin, Thierry E.

    2014-05-01

    In this paper a spectral-Lagrangian method is proposed for the full, non-linear Boltzmann equation for a multi-energy level gas typical of a hypersonic re-entry flow. Internal energy levels are treated as separate species and inelastic collisions (leading to internal energy excitation and relaxation) are accounted for. The formulation developed can also be used for the case of a gas mixture made of monatomic gases without internal energy (where only elastic collisions occur). The advantage of the spectral-Lagrangian method lies in the generality of the algorithm in use for the evaluation of the elastic and inelastic collision operators, as well as the conservation of mass, momentum and energy during collisions. The latter is realized through the solution of constrained optimization problems. The computational procedure is based on the Fourier transform of the partial elastic and inelastic collision operators and exploits the fact that these can be written as weighted convolutions in Fourier space with no restriction on the cross-section model. The feasibility of the proposed approach is demonstrated through numerical examples for both space homogeneous and in-homogeneous problems. Computational results are compared with those obtained by means of the DSMC method in order to assess the accuracy of the proposed spectral-Lagrangian method.

  7. Seleno groups control the energy-level alignment between conjugated organic molecules and metals

    SciTech Connect

    Niederhausen, Jens; Heimel, Georg; Wilke, Andreas; Rabe, Jürgen P.; Duhm, Steffen; Bürker, Christoph; Schreiber, Frank; Xin, Qian; Vollmer, Antje; Kera, Satoshi; Ueno, Nobuo; Koch, Norbert

    2014-01-07

    The charge injection from metallic electrodes into hole transporting layers of organic devices often suffers from deviations from vacuum-level alignment at the interface. Even for weakly interacting cases, Pauli repulsion causes an interface dipole between the metal and conjugated organic molecules (COMs) (so called “push-back” or “cushion” effect), which leads notoriously to an increase of the hole injection barrier. On the other hand, for chalcogenol self assembled monolayers (SAMs) on metal surfaces, chemisorption via the formation of chalcogen-metal bonds is commonly observed. In these cases, the energy-level alignment is governed by chalcogen-derived interface states in the vicinity of the metal Fermi-level. In this work, we present X-ray and ultraviolet photoelectron spectroscopy data that demonstrate that the interfacial energy-level alignment mechanism found for chalcogenol SAMs also applies to seleno-functionalized COMs. This can be exploited to mitigate the push-back effect at metal contacts, notably also when COMs with low ionization energies are employed, permitting exceedingly low hole injection barriers, as shown here for the interfaces of tetraseleno-tetracene with Au(111), Ag(111), and Cu(111)

  8. Analytical Models

    NASA Technical Reports Server (NTRS)

    1984-01-01

    A system-level design and analysis model was developed. This model was conceived to have several key elements: a solar pond thermodynamic performance model, a power generation subsystem model, and an economic analysis element. The basic approach was to create these elements or modules and refine them on an individual basis yet retain the capability to easily couple them into a full system design model. This building block approach allows for maximum flexibility and substitution of refined descriptions as the technology develops. A general overview of interconnecting these subsystem models is presented. The primary program control element will perform the administrative functions of data input, data output, information storage and transfer, and sequential calling of the subsystem models. From the point of view of the requirements of a system design model, a power conversion subsystem model was developed. The goal of the effort was a preliminary subsystem model compatible with the solar pond subsystem model so that a first order system simulation analysis could be performed.

  9. Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

    PubMed Central

    2015-01-01

    A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626

  10. Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.

    PubMed

    Egger, David A; Liu, Zhen-Fei; Neaton, Jeffrey B; Kronik, Leeor

    2015-04-01

    A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal-molecule interfaces. The method builds on the "DFT+Σ" approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule-metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626

  11. Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

    PubMed

    Jorgensen, William L; Tirado-Rives, Julian

    2005-05-10

    An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration, universal extension for organic molecules, and choice of atomic charges. The discussion of water models covers some history, performance issues, and special topics such as nuclear quantum effects.

  12. Microwave energy for post-calcination treatment of high-level nuclear wastes

    SciTech Connect

    Gombert, D.; Priebe, S.J.; Berreth, J.R.

    1980-01-01

    High-level radioactive wastes generated from nuclear fuel reprocessing require treatment for effective long-term storage. Heating by microwave energy is explored in processing of two possible waste forms: (1) drying of a pelleted form of calcined waste; and (2) vitrification of calcined waste. It is shown that residence times for these processes can be greatly reduced when using microwave energy rather than conventional heating sources, without affecting product properties. Compounds in the waste and in the glass frit additives couple very well with the 2.45 GHz microwave field so that no special microwave absorbers are necessary.

  13. Energy level decay and excited state absorption processes in erbium-doped tellurite glass

    NASA Astrophysics Data System (ADS)

    Gomes, Laércio; Oermann, Michael; Ebendorff-Heidepriem, Heike; Ottaway, David; Monro, Tanya; Felipe Henriques Librantz, André; Jackson, Stuart D.

    2011-10-01

    The fundamental excited state decay processes relating to the 4I11/2 → 4I13/2 transition in singly Er3+-doped tellurite (TZNL) glass have been investigated in detail using time-resolved fluorescence spectroscopy. Selective laser excitation of the 4I11/2 energy level at 970 nm and selective laser excitation of the 4I13/2 energy level at 1485 nm has established that energy transfer upconversion by way of a dipole-dipole interaction between two excited erbium ions in the 4I13/2 level populates the 4I11/2 upper laser level of the 3 μm transition. This upconversion has been analyzed for Er2O3 concentrations between 0.5 mol. % and 2.2 mol. %. The 4I13/2 and 4I11/2 energy levels emit luminescence with peaks located at 1532 nm and 2734 nm, respectively, with radiative decay efficiencies of 65% and 6.8% for the higher (2.2 mol. %) concentration sample. The low 2.7 μm emission efficiency is due to the non-radiative decay bridging the 4I11/2 → 4I13/2 transition and energy transfer to the OH- groups in the glass. Excited state absorption was observed to occur from the 4I13/2 and 4I11/2 levels with peak absorptions occurring at 1550 nm and 971 nm, respectively. The decay time of the 4I11/2 excited state decreased with an increase in the Er3+ concentration, which related to energy transfer to OH- ions that had a measured concentration of 6.6 × 1018 cm-3. Results from numerical simulations showed that a population inversion is reached at a threshold pumping intensity of ˜80 kW cm-2 for a cw laser pump at 976 nm if [Er3+] ≥ 1.2 × 1021 cm-3 (or [Er2O3] ≥ 2.65 mol. %) without OH- impurities being present.

  14. An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules

    SciTech Connect

    Nikitin, A. V.; Rey, M.; Tyuterev, Vl. G.

    2015-03-07

    A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potential energy surface (PES). An efficient method that permits a fast convergence of variational calculations would allow iterative optimization of the PES parameters using experimental data. In this work, we propose such a method applied to tetrahedral AB{sub 4} molecules for which a use of high symmetry is crucial for vibrational calculations. A symmetry-adapted contracted angular basis set for six redundant angles is introduced. Simple formulas using this basis set for explicit calculation of the angular matrix elements of KEO and PES are reported. The symmetric form (six redundant angles) of vibrational KEO without the sin(q){sup −2} type singularity is derived. The efficient recursive algorithm based on the tensorial formalism is used for the calculation of vibrational matrix elements. A good basis set convergence for the calculations of vibrational levels of the CH{sub 4} molecule is demonstrated.

  15. Bidirectional Five-Level Power Processing Interface for Low Voltage Battery Energy Storage System

    NASA Astrophysics Data System (ADS)

    Huang, Jain-Yi; Jou, Hurng-Liahng; Wu, Kuen-Der; Lin, You-Si; Wu, Jinn-Chang

    A bidirectional five-level power processing interface for low voltage battery energy storage system (BESS) is developed in this paper. This BESS consists of a bidirectional five-level DC-AC converter, a bidirectional dual boost/buck DC-DC converter and a battery set. This five-level DC-AC converter includes a bidirectional full-bridge converter and a bidirectional dual buck DC-DC converter. The five-level power processing interface can charge power to the battery set form the utility or discharge the power from the battery set to the utility depending on the demanded operation of user. A hardware prototype is developed to verify the performance of this BESS. Experimental results show the performance of the developed BESS is as expected.

  16. Level Energies, Oscillator Strengths and Lifetimes for Transitions in Pb IV

    SciTech Connect

    Colon, C.; Alonso-Medina, A.; Zanon, A.; Albeniz, J.

    2008-10-22

    Oscillator strengths for several lines of astrophysical interest arising from some configurations and some levels radiative lifetimes of Pb IV have been calculated. These values were obtained in intermediate coupling (IC) and using ab initio relativistic Hartree-Fock calculations. We use for the IC calculations the standard method of least square fitting of experimental energy levels by means of computer codes from Cowan. Transition Probabilities and oscillator strengths obtained, although in general agreement with the rare experimental data, do present some noticeable discrepancies that are studied in the text.

  17. Vibrational energy levels for CH4 from an ab initio potential

    NASA Technical Reports Server (NTRS)

    Schwenke, D. W.; Partridge, H.

    2001-01-01

    Many areas of astronomy and astrophysics require an accurate high temperature spectrum of methane (CH4). The goal of the present research is to determine an accurate ab initio potential energy surface (PES) for CH4. As a first step towards this goal, we have determined a PES including up to octic terms. We compare our results with experiment and to a PES based on a quartic expansion. Our octic PES gives good agreement with experiment for all levels, while the quartic PES only for the lower levels.

  18. COMPREHENSIVE OBSERVATIONS OF THE ULTRAVIOLET SPECTRUM AND IMPROVED ENERGY LEVELS FOR SINGLY IONIZED CHROMIUM (Cr II)

    SciTech Connect

    Sansonetti, Craig J.; Nave, Gillian; Reader, Joseph; Kerber, Florian

    2012-10-15

    We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 A. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.

  19. Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory

    SciTech Connect

    Silverstein, Daniel W.; Govind, Niranjan; van Dam, Hubertus J. J.; Jensen, Lasse

    2013-12-10

    A parallel implementation of analytical time-dependent density functional theory gradients is presented for the quantum chemistry program NWChem. The implementation is based on the Lagrangian approach developed by Furche and Ahlrichs. To validate our implementation, we first calculate the Stokes shifts for a range of organic dye molecules using a diverse set of exchange-correlation functionals (traditional density functionals, global hybrids, and range-separated hybrids) followed by simulations of the one-photon absorption and resonance Raman scattering spectrum of the phenoxyl radical, the well-studied dye molecule rhodamine 6G, and a molecular host–guest complex (TTFcCBPQT4+). The study of organic dye molecules illustrates that B3LYP and CAM-B3LYP generally give the best agreement with experimentally determined Stokes shifts unless the excited state is a charge transfer state. Absorption, resonance Raman, and fluorescence simulations for the phenoxyl radical indicate that explicit solvation may be required for accurate characterization. For the host–guest complex and rhodamine 6G, it is demonstrated that absorption spectra can be simulated in good agreement with experimental data for most exchange-correlation functionals. Finally, however, because one-photon absorption spectra generally lack well-resolved vibrational features, resonance Raman simulations are necessary to evaluate the accuracy of the exchange-correlation functional for describing a potential energy surface.

  20. Quantification of Water Energy Nexus for Sustainable Development at Local Level: Case Study of Tamil Nadu

    NASA Astrophysics Data System (ADS)

    Grover, S.; Tayal, S.

    2014-12-01

    Interdependency between water and energy is generally transacted in trade-off mode; where either of the resource gets affected because of the other. Generally this trade-off is commonly known as water-energy nexus. Many studies have been undertaken in various parts of the world using various approaches to tease out the intricate nexus. This research has adopted a different approach to quantify the inter-dependency. The adopted approach made an attempt to tease out the nexus from demand side for both the resources. For water demand assessment PODIUM Sim model was used and for other parameters available secondary data was used. Using this approach percentage share of water for energy and energy for water was estimated. For an informed decision making and sustainable development, assessment was carried out at state level as most of the policies are made specifically for the state. The research was done for the southernmost state of India, Tamil Nadu which is a rapidly growing industrial hub. Tamil Nadu is energy and water intensive state and the analysis shows that the share of water demand from energy sector compared to water demand from other major sectors is miniscule. While, the energy demand in water sector for various processes in different sectors compared to energy demand as total has a comparable share of range 15-25%. This analysis indicated the relative risk sectors face in competition for the resource. It point outs that water sector faces fierce competition with other sectors for energy. Moreover, the results of the study has assessed that state has negative water balance, which may make access to water more energy intensive with time. But, a projection into future scenario with an assumption based on the ongoing policy program of improving irrigation efficiency was made. It provided a solution of a potential positive equilibrium which conserves both water and energy. This scenario gave promising results which indicated less of water demand from

  1. Physical activity levels and supportive care needs for physical activity among breast cancer survivors with different psychosocial profiles: a cluster-analytical approach.

    PubMed

    Charlier, C; Pauwels, E; Lechner, L; Spittaels, H; Bourgois, J; DE Bourdeaudhuij, I; VAN Hoof, E

    2012-11-01

    The transition from breast cancer patient to survivor is associated with many treatment-related and psychosocial factors, which can influence health behaviour and associated needs. First, this study aimed to identify clusters of treatment-related and psychosocial factors among breast cancer survivors. Second, clusters' physical activity levels and care needs for physical activity were evaluated. Breast cancer survivors (n= 440; 52 ± 8 years) (3 weeks to 6 months post treatment) completed self-reports on physical and psychological symptoms; illness representations; social support and coping; physical activity and care needs for physical activity. Analyses identified four clusters: (1) a low distress-active approach group; (2) a low distress-resigned approach group; (3) a high distress-active approach group; and (4) a high distress-emotional approach group. Physical activity levels were higher in the low distress groups than in the high distress-emotional approach group. However, women with low distress and an active approach reported equal care needs for physical activity than women with high distress and an emotional approach. These findings suggest that care needs for physical activity are unrelated to distress and actual physical activity levels. The results emphasise the importance of screening for needs and provide a framework supporting the referral of breast cancer survivors to tailored interventions.

  2. Analytic solutions for Dp branes in SFT

    NASA Astrophysics Data System (ADS)

    Bonora, L.; Giaccari, S.; Tolla, D. D.

    2011-12-01

    This is the follow-up of a previous paper [JHEP 08 (2011) 158] of ours, where we calculated the energy of a proposed analytic lump solution in SFT representing a D24-brane. Here we propose a similar analytic solution for a D p-brane, for any p, and compute its energy.

  3. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    NASA Astrophysics Data System (ADS)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  4. Isomeric and ground state energy level measurements of natural tellurium isotopes via (γ,n) reaction

    NASA Astrophysics Data System (ADS)

    Tamkas, M.; Akcali, O.; Durusoy, A.

    2015-04-01

    We have planned to measure isomeric and ground state energy levels in 120Te(γ,n)119m,gTe, 122Te(γ,n)121m,gTe, 128Te(γ,n)127m,gTe, 130Te(γ,n)129m,gTe photonuclear reactions of natural tellurium induced by bremsstrahlung photons with end-point energy at 18 MeV. The sample was irradiated in the clinical linear electron accelerator (Philips SLi-25) at Akdeniz University Hospital. The gamma spectrum of the tellurium sample was measured using HP(Ge) semiconductor detector (ORTEC) and multi channel analyzer. We used both MAESTRO (ORTEC) and home made root based gui program (Theia) for data analyzing. The obtained experimental data values are compared with NUDAT energy values.

  5. Organic semiconductor density of states controls the energy level alignment at electrode interfaces

    PubMed Central

    Oehzelt, Martin; Koch, Norbert; Heimel, Georg

    2014-01-01

    Minimizing charge carrier injection barriers and extraction losses at interfaces between organic semiconductors and metallic electrodes is critical for optimizing the performance of organic (opto-) electronic devices. Here, we implement a detailed electrostatic model, capable of reproducing the alignment between the electrode Fermi energy and the transport states in the organic semiconductor both qualitatively and quantitatively. Covering the full phenomenological range of interfacial energy level alignment regimes within a single, consistent framework and continuously connecting the limiting cases described by previously proposed models allows us to resolve conflicting views in the literature. Our results highlight the density of states in the organic semiconductor as a key factor. Its shape and, in particular, the energy distribution of electronic states tailing into the fundamental gap is found to determine both the minimum value of practically achievable injection barriers as well as their spatial profile, ranging from abrupt interface dipoles to extended band-bending regions. PMID:24938867

  6. Energy pumping analysis of skating motion in a half pipe and on a level surface

    NASA Astrophysics Data System (ADS)

    Feng, Z. C.; Xin, Ming

    2015-01-01

    In this paper, an energy pumping mechanism for locomotion is analysed. The pumping is accomplished by exerting forces perpendicular to the direction of motion. The paper attempts to demonstrate an interesting application of the classical mechanics to two sporting events: a person skating in a half pipe and a person travelling on a level surface on a skateboard. The equations of motion based on simplified mechanical models are derived using the Lagrange mechanics. The energy-pumping phenomenon is revealed through numerical simulations with simple pumping actions. The result presented in this paper can be used as an interesting class project in undergraduate mechanics or physics courses. It also motivates potential new applications of energy pumping in many engineering fields.

  7. Complexity analysis of simulations with analytic bond-order potentials

    NASA Astrophysics Data System (ADS)

    Teijeiro, Carlos; Hammerschmidt, Thomas; Seiser, Bernhard; Drautz, Ralf; Sutmann, Godehard

    2016-02-01

    The modeling of materials at the atomistic level with interatomic potentials requires a reliable description of different bonding situations and relevant system properties. For this purpose, analytic bond-order potentials (BOPs) provide a systematic and robust approximation to density functional theory (DFT) and tight binding (TB) calculations at reasonable computational cost. This paper presents a formal analysis of the computational complexity of analytic BOP simulations, based on a detailed assessment of the most computationally intensive parts. Different implementation algorithms are presented alongside with optimizations for efficient numerical processing. The theoretical complexity study is complemented by systematic benchmarks of the scalability of the algorithms with increasing system size and accuracy level of the BOP approximation. Both approaches demonstrate that the computation of atomic forces in analytic BOPs can be performed with a similar scaling as the computation of atomic energies.

  8. Fat liquefaction: effect of low-level laser energy on adipose tissue.

    PubMed

    Neira, Rodrigo; Arroyave, José; Ramirez, Hugo; Ortiz, Clara Lucía; Solarte, Efrain; Sequeda, Federico; Gutierrez, Maria Isabel

    2002-09-01

    Low-level laser energy has been increasingly used in the treatment of a broad range of conditions and has improved wound healing, reduced edema, and relieved pain of various etiologies. This study examined whether 635-nm low-level lasers had an effect on adipose tissue in vivo and the procedural implementation of lipoplasty/liposuction techniques. The experiment investigated the effect of 635-nm, 10-mW diode laser radiation with exclusive energy dispersing optics. Total energy values of 1.2 J/cm(2), 2.4 J/cm(2), and 3.6 J/cm(2) were applied on human adipose tissue taken from lipectomy samples of 12 healthy women. The tissue samples were irradiated for 0, 2, 4, and 6 minutes with and without tumescent solution and were studied using the protocols of transmission electron microscopy and scanning electron microscopy. Nonirradiated tissue samples were taken for reference. More than 180 images were recorded and professionally evaluated. All microscopic results showed that without laser exposure the normal adipose tissue appeared as a grape-shaped node. After 4 minutes of laser exposure, 80 percent of the fat was released from the adipose cells; at 6 minutes of laser exposure, 99 percent of the fat was released from the adipocyte. The released fat was collected in the interstitial space. Transmission electron microscopic images of the adipose tissue taken at x60,000 showed a transitory pore and complete deflation of the adipocytes. The low-level laser energy affected the adipose cell by causing a transitory pore in the cell membrane to open, which permitted the fat content to go from inside to outside the cell. The cells in the interstitial space and the capillaries remained intact. Low-level laser-assisted lipoplasty has a significant impact on the procedural implementation of lipoplasty techniques. PMID:12172159

  9. Quasipotential equation for hydrogen isotopes. Muonic atoms. Ground state energy levels

    NASA Astrophysics Data System (ADS)

    Bakalov, D.

    1980-06-01

    The quasipotential for the electromagnetic interaction of two particles of spin {1}/{2} or 1 with arbitrary electromagnetic interaction of two particles of spin {1}/{2} or 1 with arbitrary electromagnetic structure is constructed in the one-photon approximation. Todorov's quasipotential equation is applied to calculate the ground state energy levels of the muonic atoms pμ, dμ and tμ with accuracy 10 -3 eV.

  10. Calculations of energy levels and lifetimes of low-lying states of barium and radium

    SciTech Connect

    Dzuba, V. A.; Ginges, J. S. M.

    2006-03-15

    We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations.

  11. Energy levels, radiative rates, and lifetimes for transitions in W XL

    SciTech Connect

    Aggarwal, Kanti M. Keenan, Francis P.

    2014-11-15

    Energy levels and radiative rates are reported for transitions in Br-like tungsten, W XL, calculated with the general-purpose relativistic atomic structure package (GRASP). Configuration interaction (CI) has been included among 46 configurations (generating 4215 levels) over a wide energy range up to 213 Ryd. However, for conciseness results are only listed for the lowest 360 levels (with energies up to ∼43 Ryd), which mainly belong to the 4s{sup 2}4p{sup 5},4s{sup 2}4p{sup 4}4d,4s{sup 2}4p{sup 4}4f,4s4p{sup 6},4p{sup 6}4d,4s4p{sup 5}4d,4s{sup 2}4p{sup 3}4d{sup 2}, and 4s{sup 2}4p{sup 3}4d4f configurations, and provided for four types of transitions, E1, E2, M1, and M2. Comparisons are made with existing (but limited) results. However, to fully assess the accuracy of our data, analogous calculations have been performed with the flexible atomic code, including an even larger CI than in GRASP. Our energy levels are estimated to be accurate to better than 0.02 Ryd, whereas results for radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions.

  12. Energy level formula for the Morse oscillator with an additional kinetic coupling potential

    NASA Astrophysics Data System (ADS)

    Fan, Hong-yi; Chen, Bo-zhan; Fan, Yue

    1996-02-01

    Based on the <η| representation which is the common eigenstate of the relative position x1 - x2 and the total momentum P1 + P2 of two particles we derive the energy level formula for a Morse oscillator with an additional kinetic coupling potential. The <η| representation seems to provide a direct and convenient approach for solving certain dynamical problems for two-body systems.

  13. Interfacial energy level bending in a crystalline p/p-type organic heterostructure

    SciTech Connect

    Zhu Feng; Grobosch, Mandy; Treske, Uwe; Knupfer, Martin; Huang Lizhen; Ji Shiliang; Yan Donghang

    2011-05-16

    A conduction channel was observed at the heterointerface of the crystalline p-type organic films copper phthalocyanine (CuPc) and 2,5-bis(4-biphenylyl) bithiophene (BP2T). Energy level bending at the interface is confirmed by photoemission spectroscopy, which verifies a charge transfer between CuPc and BP2T. This provides a further route to utilize interfacial electronic properties in functional devices and also documents the importance of reconsidering the interfacial electronic structure of organic heterostructures.

  14. Quantum cosmological Friedman models with a Yang-Mills field and positive energy levels

    NASA Astrophysics Data System (ADS)

    Gerhardt, Claus

    2010-02-01

    We prove the existence of a spectral resolution of the Wheeler-DeWitt equation when the matter field is provided by a Yang-Mills field, with or without mass term, if the spatial geometry of the underlying spacetime is homothetic to {\\bb R}^{3} . The energy levels of the resulting quantum model, i.e. the eigenvalues of the corresponding self-adjoint Hamiltonian with a pure point spectrum, are strictly positive. This work has been supported by the DFG.

  15. Detection of high-frequency energy level changes in speech and singing

    PubMed Central

    Monson, Brian B.; Lotto, Andrew J.; Story, Brad H.

    2014-01-01

    Previous work has shown that human listeners are sensitive to level differences in high-frequency energy (HFE) in isolated vowel sounds produced by male singers. Results indicated that sensitivity to HFE level changes increased with overall HFE level, suggesting that listeners would be more “tuned” to HFE in vocal production exhibiting higher levels of HFE. It follows that sensitivity to HFE level changes should be higher (1) for female vocal production than for male vocal production and (2) for singing than for speech. To test this hypothesis, difference limens for HFE level changes in male and female speech and singing were obtained. Listeners showed significantly greater ability to detect level changes in singing vs speech but not in female vs male speech. Mean differences limen scores for speech and singing were about 5 dB in the 8-kHz octave (5.6–11.3 kHz) but 8–10 dB in the 16-kHz octave (11.3–22 kHz). These scores are lower (better) than those previously reported for isolated vowels and some musical instruments. PMID:24437780

  16. The influence of interfacial energies and gravitational levels on the directionally solidified structures in hypermonotectic alloys

    NASA Astrophysics Data System (ADS)

    Sandlin, A. C.; Andrews, J. B.; Curreri, P. A.

    1988-11-01

    Several Cu-Pb-Al alloys were directionally solidified under one-g conditions and alternating high-g/low-g conditions in order to determine the influence of interfacial energies and gravitational levels on the resulting microstructures. The low-g conditions were obtained through use of NASA's KC-135 aircraft. In the Cu-Pb-Al system, changes in the Al content are known to result in variations in the interfacial energy relationships between the phases. Theory predicts that this should lead to a transition from an irregular to a regular, aligned microstructure in monotectic composition alloys. Four different hypermonotectic alloy compositions were used in this study in order to vary systematically the interfacial energies between the phases. Preliminary results indicate microstructural variations between control and flight samples and samples processed at different rates under both one-g and high-g/low-g conditions. In addition, directional solidification of low Al content alloys resulted in samples with coarse, irregular microstructures, as compared to finer, more aligned microstructures in alloys with high Al contents. This was seen in samples processed under both one-g and high-g/low-g conditions. The resulting structures have been related to interfacial energies, growth rates, and gravitational levels.

  17. Energy Performance Assessment of Radiant Cooling System through Modeling and Calibration at Component Level

    SciTech Connect

    Khan, Yasin; Mathur, Jyotirmay; Bhandari, Mahabir S

    2016-01-01

    The paper describes a case study of an information technology office building with a radiant cooling system and a conventional variable air volume (VAV) system installed side by side so that performancecan be compared. First, a 3D model of the building involving architecture, occupancy, and HVAC operation was developed in EnergyPlus, a simulation tool. Second, a different calibration methodology was applied to develop the base case for assessing the energy saving potential. This paper details the calibration of the whole building energy model to the component level, including lighting, equipment, and HVAC components such as chillers, pumps, cooling towers, fans, etc. Also a new methodology for the systematic selection of influence parameter has been developed for the calibration of a simulated model which requires large time for the execution. The error at the whole building level [measured in mean bias error (MBE)] is 0.2%, and the coefficient of variation of root mean square error (CvRMSE) is 3.2%. The total errors in HVAC at the hourly are MBE = 8.7% and CvRMSE = 23.9%, which meet the criteria of ASHRAE 14 (2002) for hourly calibration. Different suggestions have been pointed out to generalize the energy saving of radiant cooling system through the existing building system. So a base case model was developed by using the calibrated model for quantifying the energy saving potential of the radiant cooling system. It was found that a base case radiant cooling system integrated with DOAS can save 28% energy compared with the conventional VAV system.

  18. by ligand exchange: utilizing energy level alignment for efficiently reducing carrier rec ombination

    NASA Astrophysics Data System (ADS)

    Wang, Xia; Kou, Dong-Xing; Zhou, Wen-Hui; Zhou, Zheng-Ji; Wu, Si-Xin; Cao, Xuan

    2014-05-01

    In this work, we employed a convenient one-step synthesis method for synthesizing Cu2ZnSnSe4 (CZTSe) nanocrystals (NCs) in an excess selenium environment. This excess selenium situation enhanced the reaction of metal acetylacetonates with selenium, resulting in the burst nucleation of NCs at relatively low temperatures. The phase morphology and surface and optoelectronic properties of NCs before and after ligand exchange were discussed in depth. It was found that pure tetragonal-phase structure CZTSe NCs with approximately 1.7-eV bandgap could be synthesized. The removal of large organic molecules on CZTSe NCs after ligand exchange by S2- decreased the resistivity. The bandgap of the films after ligand exchange by 550°C selenization was also decreased due to better crystallinity. For potential application in CZTSe solar cells, we constructed an energy level diagram to explain the mutual effect between the absorption layer and CdS layer. Using cyclic voltammetry (CV) measurement, we found that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of CZTSe films shifted down after ligand exchange. After energy level alignment at the CdS/CZTSe interface, a type I band alignment structure was more conveniently formed after ligand exchange. This structure acted as the barrier against injection electrons from ZnO to the CZTSe layer, and recombination would subsequently be depressed.

  19. Pronounced polarization-induced energy level shifts at boundaries of organic semiconductor nanostructures

    PubMed Central

    Cochrane, K. A.; Schiffrin, A.; Roussy, T. S.; Capsoni, M.; Burke, S. A.

    2015-01-01

    Organic semiconductor devices rely on the movement of charge at and near interfaces, making an understanding of energy level alignment at these boundaries an essential element of optimizing materials for electronic and optoelectronic applications. Here we employ low temperature scanning tunneling microscopy and spectroscopy to investigate a model system: two-dimensional nanostructures of the prototypical organic semiconductor, PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) adsorbed on NaCl (2 ML)/Ag(111). Pixel-by-pixel scanning tunneling spectroscopy allows mapping of occupied and unoccupied electronic states across these nanoislands with sub-molecular spatial resolution, revealing strong electronic differences between molecules at the edges and those in the centre, with energy level shifts of up to 400 meV. We attribute this to the change in electrostatic environment at the boundaries of clusters, namely via polarization of neighbouring molecules. The observation of these strong shifts illustrates a crucial issue: interfacial energy level alignment can differ substantially from the bulk electronic structure in organic materials. PMID:26440933

  20. Pronounced polarization-induced energy level shifts at boundaries of organic semiconductor nanostructures.

    PubMed

    Cochrane, K A; Schiffrin, A; Roussy, T S; Capsoni, M; Burke, S A

    2015-01-01

    Organic semiconductor devices rely on the movement of charge at and near interfaces, making an understanding of energy level alignment at these boundaries an essential element of optimizing materials for electronic and optoelectronic applications. Here we employ low temperature scanning tunneling microscopy and spectroscopy to investigate a model system: two-dimensional nanostructures of the prototypical organic semiconductor, PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) adsorbed on NaCl (2 ML)/Ag(111). Pixel-by-pixel scanning tunneling spectroscopy allows mapping of occupied and unoccupied electronic states across these nanoislands with sub-molecular spatial resolution, revealing strong electronic differences between molecules at the edges and those in the centre, with energy level shifts of up to 400 meV. We attribute this to the change in electrostatic environment at the boundaries of clusters, namely via polarization of neighbouring molecules. The observation of these strong shifts illustrates a crucial issue: interfacial energy level alignment can differ substantially from the bulk electronic structure in organic materials. PMID:26440933

  1. A new classification of the amino acid side chains based on doublet acceptor energy levels.

    PubMed Central

    Sneddon, S F; Morgan, R S; Brooks, C L

    1988-01-01

    We describe a new classification of the amino acid side chains based on the potential energy level at which each will accept an extra (doublet) electron. The doublet acceptor energy level, and the doublet acceptor orbital were calculated using semiempirical INDO/2-UHF molecular orbital theory. The results of these calculations show that the side chains fall into four groups. We have termed these groups repulsive, insulating, semiconducting, and attractive in accordance with where each lies on the relative energy scale. We use this classification to examine the role of residues between the donor and acceptor in modulating the rate and mechanism of electron transfer in proteins. With the calculated acceptor levels, we construct a potential barrier for those residues between the donor and acceptor. It is the area beneath this barrier that determines the decay of electronic coupling between donor and acceptor, and thus the transfer rate. We have used this schematic approach to characterize the four electron transfer pathways in myoglobin recently studied by Mayo et al. (Mayo, S.L., W.R. Ellis, R.J. Crutchley, and H.B. Gray. 1986. Science [Wash. DC]. 233:948-952). PMID:3342271

  2. Effect of acidity on the energy level of curcumin dye extracted from Curcuma longa L.

    NASA Astrophysics Data System (ADS)

    Agustia, Yuda Virgantara; Suyitno, Arifin, Zainal; Sutanto, Bayu

    2016-03-01

    The purpose of this research is to investigate the effect of acidity on the energy level of curcumin dye. The natural dye, curcumin, was synthesized from Curcuma longa L. using a simple extraction technique. The purification of curcumin dye was conducted in a column of chromatography and its characteristics were studied. Next, the purified curcumin dye was added by benzoic acids until various acidities of 3.0, 3.5, 4.0, 4.5, and 5.0. The absorbance spectra and the functionality groups found in the dyes were detected by ultraviolet-visible spectroscopy and Fourier-transform infrared spectroscopy, respectively. Meanwhile, the energy level of the dyes, EHOMO and ELUMO was measured by cyclic voltammetry. The best energy level of curcumin dye was achieved at pH 3.5 where Ered = -0.37V, ELUMO = -4.28 eV, Eox = 1.15V, EHOMO = -5.83 eV, and Eband gap = 1.55 eV. Therefore, the purified curcumin dye added by benzoic acid was promising for sensitizing the dye-sensitized solar cells.

  3. Knee joint function and the energy cost of level walking in soccer players

    PubMed Central

    Tofts, L. J.; Stanley, C. S.; Barnett, T. G.; Logan, J. G.

    1998-01-01

    OBJECTIVES: To study self reported knee joint problems and the energy costs of level walking in soccer players. METHODS: Seventeen soccer players and twelve control subjects between 18 and 27 years old participated in the study. A questionnaire was used to establish the amount of participation in soccer and the frequency and extent of knee injuries. The physiological cost index (PCI) was used as an index of the energy costs of level walking. RESULTS: Soccer players had a significantly higher PCI than control subjects (p = 0.0001). Control subjects had a mean (SD) PCI of 0.23 (0.06) beats/m and soccer players had a mean PCI of 0.42 (0.12) beats/m. Some 82% of the soccer players experienced knee joint problems, whereas only 25% of the control group had problems. CONCLUSIONS: This study shows that college soccer players have a higher rate of self reported knee problems and higher energy costs of level walking than people who do not play soccer. 




 PMID:9631219

  4. Crystal field parameters and energy levels scheme of trivalent chromium doped BSO

    SciTech Connect

    Petkova, P.; Andreici, E.-L.; Avram, N. M.

    2014-11-24

    The aim of this paper is to give an analysis of crystal field parameters and energy levels schemes for the above doped material, in order to give a reliable explanation for experimental data. The crystal field parameters have been modeled in the frame of Exchange Charge Model (ECM) of the crystal field theory, taken into account the geometry of systems, with actually site symmetry of the impurity ions. The effect of the charges of the ligands and covalence bonding between chromium cation and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the crystal field parameters we simulated the scheme of energy levels of chromium ions by diagonalizing the matrix of the Hamiltonian of the doped crystal. The obtained energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison with experiment shows that the results are quite satisfactory which justify the model and simulation scheme used for the title system.

  5. Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning

    PubMed Central

    Schlesinger, R.; Bianchi, F.; Blumstengel, S.; Christodoulou, C.; Ovsyannikov, R.; Kobin, B.; Moudgil, K.; Barlow, S.; Hecht, S.; Marder, S.R.; Henneberger, F.; Koch, N.

    2015-01-01

    The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach. PMID:25872919

  6. Low-level exposures: some implications for the U.S. Department of Energy.

    PubMed Central

    Beall, J R

    1998-01-01

    The U.S. Department of Energy (U.S. DOE) maintains several programs to study and understand the health and environmental effects of exposure to low levels of energy-related agents. These programs include research to understand the mechanisms of action of agents of concern and to assess the risks associated with exposures of people and ecological systems to these agents. They also include implementing appropriate occupational safety and health standards and remediating waste sites to environmental standards. These programs require that the U.S. DOE pursue a realistic understanding of the effects of exposures to small amounts of energy-related agents. The largest of these programs involves hazardous waste remediation and includes potentially harmful exposures to low levels of numerous agents. The U.S. DOE conducts research to establish the scientific bases for the realistic assessment of risks of exposure to such wastes. As part of the U.S. DOE efforts to understand the risks of low-level exposures to hazardous waste, the Office of Health and Environmental Research and the Office of Environmental Management recently launched a broad cooperative program. It is comprised of research projects in nine general scientific areas and includes research on the health impacts and risk estimation of exposure to low levels of hazardous wastes. Projects for this new cooperative research program were selected from 610 applications and totaled approximately $47 million in fiscal year 1996. This program marks a new approach by using basic research to reduce cleanup costs and to develop scientific foundations for advances in environmental technologies. The research will also examine the effects of exposure to low levels of chemical and radiological wastes. PMID:9539034

  7. Modeling plant-level industrial energy demand with the Manufacturing Energy Consumption Survey (MECS) database and the Longitudinal Research Database (LRD)

    SciTech Connect

    Boyd, G.A.; Neifer, M.J.; Ross, M.H.

    1992-08-01

    This report discusses Phase 1 of a project to help the US Department of Energy determine the applicability of the Manufacturing Energy Consumption Survey (MECS) database and the Longitudinal Research Database (LRD) for industrial modeling and analysis. Research was conducted at the US Bureau of the Census; disclosure of the MECS/LRD data used as a basis for this report was subject to the Bureau`s confidentiality restriction. The project is designed to examine the plant-level energy behavior of energy-intensive industries. In Phase 1, six industries at the four-digit standard industrial classification (SIC) level were studied. The utility of analyzing four-digit SIC samples at the plant level is mixed, but the plant-level structure of the MECS/LRD makes analyzing samples disaggregated below the four-digit level feasible, particularly when the MECS/LRD data are combined with trade association or other external data. When external data are used, the validity of using value of shipments as a measure of output for analyzing energy use can also be examined. Phase 1 results indicate that technical efficiency and the distribution of energy intensities vary significantly at the plant level. They also show that the six industries exhibit monopsony-like behavior; that is, energy prices vary significantly at the plant level, with lower prices being correlated with a higher level of energy consumption. Finally, they show to what degree selected energy-intensive products are manufactured outside their primary industry.

  8. Competing on analytics.

    PubMed

    Davenport, Thomas H

    2006-01-01

    We all know the power of the killer app. It's not just a support tool; it's a strategic weapon. Companies questing for killer apps generally focus all their firepower on the one area that promises to create the greatest competitive advantage. But a new breed of organization has upped the stakes: Amazon, Harrah's, Capital One, and the Boston Red Sox have all dominated their fields by deploying industrial-strength analytics across a wide variety of activities. At a time when firms in many industries offer similar products and use comparable technologies, business processes are among the few remaining points of differentiation--and analytics competitors wring every last drop of value from those processes. Employees hired for their expertise with numbers or trained to recognize their importance are armed with the best evidence and the best quantitative tools. As a result, they make the best decisions. In companies that compete on analytics, senior executives make it clear--from the top down--that analytics is central to strategy. Such organizations launch multiple initiatives involving complex data and statistical analysis, and quantitative activity is managed atthe enterprise (not departmental) level. In this article, professor Thomas H. Davenport lays out the characteristics and practices of these statistical masters and describes some of the very substantial changes other companies must undergo in order to compete on quantitative turf. As one would expect, the transformation requires a significant investment in technology, the accumulation of massive stores of data, and the formulation of company-wide strategies for managing the data. But, at least as important, it also requires executives' vocal, unswerving commitment and willingness to change the way employees think, work, and are treated.

  9. Nonlocal effects in double fishnet metasurfaces nanostructured at deep subwavelength level as a path toward simultaneous sensing of multiple chemical analytes

    NASA Astrophysics Data System (ADS)

    Tanasković, Dragan; Obradov, Marko; Jakšić, Olga; Jakšić, Zoran

    2016-01-01

    Nanoplasmonic devices are among the most sensitive chemical sensors, with sensitivities reaching the single-molecule level. An especially convenient class of such sensors is that based on metasurfaces with subwavelength nanoholes, examples being extraordinary optical transmission arrays and double fishnet structures. Such structures ensure operation both in transmission and reflection mode and ensure high sensitivities and excellent coupling with external readout. In this paper we consider the possibility to tailor the response of aperture-based sensor structures by modifying the geometry of nanoholes at the deep subwavelength level through ensuring controlled use of nonlocal effects. We investigate the case where nonlocality is achieved by modifying the basic metamaterial fishnet structure (a metal-dielectric-metal sandwich with rectangular openings) by superposing additional subwavelength patterns, ensuring the appearance of new optical modes. The obtained unit cell superstructure will have multiple tailorable spectral peaks that will increase the selectivity at different wavelengths. The finite elements method was used for simulations of the proposed structures. As an example, we applied our results to the case of a benzene sensor, showing that its spectral properties and selectivity can be tuned by modifying geometry at a deep subwavelength scale. The obtained custom-designed spectral selectivity is convenient for multianalyte chemical sensing using a single structure.

  10. The analytic renormalization group

    NASA Astrophysics Data System (ADS)

    Ferrari, Frank

    2016-08-01

    Finite temperature Euclidean two-point functions in quantum mechanics or quantum field theory are characterized by a discrete set of Fourier coefficients Gk, k ∈ Z, associated with the Matsubara frequencies νk = 2 πk / β. We show that analyticity implies that the coefficients Gk must satisfy an infinite number of model-independent linear equations that we write down explicitly. In particular, we construct "Analytic Renormalization Group" linear maps Aμ which, for any choice of cut-off μ, allow to express the low energy Fourier coefficients for |νk | < μ (with the possible exception of the zero mode G0), together with the real-time correlators and spectral functions, in terms of the high energy Fourier coefficients for |νk | ≥ μ. Operating a simple numerical algorithm, we show that the exact universal linear constraints on Gk can be used to systematically improve any random approximate data set obtained, for example, from Monte-Carlo simulations. Our results are illustrated on several explicit examples.

  11. Strategic planning at the national level: Evaluating and ranking energy projects by environmental impact

    SciTech Connect

    Thorhallsdottir, Thora Ellen . E-mail: theth@hi.is

    2007-08-15

    A method for evaluating and ranking energy alternatives based on impact upon the natural environment and cultural heritage was developed as part of the first phase of an Icelandic framework plan for the use of hydropower and geothermal energy. The three step procedure involved assessing i) site values and ii) development impacts within a multi-criteria analysis, and iii) ranking the alternatives from worst to best choice from an environmental-cultural heritage point of view. The natural environment was treated as four main classes (landscape + wilderness, geology + hydrology, species, and ecosystem/habitat types + soils), while cultural heritage constituted one class. Values and impacts were assessed within a common matrix with 6 agglomerated attributes: 1) diversity, richness, 2) rarity, 3) size (area), completeness, pristineness, 4) information (epistemological, typological, scientific and educational) and symbolic value, 5) international responsibility, and 6) scenic value. Standardized attribute scores were used to derive total class scores whose weighted sums yielded total site value and total impact. The final output was a one-dimensional ranking obtained by Analytical Hierarchical Process considering total predicted impacts, total site values, risks and uncertainties as well as special site values. The value/impact matrix is compact (31 cell scores) but was considered to be of sufficient resolution and has the advantage of facilitating overview and communication of the methods and results. The classes varied widely in the extent to which value assessments could be based on established scientific procedures and the project highlighted the immense advantage of an internationally accepted frame of reference, first for establishing the theoretical and scientific foundation, second as a tool for evaluation, and third for allowing a global perspective.

  12. Spectrum and energy levels of the Yb4+ free ion (Yb V)

    NASA Astrophysics Data System (ADS)

    Meftah, Ali; Wyart, Jean-François; Tchang-Brillet, Wan-Ü. Lydia; Blaess, Christophe; Champion, Norbert

    2013-10-01

    The spectrum of ionized ytterbium produced by a sliding spark source was recorded on the 10 m high resolution vacuum ultraviolet normal-incidence spectrograph of the Meudon Observatory. About 1080 lines attributed to Yb V, hitherto unknown, have been identified. The analysis of this spectrum established all the energy levels of the ground configuration 4f12 and, respectively 174, 12 and 43 levels of the excited configurations 4f115d,4f116s and 4f116p. The theoretical calculations by means of the Cowan codes included a least-squares optimization of the relevant radial parameters by minimizing the differences between calculated and experimental level energies, which led to mean errors of 55 cm-1 for the 56 even parity levels and 51 cm-1 for the 186 odd parity ones. Interactions with the unknown core-excited configurations 5p54f13, 5p54f126p, 5p54f125d and 5p54f126s were taken into account.

  13. Level of energy restriction alters body condition score and morphometric profile in obese Shetland ponies.

    PubMed

    Bruynsteen, L; Moons, C P H; Janssens, G P J; Harris, P A; Vandevelde, K; Lefère, L; Duchateau, L; Hesta, M

    2015-10-01

    Due to the high prevalence of obesity in some horses and ponies (especially in the leisure horse sector), effective and safe weight loss strategies are required. The present study evaluated the effect of two different energy restriction rates on physical, morphometric and welfare parameters in 18 obese (body condition score [BCS] 7-9/9) Shetland geldings. The trial was divided into three periods: (1) a 4 week adaptation period, during which the maintenance energy intakes to maintain a stable obese bodyweight were determined (100% MERob); (2) a 16.5-week weight loss period during which the ponies were randomly divided into three groups (n = 6/group) comprising a control group (CONTROL), moderate energy restricted (MOD), and severe energy restricted (SEV) groups that were respectively fed at 100%, 80% and 60% of their individual MERob; and (3) a 3 week follow up period in which the ponies were again fed at their outset individual 100% MERob. Between the start and end of the weight loss period, significant pairwise differences between the three treatment groups were seen for bodyweight, BCS, heart girth, belly girth, and relative ultrasound fat depth at the level of loin and ribs at several time points (P < 0.05). The higher energy restriction was associated with a faster decrease in BCS, tail head, and heart plus belly girth, but no gastric ulcers or stereotypic behaviours were seen. PMID:26117272

  14. Contrasting energy pathways at the community level as a consequence of regime shifts.

    PubMed

    Xu, Jun; Wen, Zhourui; Ke, Zhixin; Zhang, Meng; Zhang, Min; Guo, Nichun; Hansson, Lars-Anders; Xie, Ping

    2014-05-01

    Ecological regime shifts typically result in abrupt changes in ecosystem structure through several trophic levels, which leads to rapid ecosystem reconfiguration between regimes. An interesting aspect of the impact of regime shift is that alternative regimes may induce distinct shifts in energy pathways; these have been less tested than structural changes. This paper addresses this by using stable isotopes to establish the energy pathways in fish communities. We specifically focus on the impact of regime shift on changes of the energy pathways, and how the magnitude and direction of these changes affect the local community. We found that energy pathways significantly varied among the planktivorous, benthivorous, and piscivorous trophic guilds as a result of the alternative regimes. The regime shift from a clear to a turbid state altered the food web towards planktonic energy pathways and truncated food chain length, which is indicative of less ecological efficiency. This was confirmed by the adaptive foraging strategies of prevalent omnivores in the current communities. These structural and functional characteristics of trophic interactions might not facilitate classic trophic cascading effects in such a turbid regime and suppress the system's response to environmental changes, e.g., nutrient loading, and restoration efforts in turbid to clear water regime shifts.

  15. An analysis of Renewable Portfolio Standard policy formulation and its influence on state level energy prices

    NASA Astrophysics Data System (ADS)

    McCollester, Peter Colin

    Over the past two decades, environmental concern has crept to the forefront of the world policy agenda. This concern has manifested itself differently throughout the world. In the United States, this has come in the form of Renewable Portfolio Standards (RPS) which have become one of the primary policy tools which states use to encourage renewable energy generation. The advent of RPS has spurred intense debate at a federal and state level, centering on the economic merits of promoting renewable energy generation. Detractors argue that RPS will raise electricity rates, since generation from renewable sources is typically costlier than energy generated from fossil fuels. At this point, evidence to the relationship between RPS on electricity prices remains unclear. Researchers have attempted to understand this relationship through a variety of means. The most common being regression based models, which utilize readily available United States Energy Information Agency (US EIA) data, and have uncovered a number of important independent variables which are incorporated into the model in this study. Examples include personal income, state population, and deregulation of an energy market. In addition to empirical studies, the National Renewable Energy Laboratory (NREL) has created complex mathematical models which generate scenario projections based on a number of assumptions. While interesting, these are forward looking tools and as such have not yielded a tremendous amount of insight into the underlying policy mechanics of RPS. A challenge of addressing this topic which is worth noting is that much of the research available which analyzes the merits of RPS caters to distinct political or private sector agendas. The research gathered for this study is comprehensive, and attempts to avoid studies with any clear political, ideological, or financial motivation. Using the insights from previous researchers this study develops a rigorous fixed effects regression model to

  16. Energy levels, lifetimes, and transition probabilities for Mn XII and Ge XIX

    SciTech Connect

    El-Sayed, Fatma

    2014-09-15

    Energy levels, transition probabilities, oscillator strengths, line strengths, and lifetimes have been calculated for silicon-like manganese and germanium, Mn XII and Ge XIX. The configurations 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s3p{sup 2}3d, and 3p{sup 4} were used in the calculations and 88 fine-structure levels were obtained. The fully relativistic GRASP code has been adopted, and results are reported for all electric dipole, electric quadrupole, magnetic dipole, and magnetic quadrupole transitions among levels of Mn XII and Ge XIX. Comparisons have been made with available theoretical and experimental results.

  17. Energy level alignment at the methylammonium lead iodide/copper phthalocyanine interface

    SciTech Connect

    Chen, Shi; Goh, Teck Wee; Sum, Tze Chien E-mail: Tzechien@ntu.edu.sg; Sabba, Dharani; Chua, Julianto; Mathews, Nripan; Huan, Cheng Hon Alfred E-mail: Tzechien@ntu.edu.sg

    2014-08-01

    The energy level alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/copper phthalocyanine (CuPc) interface is investigated by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). XPS reveal a 0.3 eV downward band bending in the CuPc film. UPS validate this finding and further reveal negligible interfacial dipole formation – verifying the viability of vacuum level alignment. The highest occupied molecular orbital of CuPc is found to be closer to the Fermi level than the valance band maximum of CH{sub 3}NH{sub 3}PbI{sub 3}, facilitating hole transfer from CH{sub 3}NH{sub 3}PbI{sub 3} to CuPc. However, subsequent hole extraction from CuPc may be impeded by the downward band bending in the CuPc layer.

  18. Nuclear level density of even-even nuclei with temperature-dependent pairing energy

    NASA Astrophysics Data System (ADS)

    Dehghani, V.; Alavi, S. A.

    2016-10-01

    The influence of using a temperature-dependent pairing term on the back-shifted Fermi gas (BSFG) model of nuclear level density of some even-even nuclei has been investigated. We have chosen an approach to determine the adjustable parameters from theoretical calculations, directly. The exact Ginzburg-Landau (EGL) theory was used to determine the temperature-dependent pairing energy as back-shifted parameter of the BSFG model. The level density parameter of the BSFG model has been determined through the Thomas-Fermi approximation. The level densities of 96Mo, 106,112Cd, 106,108Pd, 164Dy, 232Th, 238U and heat capacities of 96Mo and 164Dy nuclei were calculated. Good agreement between theory and experiment was observed.

  19. Evaluation of an analytical methodology using QuEChERS and GC-SQ/MS for the investigation of the level of pesticide residues in Brazilian melons.

    PubMed

    da Silva Sousa, Jonas; de Castro, Rubens Carius; de Albuquerque Andrade, Gilliane; Lima, Cleidiane Gomes; Lima, Lucélia Kátia; Milhome, Maria Aparecida Liberato; do Nascimento, Ronaldo Ferreira

    2013-12-01

    A multiresidue method based on the sample preparation by modified QuEChERS and detection by gas chromatography coupled to single quadruple mass spectrometers (GC-SQ/MS) was used for the analysis of 35 multiclass pesticides in melons (Cucumis melo inodorus) produced in Ceara-Brazil. The rates of recovery for pesticides studied were satisfactory (except for the etridiazole), ranging from 85% to 117% with a relative standard deviation (RSD) of less than 15%, at concentrations between 0.05 and 0.20 mg kg(-1). The limit of quantification (LOQ) for most compounds was below the MRLs established in Brazil. The combined relative uncertainty (Uc) and expanded uncertainty (Ue) was determined using repeatability, recovery and calibration curves data for each pesticide. Analysis of commercial melons samples revealed the presence of pesticides bifenthrin and imazalil at levels below the MRLs established by ANVISA, EU and USEPA.

  20. [The assessment of the risk due to the manual lifting of patients: the initial descriptive and analytical results on exposure levels].

    PubMed

    Menoni, O; Battevi, N; Colombini, D; Ricci, M G; Occhipinti, E; Zecchi, G

    1999-01-01

    The paper reports the results of risk evaluation of patient lifting or moving obtained from a multicentre study on 216 wards, for both acute hospital patients and in geriatric residences. In all situations the exposure to patient lifting was assessed using a concise index (MAPO). Analysis of the results showed that only 9% of the workers could be considered as exposed to negligible risk (MAPO Index = 0-1.5); of these 95.7% worked in hospital wards and only 4.3% in geriatric wards. A further confirmation of the higher level of exposure of workers in long-term hospitalization was that 42.3% were exposed to elevated levels (MAPO Index > 5) compared with 27.7% observed in hospital ward workers. The mean values of the exposure index were 6.8 for hospital wards and 9.64 for geriatric residences and, although much higher in the latter, both categories showed high exposure. In the orthopaedic departments of the hospitals the values were higher than in the geriatric wards (MAPO Index = 10.1); medical and surgical departments showed values similar to the mean values observed in the geriatric wards. These high values were due to: severe shortage of equipment life lifting devices (95.5%) and minor aids (99.5%), partial inadequacy of the working environment (69.2%), poor training and information (96.1% lacking); only the supply of wheelchairs was adequate (65.8%). All of which points to an almost generalized non-observance of the regulations listed under Chapter V of Law No. 626/94. However, the proposed method of evaluation allows anyone who has to carry out prevention and improvement measures to identify priority criteria specifically aimed at the individual factors taken into consideration. By simulating an intervention for improvement aimed at equipment and training, 96% of the wards would be included in the negligible exposure class (MAPO Index 0-1.5).