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.
NASA Astrophysics Data System (ADS)
Tamandani, Shahryar; Darvish, Ghafar; Faez, Rahim
2016-01-01
In this paper by solving Dirac equation, we present an analytical solution to calculate energy levels and wave functions of mono- and bilayer graphene quantum dots. By supposing circular quantum dots, we solve Dirac equation and obtain energy levels and band gap with relations in a new closed and practical form. The energy levels are correlated with a radial quantum number and radius of quantum dots. In addition to monolayer quantum dots, AA- and AB-stacked bilayer quantum dots are investigated and their energy levels and band gap are calculated as well. Also, we analyze the influence of the quantum dots size on their energy spectrum. It can be observed that the band gap decreases as quantum dots' radius increases. On the other hand, increase in the band gap is more in AB-stacked bilayer quantum dots. Using the obtained relations, the band gap is obtained in each state. Comparing the energy spectra obtained from the tight-binding approximation with those of our obtained relations shows that the behavior of the energies as function of the dot size is qualitatively similar, but in some cases, quantitative differences can be seen. As quantum dots radius increases, the analytical results approach to the tight-binding method results.
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.
Marquardt, Roberto; Sagui, Kenneth; Zheng, Jingjing; Thiel, Walter; Luckhaus, David; Yurchenko, Sergey; Mariotti, Fabio; Quack, Martin
2013-08-15
The analytical, full-dimensional, and global representation of the potential energy surface of NH(3) in the lowest adiabatic electronic state developed previously (Marquardt, R.; et al. J. Phys. Chem. B 2005, 109, 8439–8451) is improved by adjustment of parameters to an enlarged set of electronic energies from ab initio calculations using the coupled cluster method with single and double substitutions and a perturbative treatment of connected triple excitations (CCSD(T)) and the method of multireference configuration interaction (MRCI). CCSD(T) data were obtained from an extrapolation of aug-cc-pVXZ results to the basis set limit (CBS), as described in a previous work (Yurchenko, S.N.; et al. J. Chem. Phys 2005, 123, 134308); they cover the region around the NH3 equilibrium structures up to 20,000 hc cm(–1). MRCI energies were computed using the aug-cc-pVQZ basis to describe both low lying singlet dissociation channels. Adjustment was performed simultaneously to energies obtained from the different ab initio methods using a merging strategy that includes 10,000 geometries at the CCSD(T) level and 500 geometries at the MRCI level. Characteristic features of this improved representation are NH3 equilibrium geometry r(eq)(NH(3)) ≈ 101.28 pm, α(eq)(NH(3)) ≈ 107.03°, the inversion barrier at r(inv)(NH(3)) ≈ 99.88 pm and 1774 hc cm(–1) above the NH(3) minimum, and dissociation channel energies 41,051 hc cm(–1) (for NH(3) → ((2)B(2))NH(2) + ((2)S(1/2))H) and 38,450 hc cm(–1) (for NH(3) → ((3)Σ(–))NH +((1)Σ(g)(+))H(2)); the average agreement between calculated and experimental vibrational line positions is 11 cm(–1) for (14)N(1)H(3) in the spectral region up to 5000 cm(–1). A survey of our current knowledge on the vibrational spectroscopy of ammonia and its isotopomers is also given. PMID:23688044
NASA Astrophysics Data System (ADS)
Fouillant, C.; Alibert, C.
1994-06-01
Many articles on the determination of the energy levels of a symmetric rectangular quantum well (SRQW) have been published in this Journal over the past 20 years. Standard textbooks of quantum mechanics as well as research papers offer graphical solutions. Exercises on quantum well (QW) remain rather difficult for students, because transcendental equations must be solved with boundaries at which the solution will be discontinuous. Numerical solutions generally determine the energy (En), assuming that the thickness is known, for each level number n. In this note, we show that the width L of an SRQW can be expressed directly as a function of the energy En for n=0,1,2,3,... .
Analytic and Informational Support for State-Level Academic Planning.
ERIC Educational Resources Information Center
Caruthers, J. Kent; Orwig, Melvin D.
Any state-level postsecondary education agency could perform its job more effectively through discriminate use of the available technology of informational and analytic planning approaches. The paper attempts to increase an awareness of how data, analytic techniques, and their product information should be used to assist state-level academic…
Analytic solution and pulse area theorem for three-level atoms
NASA Astrophysics Data System (ADS)
Shchedrin, Gavriil; O'Brien, Chris; Rostovtsev, Yuri; Scully, Marlan O.
2015-12-01
We report an analytic solution for a three-level atom driven by arbitrary time-dependent electromagnetic pulses. In particular, we consider far-detuned driving pulses and show an excellent match between our analytic result and the numerical simulations. We use our solution to derive a pulse area theorem for three-level V and Λ systems without making the rotating wave approximation. Formulated as an energy conservation law, this pulse area theorem can be used to understand pulse propagation through three-level media.
A Three Level Analytic Model for Alkali Vapor Lasers
Hager, Gordon D.; Perram, Glen P.
2010-10-08
A three level analytic model for optically pumped alkali metal vapor lasers is developed considering the steady-state rate equations for the longitudinally averaged number densities of the ground {sup 2}S{sub 1/2} and first excited {sup 2}P{sub 1/2} and {sup 2}P{sub 3/2} states. The threshold pump intensity includes both the requirements to fully bleach the pump transition and exceed optical losses, typically about 200 W/cm{sup 2}. Slope efficiency depends critically on the fraction of incident photons absorbed and the overlap of pump and resonator modes, approaching the quantum efficiency of 0.95-0.98, depending on alkali atom. For efficient operation, the collisional relaxation between the two upper levels should be fast relative to stimulated emission. By assuming a statistical distribution between the upper levels, the limiting analytic solution for the quasi-two level system is achieved. Application of the model and comparisons to recent laser demonstrations is presented.
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
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.
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.
Analytical gradients for excitation energies from frozen-density embedding.
Kovyrshin, Arseny; Neugebauer, Johannes
2016-08-21
The formulation of analytical excitation-energy gradients from time-dependent density functional theory within the frozen-density embedding framework is presented. In addition to a comprehensive mathematical derivation, we discuss details of the numerical implementation in the Slater-function based Amsterdam Density Functional (ADF) program. Particular emphasis is put on the consistency in the use of approximations for the evaluation of second- and third-order non-additive kinetic-energy and exchange-correlation functional derivatives appearing in the final expression for the excitation-energy gradient. We test the implementation for different chemical systems in which molecular excited-state potential-energy curves are affected by another subsystem. It is demonstrated that the analytical implementation for the evaluation of excitation-energy gradients yields results in close agreement with data from numerical differentiation. In addition, we show that our analytical results are numerically more stable and thus preferable over the numerical ones. PMID:26996970
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.
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:...
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.
Electron energy distribution in a dusty plasma: analytical approach.
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. PMID:26465570
Analytical theory of strongly correlated Wigner crystals in the lowest Landau level
NASA Astrophysics Data System (ADS)
Rhim, Jun-Won; Jain, Jainendra K.; Park, Kwon
2015-09-01
In this work, we present an analytical theory of strongly correlated Wigner crystals (WCs) in the lowest Landau level (LLL) by constructing an approximate, but accurate effective two-body interaction for composite fermions (CFs) participating in the WCs. This requires integrating out the degrees of freedom of all surrounding CFs, which we accomplish analytically by approximating their wave functions by delta functions. This method produces energies of various strongly correlated WCs that are in excellent agreement with those obtained from the Monte Carlo simulation of the full CF crystal wave functions. We compute the compressibility of the strongly correlated WCs in the LLL and predict discontinuous changes at the phase boundaries separating different crystal phases.
21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.
Code of Federal Regulations, 2010 CFR
2010-04-01
... 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...
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...
Data and Analytics to Inform Energy Retrofit of High Performance Buildings
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
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…
NASA Astrophysics Data System (ADS)
Yun, Dong-Jin; Chung, JaeGwan; Kim, Seong Heon; Kim, Yongsu; Park, SungHoon; Seol, Minsu; Heo, Sung
2015-11-01
Poly(3, 4-ethylenedioxythiophene) (PEDOT) polymerized with poly(4-styrenesulfonate) (PSS) is one of the most widely used conducting organic electrodes owing to its outstanding optical/electrical properties and high work function. Because its work function depends significantly on the molecular arrangements between PEDOT and PSS molecules on the surface, the contact position of PEDOT:PSS films on organic semiconductors (OSCs) must also be an essential consideration. However, existing analysis methods based on in situ deposition/analysis are limited in their ability to accurately investigate the electronic structures of the buried interface regions under the solution-processed electrode or OSC layer in organic devices. Therefore, to overcome such limitations, we propose a top-down method based on photoemission spectroscopy analysis combined with Ar gas cluster ion beam (GCIB) sputtering. Through this method, both energy-level alignments and molecular distributions at various OSC/electrode interfaces can be successfully characterized without reference to any deposition process.
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.
CoNNECT: Data Analytics for Energy Efficient Communities
Omitaomu, Olufemi A; Bhaduri, Budhendra L; Kodysh, Jeffrey B
2012-01-01
Energy efficiency is the lowest cost option being promoted for achieving a sustainable energy policy. Thus, there have been some innovations to reduce residential and commercial energy usage. There have also been calls to the utility companies to give customers access to timely, useful, and actionable information about their energy use, in order to unleash additional innovations in homes and businesses. Hence, some web-based tools have been developed for the public to access and compare energy usage data. In order to advance on these efforts, we propose a data analytics framework called Citizen Engagement for Energy Efficient Communities (CoNNECT). On the one hand, CoNNECT will help households to understand (i) the patterns in their energy consumption over time and how those patterns correlate with weather data, (ii) how their monthly consumption compares to other households living in houses of similar size and age within the same geographic areas, and (iii) what other customers are doing to reduce their energy consumption. We hope that the availability of such data and analysis to the public will facilitate energy efficiency efforts in residential buildings. These capabilities formed the public portal of the CoNNECT framework. On the other hand, CoNNECT will help the utility companies to better understand their customers by making available to the utilities additional datasets that they naturally do not have access to, which could help them develop focused services for their customers. These additional capabilities are parts of the utility portal of the CoNNECT framework. In this paper, we describe the CoNNECT framework, the sources of the data used in its development, the functionalities of both the public and utility portals, and the application of empirical mode decomposition for decomposing usage signals into mode functions with the hope that such mode functions could help in clustering customers into unique groups and in developing guidelines for energy
Model for analytical calculation of nuclear photoabsorption at intermediate energies
NASA Astrophysics Data System (ADS)
Hütt, M.-Th.; Milstein, A. I.; Schumacher, M.
1997-02-01
The universal curve {σ}/{A} of nuclear photoabsorption is investigated within a Fermi gas model of nuclear matter. An energy range from pion threshold up to 400 MeV is considered. The interactions between nucleon, pion, Δ-isobar and photon are considered in the non-relativistic approximation with corrections of the order {1}/{M} taken into account with respect to proton mass. Analytical expressions are obtained, in which the influence of nuclear correlations and two-nucleon contributions is studied explicitly. The contributions of real and virtual pions are found to be sufficient to obtain agreement with experimental data in this energy range. An extension of the model calculation to nucleon knock-out reactions is discussed.
Analytic energy gradients for constrained DFT-configuration interaction
NASA Astrophysics Data System (ADS)
Kaduk, Benjamin; Tsuchimochi, Takashi; Van Voorhis, Troy
2014-05-01
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.
Analytical results for cell constriction dominated by bending energy.
Almendro-Vedia, Victor G; Monroy, Francisco; Cao, Francisco J
2015-01-01
Analytical expressions are obtained for the main magnitudes of a symmetrically constricted vesicle. These equations provide an easy and compact way to predict minimal requirements for successful constriction and its main magnitudes. Thus, they can be useful for the design of synthetic divisomes and give good predictions for magnitudes including constriction energy, length of the constriction zone, volume and area of the vesicle, and the stability coefficient for symmetric constriction. The analytical expressions are derived combining a perturbative expansion in the Lagrangian for small deformations with a cosine ansatz in the constriction region. Already the simple fourth-order (or sixth-order) approximation provides a good approximation to the values of the main physical magnitudes during constriction, as we show through comparison with numerical results. Results are for vesicles with negligible effects from spontaneous curvature, surface tension, and pressure differences. This is the case when membrane components generating spontaneous curvature are scarce, membrane trafficking is present with low energetic cost, and the external medium is isotonic. PMID:25679648
The finite time multi-level SU(2) Landau-Zener problems: exact analytical results
NASA Astrophysics Data System (ADS)
Mkam Tchouobiap, S. E.; Kenmoe, M. B.; Fai, L. C.
2015-10-01
The multi-level SU(2) Landau-Zener problem is analytically solved at finite time within the framework of the Bloch tensor formalism and with the help of the disentanglement Wei-Norman ordering technique. A generalized and exact analytical solution is achieved that accounts not only for all projections of an arbitrary spin S along the Zeeman field direction but also for non-adiabatic and adiabatic evolutions.
Analytic results for the Casimir free energy between ferromagnetic metals
NASA Astrophysics Data System (ADS)
Klimchitskaya, G. L.; Korikov, C. C.
2015-03-01
We derive perturbation analytic expressions for the Casimir free energy and entropy between two dissimilar ferromagnetic plates which are applicable at arbitrarily low temperature. The dielectric properties of metals are described using either the nondissipative plasma model or the Drude model taking into account the dissipation of free charge carriers. Both cases of constant and frequency-dependent magnetic permeability are considered. It is shown that for ferromagnetic metals described by the plasma model the Casimir entropy goes to zero when the temperature vanishes, i.e., the Nernst heat theorem is satisfied. For ferromagnetic metals with perfect crystal lattices described by the Drude model the Casimir entropy goes to a nonzero constant depending on the parameters of a system with vanishing temperature, i.e., the Nernst heat theorem is violated. This constant can be positive which is quite different from the earlier investigated case of two nonmagnetic metals.
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…
Energy level transitions of gas in a 2D nanopore
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.
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.
Analytical solutions for a two-level system driven by a class of chirped pulses
Jha, Pankaj K.; Rostovtsev, Yuri V.
2010-07-15
We present analytical solutions for the problem of a two-level atom driven by a class of chirped pulses. The solutions are given in terms of Heun functions. By use of the appropriate chirping parameters, an enhancement of four orders of magnitude in the population transfer is obtained.
Analytical characterization of high-level mixed wastes using multiple sample preparation treatments
King, A.G.; Baldwin, D.L.; Urie, M.W.; McKinley, S.G.
1994-09-01
The Analytical Chemistry Laboratory at the Pacific Northwest Laboratory in Richland, Washington, is actively involved in performing analytical characterization of high-level mixed waste from Hanford`s single shell and double shell tank characterization programs. A full suite of analyses is typically performed on homogenized tank core samples. These analytical techniques include inductively-coupled plasma-atomic emission spectroscopy, total organic carbon methods and radiochemistry methods, as well as many others, all requiring some type of remote sample-preparation treatment to solubilize the tank sludge material for analysis. Most of these analytical methods typically use a single sample-preparation treatment, inherently providing elemental information only. To better understand and interpret tank chemistry and assist in identifying chemical compounds, selected analytical methods are performed using multiple sample-preparation treatments. The sample preparation treatments used at Pacific Northwest Laboratory for this work with high-level mixed waste include caustic fusion, acid digestion, and water leach. The type of information available by comparing results from different sample-prep treatments includes evidence for the presence of refractory compounds, acid-soluble compounds, or water-soluble compounds. Problems unique to the analysis of Hanford tank wastes are discussed. Selected results from the Hanford single shell ferrocyanide tank, 241-C-109, are presented, and the resulting conclusions are discussed.
NASA Astrophysics Data System (ADS)
Khoa, Dinh Xuan; Van Trong, Pham; Van Doai, Le; Bang, Nguyen Huy
2016-03-01
We develop an analytical approach on electromagnetically induced transparency (EIT) in a Doppler broadened medium consisting of five-level cascade systems excited by a strong coupling and weak probe laser fields. In a weak field limit of the probe light, EIT spectrum is interpreted as functions of controllable parameters of the coupling light and temperature of the medium. The theoretical interpretation of EIT spectrum is applied to the case of 85Rb atoms and compared with available experimental observation. Such an analytical interpretation provides quantitative parameters to control properties of the Doppler broadened EIT medium, and it is useful to find related applications.
Analytically solvable two-level quantum systems and Landau-Zener interferometry
NASA Astrophysics Data System (ADS)
Barnes, Edwin
2013-07-01
A simple algorithm is presented based on a type of partial reverse engineering that generates an unlimited number of exact analytical solutions to the Schrödinger equation for a general time-dependent two-level Hamiltonian. I demonstrate this method by deriving exact solutions corresponding to fast control pulses that contain arbitrarily many tunable parameters. It is shown that the formalism is naturally suited to generating analytical control protocols that perform precise nonadiabatic rapid passage and Landau-Zener interferometry near the quantum speed limit. A general, exact formula for Landau-Zener interference patterns is derived.
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.
Review of Analytes of Concern and Sample Methods for Closure of DOE High Level Waste Storage Tanks
Thomas, T.R.
2002-05-06
Sampling residual waste after tank cleaning and analysis for analytes of concern to support closure and cleaning targets of large underground tanks used for storage of legacy high level radioactive waste (HLW) at Department of Energy (DOE) sites has been underway since about 1995. The DOE Tanks Focus Area (TFA) has been working with DOE tank sites to develop new sampling plans, and sampling methods for assessment of residual waste inventories. This paper discusses regulatory analytes of concern, sampling plans, and sampling methods that support closure and cleaning target activities for large storage tanks at the Hanford Site, the Savannah River Site (SRS), the Idaho National Engineering and Environmental Laboratory (INEEL), and the West Valley Demonstration Project (WVDP).
Review of Analytes of Concern and Sample Methods for Closure of DOE High Level Waste Storage Tanks
Thomas, Thomas Russell
2002-08-01
Sampling residual waste after tank cleaning and analysis for analytes of concern to support closure and cleaning targets of large underground tanks used for storage of legacy high level radioactive waste (HLW) at Department of Energy (DOE) sites has been underway since about 1995. The DOE Tanks Focus Area (TFA) has been working with DOE tank sites to develop new sampling plans, and sampling methods for assessment of residual waste inventories. This paper discusses regulatory analytes of concern, sampling plans, and sampling methods that support closure and cleaning target activities for large storage tanks at the Hanford Site, the Savannah River Site (SRS), the Idaho National Engineering and Environmental Laboratory (INEEL), and the West Valley Demonstration Project (WVDP).
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.
A Global Analytical Representation of the Potential Energy Surface of the FHF(-) Anion.
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
NASA Astrophysics Data System (ADS)
Zaluzec, Nester J.
Developments in instrumentation for both X ray Dispersive and Electron Energy Loss Spectroscopy (XEDS/EELS) over the last ten years have given the experimentalist a greatly enhanced set of analytical tools for characterization. Microanalysts have waited for nearly two decades now in the hope of getting a true analytical microscope and the development of 300 to 400 kV instruments should have allowed us to attain this goal. Unfortunately, this has not generally been the case. While there have been some major improvements in the techniques, there has also been some devolution in the modern AEM (Analytical Electron Microscope). In XEDS, the majority of today's instruments are still plagued by the hole count effect, which was first described in detail over fifteen years ago. The magnitude of this problem can still reach the 20 percent level for medium atomic number species in a conventional off-the-shelf intermediate voltage AEM. This is an absurd situation and the manufacturers should be severely criticized. Part of the blame, however, also rests on the AEM community for not having come up with a universally agreed upon standard test procedure. Fortunately, such a test procedure is in the early stages of refinement. The proposed test specimen consists of an evaporated Cr film approx. 500 to 1000A thick supported upon a 3mm diameter Molybdenum 200 micron aperture.
NASA Astrophysics Data System (ADS)
Cai, H.; Savenije, H. H. G.; Jiang, C.
2014-06-01
As the tidal wave propagates into an estuary, the tidally averaged water level tends to rise in landward direction due to the density difference between saline and fresh water and the asymmetry of the friction. The effect of friction on the residual slope is even more remarkable when accounting for fresh water discharge. In this study, we investigate the influence of river discharge on tidal wave propagation in the Yangtze estuary with specific attention to residual water level slope. This is done by using a one-dimensional analytical model for tidal hydrodynamics accounting for the residual water level. We demonstrate the importance of the residual slope on tidal dynamics and use it to improve the prediction of the tidal propagation in estuaries (i.e., tidal damping, velocity amplitude, wave celerity and phase lag), especially when the influence of river discharge is significant. Finally, we develop a new inverse analytical approach for estimating fresh water discharge on the basis of tidal water level observations along the estuary, which can be used as a tool to obtain information on the river discharge that is otherwise difficult to measure in the tidal region.
NASA Astrophysics Data System (ADS)
Cai, H.; Savenije, H. H. G.; Jiang, C.
2014-10-01
As the tidal wave propagates into an estuary, the tidally averaged water level tends to rise in landward direction due to the density difference between saline and fresh water and the asymmetry of the friction. The effect of friction on the residual slope is even more remarkable when accounting for fresh water discharge. In this study, we investigate the influence of river discharge on tidal wave propagation in the Yangtze estuary with specific attention to residual water level slope. This is done by using a one-dimensional analytical model for tidal hydrodynamics accounting for the residual water level. We demonstrate the importance of the residual slope on tidal dynamics and use it to improve the prediction of the tidal propagation in estuaries (i.e. tidal damping, velocity amplitude, wave celerity and phase lag), especially when the influence of river discharge is significant. Finally, we develop a new inverse analytical approach for estimating fresh water discharge on the basis of tidal water level observations along the estuary, which can be used as a tool to obtain information on the river discharge that is otherwise difficult to measure in the tidal region.
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.
A simple volcano potential with an analytic, zero-energy, ground state
NASA Astrophysics Data System (ADS)
Nieto, M. M.
2000-08-01
We describe a simple volcano potential, which is supersymmetric and has an analytic, zero-energy, ground state. (The KK modes are also analytic.) It is an interior harmonic oscillator potential properly matched to an exterior angular momentum-like tail. Special cases are given to elucidate the physics, which may be intuitively useful in studies of higher-dimensional gravity.
An analytical hierarchy process for decision making of high-level-waste management
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.
Energy levels of hybrid monolayer-bilayer graphene quantum dots
NASA Astrophysics Data System (ADS)
Mirzakhani, M.; Zarenia, M.; Ketabi, S. A.; da Costa, D. R.; Peeters, F. M.
2016-04-01
Often real samples of graphene consist of islands of both monolayer and bilayer graphene. Bound states in such hybrid quantum dots are investigated for (i) a circular single-layer graphene quantum dot surrounded by an infinite bilayer graphene sheet and (ii) a circular bilayer graphene quantum dot surrounded by an infinite single-layer graphene. Using the continuum model and applying zigzag boundary conditions at the single-layer-bilayer graphene interface, we obtain analytical results for the energy levels and the corresponding wave spinors. Their dependence on perpendicular magnetic and electric fields are studied for both types of quantum dots. The energy levels exhibit characteristics of interface states, and we find anticrossings and closing of the energy gap in the presence of a bias potential.
State-Level Benefits of Energy Efficiency
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.
Analytic function for the H + CH/sub 3/ in equilibrium CH/sub 4/ potential energy surface
Duchovic, R.J.; Hase, W.L.; Schlegel, H.B.
1984-03-29
An analytic function for the ground electronic state CH/sub 4/ in equilibrium CH/sub 3/ + H potential energy surface is proposed. This model makes use of a switching-function formalism and is based on both spectroscopic data and ab initio calculations at the MP4/6-31G** level. The proposed general symmetric analytic potential is suitable for use in quasiclassical trajectory studies of the CH/sub 4/ in equilibrium CH/sub 3/ + H reaction. 9 figures, 4 tables.
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.
Energy demand analytics using coupled technological and economic models
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...
Process models: analytical tools for managing industrial energy systems
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.
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.
Experimental and Analytical Studies on Pyroelectric Waste Heat Energy Conversion
NASA Astrophysics Data System (ADS)
Lee, Felix
This study is concerned with direct conversion of thermal energy into electrical energy by subjecting pyroelectric materials to the Olsen cycle. The Olsen cycle consists of two isoelectric field and two isothermal process on the electric displacement versus electric field diagram. The energy and power generation capabilities of copolymer poly(vinylidene fluoridetrifluorethylene) [P(VDF-TrFE)] films and lead lanthanum zirconate titanate (PLZT) ceramics were evaluated by executing the Olsen cycle via so-called "stamping experiments" and "dipping experiments". The stamping experiments consisted of alternatively pressing a pyroelectric material in thermal contact with hot and cold aluminum blocks under specified electric fields. It was performed to assess the pyroelectric energy conversion performance using heat conduction. The largest energy density generated in the stamping experiments was 155 J/L/cycle with 60/40 P(VDF-TrFE) thin film at 0.066 Hz between 25 and 110°C and electric fields cycled between 20 and 35 MV/m. This energy density exceeded the 130 J/L/cycle achieved by our previous prototypical device using oscillatory laminar convective heat transfer. However, the performance was limited by poor thermal contact between the aluminum blocks and pyroelectric material and also by excessive leakage current inherent to P(VDF-TrFE) at high temperatures and/or large electric fields. On the other hand, dipping experiments consisted of successively immersing a pyroelectric material into isothermal hot and cold thermal reservoirs at different temperatures while simultaneously cycling the electric fields. It was performed on relaxor ferroelectric
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…
NASA Technical Reports Server (NTRS)
Naumann, Robert J.; Baugher, Charles
1992-01-01
Approximate analytical solutions are developed that are mathematically tractable but provide the elements of CFD models for estimating convective flows subjected to low-level accelerations. The estimates are applicable to dilute systems that have horizontal temperature gradients in the vertical Bridgman configuration. The Navier-Stokes momentum equation is solved in 1D and subsequently in 2D by the first-order perturbation method. The analysis used is the case of plane-front solidification of a dilute system in the vertical thermally stable configuration. The model is found to predict the degree of radial segregation within a factor of two for a range of material and processing parameters. The method provides detailed information on the effects of processing on solute distribution in the grown crystal which are of interest in the orbital experiments emphasizing the control of radial segregation.
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.
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…
Taste clusters of music and drugs: evidence from three analytic levels.
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
Analytical energy and bandwidth model for compact silicon photonic microdisk resonators.
Zortman, William A.; Trotter, Douglas Chandler; Watts, Michael R.
2009-04-01
Microdisk resonators for use as low energy modulators in telecom and datacom applications have been fabricated using vertical PN junctions which operate in reverse bias. These devices have demonstrated the lowest energy/bit thus far. In this paper we show that the reverse biased PN junction diodes follow the analytical depletion approximation based on numerical simulation.
Matching renewable energy systems to village-level energy needs
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.
Analytical framework for evaluating energy and capacity shortages. Final report
Mosbaek, E.J.
1980-04-01
A methodology for estimating shortage cost is presented, and two examples of shortage costs are given, namely: the 1976-1977 winter shortfall in natural-gas supply, and a 1978 spot shortage in electric power. The methodology shows how to develop a comprehensive estimate of willingness-to-pay to avoid shortages - a total comprised of the willingness-to-pay producers, employees, consumers, and the general public. The 1976-1977 natural gas experience indicates that total costs per million Btu's of shortage (i.e., the cost for every Mcf of curtailment to non-residential users who are not normally curtailed) are $54 and $5 for capacity and energy shortages, respectively. The dielectric power shortage indicates that total costs per million Btu's of shortage are $670 (i.e., a cost of $2.30 for every kWh of shortage to non-residential users).
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).
Steering quantum transitions between three crossing energy levels
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.
Caregiver's education level and child's dental caries in African Americans: a path analytic study.
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
Fermi level stabilization energy in cadmium oxide
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.
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.
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.
Analytical sensitivities and energies of thermal neutron capture gamma rays II
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.
Analytical sensitivities and energies of thermal-neutron-capture gamma rays
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.
NASA Astrophysics Data System (ADS)
Sklarz, Shlomo E.; Tannor, David J.; Khaneja, Navin
2004-05-01
We study the problem of optimal control of dissipative quantum dynamics. Although under most circumstances dissipation leads to an increase in entropy (or a decrease in purity) of the system, there is an important class of problems for which dissipation with external control can decrease the entropy (or increase the purity) of the system. An important example is laser cooling. In such systems, there is an interplay of the Hamiltonian part of the dynamics, which is controllable, and the dissipative part of the dynamics, which is uncontrollable. The strategy is to control the Hamiltonian portion of the evolution in such a way that the dissipation causes the purity of the system to increase rather than decrease. The goal of this paper is to find the strategy that leads to maximal purity at the final time. Under the assumption that Hamiltonian control is complete and arbitrarily fast, we provide a general framework by which to calculate optimal cooling strategies. These assumptions lead to a great simplification, in which the control problem can be reformulated in terms of the spectrum of eigenvalues of ρ , rather than ρ itself. By combining this formulation with the Hamilton-Jacobi-Bellman theorem we are able to obtain an equation for the globally optimal cooling strategy in terms of the spectrum of the density matrix. For the three-level Λ system, we provide a complete analytic solution for the optimal cooling strategy. For this system it is found that the optimal strategy does not exploit system coherences and is a “greedy” strategy, in which the purity is increased maximally at each instant.
Sklarz, Shlomo E.; Tannor, David J.; Khaneja, Navin
2004-05-01
We study the problem of optimal control of dissipative quantum dynamics. Although under most circumstances dissipation leads to an increase in entropy (or a decrease in purity) of the system, there is an important class of problems for which dissipation with external control can decrease the entropy (or increase the purity) of the system. An important example is laser cooling. In such systems, there is an interplay of the Hamiltonian part of the dynamics, which is controllable, and the dissipative part of the dynamics, which is uncontrollable. The strategy is to control the Hamiltonian portion of the evolution in such a way that the dissipation causes the purity of the system to increase rather than decrease. The goal of this paper is to find the strategy that leads to maximal purity at the final time. Under the assumption that Hamiltonian control is complete and arbitrarily fast, we provide a general framework by which to calculate optimal cooling strategies. These assumptions lead to a great simplification, in which the control problem can be reformulated in terms of the spectrum of eigenvalues of {rho}, rather than {rho} itself. By combining this formulation with the Hamilton-Jacobi-Bellman theorem we are able to obtain an equation for the globally optimal cooling strategy in terms of the spectrum of the density matrix. For the three-level {lambda} system, we provide a complete analytic solution for the optimal cooling strategy. For this system it is found that the optimal strategy does not exploit system coherences and is a 'greedy' strategy, in which the purity is increased maximally at each instant.
Gravel, D.; Rilling, A.; Karfik, V.; Schmaeh, M.
1997-12-31
Monitoring extremely low limits of pollutants in the stack emissions of waste incinerators is required by German law (and recently by European Community regulations). This calls for the most advanced and innovative monitoring equipment. Fourier Transform Infrared Spectrometers designed for use in industrial environments can now meet this need. The operating principle and construction of an FTIR-based continuous emissions multicomponent monitoring system will be explained. This FTIR spectrometer provides quantitative results of 9 chemical compounds simultaneously. This number can be increased by simple software addition. The hot/wet, extractive analytical method provides accurate results at extremely low concentration levels for pollutants like HCl, SO{sub 2} and NH{sub 3}, even with up to 60 Vol% water vapor in the gas sample. The combination of FTIR spectrometry and modern chemometrics gives higher selectivity than any other analyzer. The excellent long-term stability allows extending the calibration interval to six months. The ruggedness of industrial grade FTIR Spectrometer and the simple design of the sampling and gas conditioning systems ensure extremely high availability. The performance of the FTIR spectrometer has been validated by an independent products testing organization, TUV Rheinland Germany. The testing includes a laboratory examination and a long term trial under real working conditions. As a result, the FTIR based system Cemas achieved the official permission for emission monitoring by the German Federal Ministry of Environment and Reactor Security. The experience and particular results obtained from the operation of more than 70 FTIR continuous emissions monitoring systems throughout the world will be presented.
Energy-level alignment at organic heterointerfaces
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
Bingham, C.D.
1989-11-01
The U.S. Department of Energy (DOE) order 5633.3, Control and Accountability of Nuclear Materials, initiated substantial changes to the requirements for operations involving nuclear materials. In the opinion of this author, the two most significant changes are the clarification of and the increased emphasis on the concept of graded safeguards and the implementation of performance requirements. Graded safeguards recognizes that some materials are more attractive than others to potential adversary actions and, thus, should be afforded a higher level of integrated safeguards effort. An analytical chemistry laboratory, such as the New Brunswick Laboratory (NBL), typically has a small total inventory of special nuclear materials compared to, for example, a production or manufacturing facility. The NBL has a laboratory information management system (LIMS) that not only provides the sample identification and tracking but also incorporates the essential features of MC A required of NBL operations. As a consequence of order 5633.3, NBL had to modify LIMS to accommodate material attractiveness information for the logging process, to reflect changes in the attractiveness as the material was processed through the laboratory, and to enable inventory information to be accumulated by material attractiveness as the material was processed through the laboratory, and to enable inventory information to be accumulated by material attractiveness codes.
Analytical potential curves of some hydride molecules using algebraic and energy-consistent method
NASA Astrophysics Data System (ADS)
Fan, Qunchao; Sun, Weiguo; Feng, Hao; Zhang, Yi; Wang, Qi
2014-01-01
Based on the algebraic method (AM) and the energy consistent method (ECM), an AM-ECM protocol for analytical potential energy curves of stable diatomic electronic states is proposed as functions of the internuclear distance. Applications of the AM-ECM to the 6 hydride electronic states of HF-X1Σ+, DF-X1Σ+, D35Cl-X1Σ+, 6LiH-X1Σ+, 7LiH-X1Σ+, and 7LiD-X1Σ+ show that the AM-ECM potentials are in excellent agreement with the experimental RKR data and the full AM-RKR data, and that the AM-ECM can obtain reliable analytical potential energies in the molecular asymptotic and dissociation region for these molecular electronic states.
Analytic model of energy-absorption response functions in compound X-ray detector materials.
Yun, Seungman; Kim, Ho Kyung; Youn, Hanbean; Tanguay, Jesse; Cunningham, Ian A
2013-10-01
The absorbed energy distribution (AED) in X-ray imaging detectors is an important factor that affects both energy resolution and image quality through the Swank factor and detective quantum efficiency. In the diagnostic energy range (20-140 keV), escape of characteristic photons following photoelectric absorption and Compton scatter photons are primary sources of absorbed-energy dispersion in X-ray detectors. In this paper, we describe the development of an analytic model of the AED in compound X-ray detector materials, based on the cascaded-systems approach, that includes the effects of escape and reabsorption of characteristic and Compton-scatter photons. We derive analytic expressions for both semi-infinite slab and pixel geometries and validate our approach by Monte Carlo simulations. The analytic model provides the energy-dependent X-ray response function of arbitrary compound materials without time-consuming Monte Carlo simulations. We believe this model will be useful for correcting spectral distortion artifacts commonly observed in photon-counting applications and optimal design and development of novel X-ray detectors. PMID:23744671
NASA Astrophysics Data System (ADS)
Yang, Wei; Dong, Zhiwei
2016-01-01
This paper investigates the electron-vibrational (e-V) energy exchange in nitrogen-containing plasma, which is very efficient in the case of gas discharge and high speed flow. Based on Harmonic oscillator approximation and the assumption of the e-V relaxation through a continuous series of Boltzmann distributions over the vibrational states, an analytic approach is derived from the proposed scaling relation of e-V transition rates. A full kinetic model is then investigated by numerically solving the state-to-state master equation for all vibrational levels. The analytical approach leads to a Landau-Teller (LT)-type equation for relaxation of vibrational energy, and predicts the relaxation time on the right order of magnitude. By comparison with the kinetic model, the LT-type equation is valid in typical electron temperatures in gas discharge. However, the analytical approach is not capable of describing the vibrational distribution function during the e-V process in which a full kinetic model is required. supported by National Natural Science Foundation of China (No. 11505015) and the National High-Tech Research and Development Program of China (863 Program)
Analytical design of a superconducting magnetic energy storage for pulsed power peak
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.
A Multi-Level Middle-Out Cross-Zooming Approach for Large Graph Analytics
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.
NASA Astrophysics Data System (ADS)
O'Brien, Chris; Scully, Marlan O.
2016-01-01
In a straightforward manner, we utilize Floquet theory and adiabatic elimination to derive an analytic expression for a monochromatically driven two-level atom, without making the rotating wave approximation. We show that the counter-rotating terms dropped in the rotating wave approximation are responsible for three major effects. First an ac-Stark phase shift of the driven transition, second increased excited state population from far-detuned driving of the Lorentzian line, and third extra frequencies in the population dynamics that result in "wiggles." The analytic result agrees well with numerical simultations over a wide range of parameters.
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.
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…
THE IMPORTANCE OF PROPER INTENSITY CALIBRATION FOR RAMAN ANALYSIS OF LOW-LEVEL ANALYTES IN WATER
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 ...
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.
Four energy levels device for skin punching
NASA Astrophysics Data System (ADS)
Savastru, D.; Ristici, Esofina; Mustata, Marina; Miclos, S.; Rusu, M. I.; Radu, C.; Savu, V.
2007-03-01
Generally, the beam distribution in the tissue in interaction with a pulsed laser is defined by optical properties (effective scattering and absorption coefficient). In 2900 nm range, the effective scattering coefficient is much smaller than the absorption coefficient. An Er:YAG skin puncher is presented. Thermal action of a laser beam can be described as one of three types: hyperthermia, coagulation and volatilization, depending on the degree and the duration of tissue heating. We are interested in the volatilization process that means a loss of material. The various constituents of the tissue disappear in smoke at above 100 0C in a relatively short time of around one tenth of a second. At the edges of the volatilization zone there is a region of coagulation necrosis. In presented case of an Er:YAG laser operating in a free generation mode, the mechanical effects can result from explosive vaporization. When the exposure time of the laser is lower than the characteristic time of the thermal diffusion in the tissue, it produces a thermal containment with an accumulation of heat without diffusion and an explosive vaporization of the target. The Er:YAG laser device has the pulse length of about 160 microseconds and four emitted energy levels. This device is used to punch the skin for blood sampling for different kinds of analysis. The front panel of the device has four keys to select the desired energy according to the skin type.
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
Analytical potential energy surface for O + C2H2 system
NASA Astrophysics Data System (ADS)
Garashchuk, Sophya; Rassolov, Vitaly A.; Braams, Bastiaan J.
2013-11-01
Full-dimensional analytical potential energy surfaces (PESs) for the O(1P) + C2H2 and O(3P) + C2H2 reactions are presented. The PESs are constructed by fitting thousands of ab initio data points using permutationally invariant polynomials [5]. Electronic structure data are obtained within the restricted coupled cluster theory with single and double excitations with perturbative triple corrections and correlation consistent basis set of triple-ζ with diffuse functions. Motivated by experiments, formation of DOCC and cyclic DCCO at collision energies of 2.5-4 eV is examined using quasi-classical trajectory dynamics on the triplet surface.
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.
Pietri, C.E.; Bracey, J.T.
1985-02-01
Destructive analysis is used by the International Atomic Energy Agency (IAEA) through its Safeguards Analytical Laboratory (SAL) to verify, in part, the inventory of nuclear materials at nuclear facilities. The reliability and quality of these meassurements must be assured in a systematic manner. The Division of Safeguards Evaluation, IAEA, required assistance in developing and implementing the quality assurance measures for the analytical procedures used in the destructive analysis of these safeguards samples. To meet these needs an ISPO POTAS Task D.53 was instituted in which consultants would review with IAEA staff the procedures used (or proposed) at SAL for the destructive analysis of safeguards samples and the statistical evaluation of the resulting measurement data at Headquarters. The procedures included analytical methods, qualtiy control measures, and the treatment of data from these activities. Based on this review, modifications to the system, if required, would be recommended which would provide routine assurance to management that these procedures are functioning properly to achieve safeguards objectives. In the course of this review, the sample handling procedures, measurement control activities, analytical methods, reference materials, calibration procedures, statistical analysis of data, and data management system were studied and evaluated. The degree to which SAL (as a total system) achieved laboratory quality assurance was assessed by comparison to accepted standards of quality assurance. 22 refs., 1 fig.
Measuring Energy Metabolism in the Mouse – Theoretical, Practical, and Analytical Considerations
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
Measuring energy metabolism in the mouse - theoretical, practical, and analytical considerations.
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
Analytical modeling of a hydraulically-compensated compressed-air energy-storage system
McMonagle, C.A.; Rowe, D.S.
1982-12-01
A computer program was developed to calculate the dynamic response of a hydraulically-compensated compressed air energy storage (CAES) system, including the compressor, air pipe, cavern, and hydraulic compensation pipe. The model is theoretically based on the two-fluid model in which the dynamics of each phase are presented by its set of conservation equations for mass and momentum. The conservation equations define the space and time distribution of pressure, void fraction, air saturation, and phase velocities. The phases are coupled by two interface equations. The first defines the rate of generation (or dissolution) of gaseous air in water and can include the effects of supersaturation. The second defines the frictional shear coupling (drag) between the gaseous air and water as they move relative to each other. The relative motion of the air and water is, therefore, calculated and not specified by a slip or drift-velocity correlation. The total CASE system is represented by a nodal arrangement. The conservation equations are written for each nodal volume and are solved numerically. System boundary conditions include the air flow rate, atmospheric pressure at the top of the compensation pipe, and air saturation in the reservoir. Initial conditions are selected for velocity and air saturation. Uniform and constant temperature (60/sup 0/F) is assumed. The analytical model was used to investigate the dynamic response of a proposed system.Investigative calculations considered high and low water levels, and a variety of charging and operating conditions. For all cases investigated, the cavern response to air-charging, was a damped oscillation of pressure and flow. Detailed results are presented. These calculations indicate that the Champagne Effect is unlikely to cause blowout for a properly designed CAES system.
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
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
In-source resonance ionization spectroscopy of high lying energy levels in atomic uranium
NASA Astrophysics Data System (ADS)
Raeder, Sebastian; Fies, Silke; Gottwald, Tina; Mattolat, Christoph; Rothe, Sebastian; Wendt, Klaus
2010-02-01
In-source resonance ionization spectroscopy of uranium has been carried out as preparation for the analysis of low contaminations of nuclear material in environmental samples via laser mass spectrometry. Using three-step resonance ionization spectroscopy, 86 levels of odd parity in the energy range from 37,200-38,650 cm - 1 were studied, 51 of these levels were previously unknown. Suitable excitation schemes for analytic applications are discussed.
NASA Astrophysics Data System (ADS)
Dutta, Ranojoy
The ability to design high performance buildings has acquired great importance in recent years due to numerous federal, societal and environmental initiatives. However, this endeavor is much more demanding in terms of designer expertise and time. It requires a whole new level of synergy between automated performance prediction with the human capabilities to perceive, evaluate and ultimately select a suitable solution. While performance prediction can be highly automated through the use of computers, performance evaluation cannot, unless it is with respect to a single criterion. The need to address multi-criteria requirements makes it more valuable for a designer to know the "latitude" or "degrees of freedom" he has in changing certain design variables while achieving preset criteria such as energy performance, life cycle cost, environmental impacts etc. This requirement can be met by a decision support framework based on near-optimal "satisficing" as opposed to purely optimal decision making techniques. Currently, such a comprehensive design framework is lacking, which is the basis for undertaking this research. The primary objective of this research is to facilitate a complementary relationship between designers and computers for Multi-Criterion Decision Making (MCDM) during high performance building design. It is based on the application of Monte Carlo approaches to create a database of solutions using deterministic whole building energy simulations, along with data mining methods to rank variable importance and reduce the multi-dimensionality of the problem. A novel interactive visualization approach is then proposed which uses regression based models to create dynamic interplays of how varying these important variables affect the multiple criteria, while providing a visual range or band of variation of the different design parameters. The MCDM process has been incorporated into an alternative methodology for high performance building design referred to as
Education: a microfluidic platform for university-level analytical chemistry laboratories.
Greener, Jesse; Tumarkin, Ethan; Debono, Michael; Dicks, Andrew P; Kumacheva, Eugenia
2012-02-21
We demonstrate continuous flow acid-base titration reactions as an educational microfluidic platform for undergraduate and graduate analytical chemistry courses. A series of equations were developed for controlling and predicting the results of acid-base neutralisation reactions conducted in a microfluidic format, including the combinations of (i) a strong base and a strong acid, (ii) a strong base and a weak acid, and (iii) a strong base and a multiprotic acid. Microfluidic titrations yielded excellent repeatability. The small experimental footprint is advantageous in crowded teaching laboratories, and it offers limited waste and exposure to potentially hazardous acids and bases. This platform will help promote the utilisation of microfluidics at an earlier stage of students' careers. PMID:22237720
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.
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
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
An analytical description of the atomic information entropy in a multi-level system
NASA Astrophysics Data System (ADS)
Obada, A.-S. F.; Abdel-Aty, Mahmoud
2008-05-01
We construct a complete representation of the atomic information entropy of an arbitrary multi-level system. Our approach is applicable to all scenarios in which the quantum state shared by a single particle and fields is known. As illustrations we apply our findings to a single four-level atom strongly coupled to a cavity field and driven by a coherent laser field. In this framework, we discuss connections with entanglement frustration and entropic forms. We conclude by showing how the atomic information entropy can be extended to examine entanglement in multi-level atomic systems.
Energy levels of a heavy ion moving in dense plasmas
Hu, Hongwei; Chen, Wencong; Zhao, Yongtao; Li, Fuli; Dong, Chenzhong
2013-12-15
In this paper, the potential of a slowly moving test particle moving in collisional dense plasmas is studied. It is composed of the Debye-shielding potential, wake potential, and collision term. The Ritz variational-perturbational method is developed for calculating relativistic binding energy levels of a heavy ion moving in dense plasmas. Binding energy levels of a heavy ion moving in plasmas are calculated. The results show that both non-relativistic energy levels and relativistic energy levels become more negative as the temperature becomes high. They also become more negative as the number density decreasing. Relativistic correction is important for calculating binding energy levels. Both relativistic energy levels and non-relativistic energy levels vary minutely as the speed of heavy ion varies.
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)
Chadalavada, V.; Vittal, V. . Dept. of Electrical Engineering and Computer Engineering)
1994-08-01
Recent developments in direct transient stability assessment using the Transient Energy Function (TEF) method have included the exit point technique to determine the controlling unstable equilibrium point (uep). In this paper, analytical sensitivity of the energy margin is coupled with the exit point based TEF method to assess system stability when there is a change in system parameters: plant generation or network configuration. The principal features of this paper include: introduction of a very fast sensitivity technique to account for network configuration changes, elimination of the assumption that the mode of disturbance of the controlling uep does not change, correlation of the sensitivity results with time simulation through swing curves. The technique is tested on the 50-generator IEEE test system and the 161-generator Northern States Power (NSP) system.
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.
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.
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.
Sound energy decay in coupled spaces using a parametric analytical solution of a diffusion equation.
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. PMID:24815259
21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.
Code of Federal Regulations, 2012 CFR
2012-04-01
... AND HUMAN SERVICES (CONTINUED) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS EXTRALABEL DRUG USE IN ANIMALS Specific Provisions Relating to Extralabel Use of Animal and Human Drugs in Food-Producing Animals... level for extralabel use of an approved human drug or an approved new animal drug when the agency...
21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.
Code of Federal Regulations, 2014 CFR
2014-04-01
... AND HUMAN SERVICES (CONTINUED) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS EXTRALABEL DRUG USE IN ANIMALS Specific Provisions Relating to Extralabel Use of Animal and Human Drugs in Food-Producing Animals... level for extralabel use of an approved human drug or an approved new animal drug when the agency...
21 CFR 530.22 - Safe levels and analytical methods for food-producing animals.
Code of Federal Regulations, 2013 CFR
2013-04-01
... AND HUMAN SERVICES (CONTINUED) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS EXTRALABEL DRUG USE IN ANIMALS Specific Provisions Relating to Extralabel Use of Animal and Human Drugs in Food-Producing Animals... level for extralabel use of an approved human drug or an approved new animal drug when the agency...
Douglas S. Crawford; Terry A. Ring
2012-12-01
The energy dependent neutron diffusion equation (EDNDE) is converted into a moment equation which is solved analytically for the 1-D problem of a bare sphere of pure 235U. The normalized moments 0–5 generated analytically are compared to normalized energy moments, from Monte Carlo N Particle 5 version 1.40 (MCNP5) and Attila-7.1.0-beta version (Attila). The analytic normalized neutron energy moments, fall between the results from MCNP5 (lower bound) and Attila (upper bound) and are accurate compared to MCNP5 neutron energy moments when error in this Monte Carlo simulation are considered. The error range is from 0% to 14%. The Attila moments are less accurate when compared to MCNP5 than the analytical moments derived in this work. The method of moments is shown to be a fast reliable method, compared to either Monte Carlo methods (MCNP5) or 30 multi-energy group methods (Attila).
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
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.
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
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.
Hardee County Energy Activities - Middle School Level.
ERIC Educational Resources Information Center
Allen, Rodney F., Ed.
Described are over 70 activities designed to help students develop writing skills by examining energy issues. Intended for middle school students, the lessons were developed by Hardee County, Florida teachers. Learning strategies employed include class discussions, analogies, word puzzles, letter writing, sentence completions, vocabulary building…
NASA Astrophysics Data System (ADS)
Dobranskis, Rytis; Zharkova, Valentina
2015-04-01
In this paper we extend the approach presented in Dobranskis & Zharkova (2014a,b) by updating the analytical solutions of continuity equation (CE) for pure Ohmic losses and developing a method for analytical solutions to account simultaneously for both collisional and Ohmic losses. The exact solutions of CE for electron density of the beams precipitating in Ohmic losses are found at different precipitation depths for precipitating and "returning") electrons. Then the iterative process was applied to calculate the differential density for mixed (Ohmic and collisional) energy losses (MEL). The differential densities obtained from the updated CE for Coulomb collisions and MEL are used to calculate the HXR intensity for relativistic cross-section and to compare the outcome with more accurate results found from the numerical Fokker-Planck (FP) solution for the same collisional and Ohmic losses. The HXR intensity distribution produced by MEL solution reveals a close resemblance to the results from the numerical FP solution, being almost identical for weaker soft electron beams. However, the MEL simulation can be run up to 30 times faster than the numerical FP. This method implemented in IDL is to be incorporated into the RHESSI software that can be used for quick estimation of the effect of Ohmic losses versus collisions from the RHESSI data.
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
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
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.
Levelized Cost and Levelized Avoided Cost of New Generation Resources in the Annual Energy Outlook
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.
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Rendell, Alistair P.
1991-01-01
An efficient formulation of the analytic energy gradient for the single and double excitation coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations is presented. The formulation has a small computational cost, and the algebraic manipulations may be applied generally to the analytic gradient of Moller-Plesset perturbation theory energies. The new formulation has been implemented in an efficient set of programs that utilize highly vectorized algorithms and has been used to investigate the equilibrium structures, harmonic vibrational frequencies, IR intensities, and energy separation of cis- and trans-HONO.
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.
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.
The Analytical Parametrization of Fusion Barrier by Using the Skyrme Energy-Density Function Model
NASA Astrophysics Data System (ADS)
Zanganeh, V.; Mirzaei, M.; N., Wang
2015-08-01
Using the skyrme energy density formalism, a pocket formula is introduced for barrier heights and positions of 95 fusion reactions (48 ≤ ZP ZT ≤ 1520) with respect to the charge and mass numbers of the interacting nuclei. It is shown that the parameterized values of RB and VB are able to reproduce the corresponding experimental data with good accuracy. Moreover, the absolute errors of our formulas are less than those obtained using the analytical parametrization forms of the fusion barrier based on the proximity versions. The ability of the parameterized forms of the barrier heights and its positions to reproduce the experimental data of the fusion cross section have been analyzed using the Wong model.
An analytic model for interacting dark energy and its observational constraints
NASA Astrophysics Data System (ADS)
Pan, Supriya; Bhattacharya, Subhra; Chakraborty, Subenoy
2015-09-01
The paper deals with a theoretical model for interacting dark energy (DE). The interaction between the cold dark matter (dust) and the DE has been assumed to be non-gravitational in nature. Exact analytic cosmological solutions are obtained both for constant and variable EoS for DE. It is found that, for very small value of the coupling parameter (in the interaction term), the model asymptotically extends up to Λ cold dark matter, while the model can enter into the phantom domain asymptotically, if the coupling parameter is not so small. Both the solutions are then analysed with 194 Supernovae Type Ia data. The best-fitting parameters are shown with 1σ and 2σ confidence intervals. Finally, we have discussed the cosmographic parameters for both the cases.
Bending energy of a vesicle to which a small spherical particle adhere: An analytical study
NASA Astrophysics Data System (ADS)
Cao, Si-Qin; Wei, Guang-Hong; Chen, Jeff Z. Y.
2015-09-01
On the basis of Helfrich’s bending energy model, we show that the adsorption process of a small spherical particle to a closed vesicle can be analytically studied by retaining the leading terms in an expansion of the shape equation. Our general derivation predicts the optimal binding sites on a vesicle, where the local membrane shape of the binding site could be non-axisymmetric before the continuous adhesion transition takes place. Our derivation avoids directly solving the shape equation and depends on an integration of the contact-line condition. The results are verified by several examples of independent numerical solutions. Project supported by the National Natural Science Foundation of China (Grant Nos. 11074047 and 11274075), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. RFDP-20100071110006), and the Natural Science and Science Engineering Council of Canada.
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
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.
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.
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.
NASA Astrophysics Data System (ADS)
Kuhn, Bernd; Rizzo, Thomas R.; Luckhaus, David; Quack, Martin; Suhm, Martin A.
1999-08-01
We report calculations of the electronic ground state potential energy surface (PES) of hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom by two different ab initio techniques. Density functional theory (DFT) calculations using the Becke 3 parameter Lee-Yang-Parr (B3LYP) hybrid functional and multiconfigurational second order perturbation theory (CASPT2) calculations, both using large basis sets, are performed for a wide range of geometries (8145 DFT and 5310 CASPT2 single-point energies). We use a combined data set of mostly DFT with additional CASPT2 ab initio points and the complete CASPT2 surface to fit a total of four different 6D analytical representations. The resulting potentials contain 70-76 freely adjusted parameters and represent the ground state PES up to 40000 cm-1 above the equilibrium energy with a standard deviation of 100-107 cm-1 without any important artifacts. One of the model surfaces is further empirically refined to match the bond dissociation energy D0 for HOOH→2OH . The potentials are designed for energy regions accessible by vibrational fundamental and overtone spectroscopy including the dissociation channel into hydroxyl radicals. Characteristic properties of the model surfaces are investigated by means of stationary point analyses, torsional barrier heights, harmonic frequencies, low-dimensional cuts and minimum energy paths for dissociation. Overall good agreement with high-level ab initio calculations, especially for the CASPT2 based potentials, is achieved. The drastic change in geometry at intermediate O-O distances, which reflects the transition from covalent to hydrogen bonding, is reproduced quantitatively. We calculate fully 6D anharmonic zero point energies and ground state torsional splittings with the diffusion quantum Monte Carlo method in perfect agreement, within statistical error bars, with experiment for the CASPT2 based potentials. Variational vibrational calculations in the
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.
NASA Astrophysics Data System (ADS)
Loveridge, A. J.; van der Sluys, M. V.; Kalogera, V.
2011-12-01
The common-envelope (CE) phase is an important stage in the evolution of binary stellar populations. The most common way to compute the change in orbital period during a CE is to relate the binding energy of the envelope of the Roche-lobe filling giant to the change in orbital energy. Especially in population-synthesis codes, where the evolution of millions of stars must be computed and detailed evolutionary models are too expensive computationally, simple approximations are made for the envelope binding energy. In this study, we present accurate analytic prescriptions based on detailed stellar-evolution models that provide the envelope binding energy for giants with metallicities between Z = 10-4 and Z = 0.03 and masses between 0.8 M ⊙ and 100 M ⊙, as a function of the metallicity, mass, radius, and evolutionary phase of the star. Our results are also presented in the form of electronic data tables and Fortran routines that use them. We find that the accuracy of our fits is better than 15% for 90% of our model data points in all cases, and better than 10% for 90% of our data points in all cases except the asymptotic giant branches for three of the six metallicities we consider. For very massive stars (M >~ 50 M ⊙), when stars lose more than ~20% of their initial mass due to stellar winds, our fits do not describe the models as accurately. Our results are more widely applicable—covering wider ranges of metallicity and mass—and are of higher accuracy than those of previous studies.
Loveridge, A. J.; Van der Sluys, M. V.; Kalogera, V.
2011-12-10
The common-envelope (CE) phase is an important stage in the evolution of binary stellar populations. The most common way to compute the change in orbital period during a CE is to relate the binding energy of the envelope of the Roche-lobe filling giant to the change in orbital energy. Especially in population-synthesis codes, where the evolution of millions of stars must be computed and detailed evolutionary models are too expensive computationally, simple approximations are made for the envelope binding energy. In this study, we present accurate analytic prescriptions based on detailed stellar-evolution models that provide the envelope binding energy for giants with metallicities between Z = 10{sup -4} and Z = 0.03 and masses between 0.8 M{sub Sun} and 100 M{sub Sun }, as a function of the metallicity, mass, radius, and evolutionary phase of the star. Our results are also presented in the form of electronic data tables and Fortran routines that use them. We find that the accuracy of our fits is better than 15% for 90% of our model data points in all cases, and better than 10% for 90% of our data points in all cases except the asymptotic giant branches for three of the six metallicities we consider. For very massive stars (M {approx}> 50 M{sub Sun }), when stars lose more than {approx}20% of their initial mass due to stellar winds, our fits do not describe the models as accurately. Our results are more widely applicable-covering wider ranges of metallicity and mass-and are of higher accuracy than those of previous studies.
ORNL takes energy-efficient housing to a new level
None
2010-01-08
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.
ORNL takes energy-efficient housing to a new level
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.
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.
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.
Revised energy levels and hyperfine structure constants of Ta II
NASA Astrophysics Data System (ADS)
Windholz, Laurentius; Arcimowicz, Bronislaw; Uddin, Zaheer
2016-06-01
Using a wave number calibrated Fourier transform spectrum, we determined the energy levels of the first ion of tantalum with high accuracy. To get the correct center of gravity wave numbers of the observed spectral lines, the knowledge of the hyperfine constants of the involved levels was necessary. From the observed values we deduced the energy levels in a global fit. A comparison between our results and all available literature values is presented.
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.
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.
Neudorf, Cory; Fuller, Daniel; Cushon, Jennifer; Glew, Riley; Turner, Hollie; Ugolini, Cristina
2015-01-01
Background: We present the health inequalities analytic approach used by the Saskatoon Health Region to examine health equity. Our aim was to develop a method that will enable health regions to prioritize action on health inequalities. Methods: Data from admissions to hospital, physician billing, reportable diseases, vital statistics and childhood immunizations in the city of Saskatoon were analyzed for the years ranging from 1995 to 2011. Data were aggregated to the dissemination area level. The Pampalon deprivation index was used as the measure of socioeconomic status. We calculated annual rates per 1000 people for each outcome. Rate ratios, rate differences, area-level concentration curves and area-level concentration coefficients quantified inequality. An Inequalities Prioritization Matrix was developed to prioritize action for the outcomes showing the greatest inequality. The outcomes measured were cancer, intentional self-harm, chronic obstructive pulmonary disease, mental illness, heart disease, diabetes, injury, stroke, chlamydia, tuberculosis, gonorrhea, hepatitis C, high birth weight, low birth weight, teen abortion, teen pregnancy, infant mortality and all-cause mortality. Results: According to the Inequalities Prioritization Matrix, injuries and chronic obstructive pulmonary disease were the first and second priorities, respectively, that needed to be addressed related to inequalities in admissions to hospital. For physician billing, mental disorders and diabetes were high-priority areas. Differences in teen pregnancy and all-cause mortality were the most unequal in the vital statistics data. For communicable diseases, hepatitis C was the highest priority. Interpretation: Our findings show that health inequalities exist at the local level and that a method can be developed to prioritize action on these inequalities. Policies should consider health inequalities and adopt population-based and targeted actions to reduce inequalities. PMID:27022600
Chang, L.K.; Mohr, D.; Feldman, E.E.; Betten, P.R.; Planchon, H.P.
1985-01-01
A series of eight loss-of-flow (LOF) tests have been conducted in EBR-II to study the transition between forced and natural convective flows following a variety of loss-of-primary-pumping power conditions from decay heat levels. Comparisons of measurements and pretest/posttest predictions were made on a selected test. Good agreements between measurements and predictions was found prior to and just after the flow reaching its minimum, but the agreement is not as good after that point. The temperatures are consistent with the flow response and the assumed decay power. The measured results indicate that the flows of driver and the instrumented subassemblies are too much in the analytical model in the natural convective region. Although a parametric study on secondary flow, turbulent-laminar flow transition, heat transfer ability of the intermediate heat exchange at low flow and flow mixing in the primary tank has been performed to determine their effects on the flow, the cause of the discrepancy at very low flow level is still unknown.
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.
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.
Guo, Shaojun; Dong, Shaojun
2011-05-01
The emergence of graphene nanosheet (GN, 2010 Nobel Prize for Physics) has recently opened up an exciting new field in the science and technology of two-dimensional (2D) nanomaterials with continuously growing academic and technological impetus. GN exhibits unique electronic, optical, magnetic, thermal and mechanical properties arising from its strictly 2D structure and thus has many important technical applications. Actually, GN-based materials have enormous potential to rival or even surpass the performance of carbon nanotube-based counterparts, given that cheap, large-scale production and processing methods for high-quality GN become available. Therefore, the studies on GN in the aspects of chemistry, physical, materials, biology and interdisciplinary science have been in full flow in the past five years. In this critical review, from the viewpoint of chemistry and materials, we will cover recent significant advances in synthesis, molecular engineering, thin film, hybrids, and energy and analytical applications of the "star-material" GN together with discussion on its major challenges and opportunities for future GN research (315 references). PMID:21283849
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.
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.
NASA Astrophysics Data System (ADS)
Emfietzoglou, D.; Kyriakou, I.; Garcia-Molina, R.; Abril, I.; Kostarelos, K.
2010-09-01
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.
"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)
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)
New Fe ii energy levels from stellar spectra
NASA Astrophysics Data System (ADS)
Castelli, F.; Kurucz, R. L.
2010-09-01
Aims: The spectra of B-type and early A-type stars show numerous unidentified lines in the whole optical range, especially in the 5100-5400 Å interval. Because Fe ii transitions to high energy levels should be observed in this region, we used semiempirical predicted wavelengths and gf-values of Fe ii to identify unknown lines. Methods: Semiempirical line data for Fe ii computed by Kurucz are used to synthesize the spectrum of the slow-rotating, Fe-overabundant CP star HR 6000. Results: We determined a total of 109 new 4f levels for Fe ii with energies ranging from 122 324 cm-1 to 128 110 cm-1. They belong to the Fe ii subconfigurations 3d6(3P)4f (10 levels), 3d6(3H)4f (36 levels), 3d6(3F)4f (37 levels), and 3d6(3G)4f (26 levels). We also found 14 even levels from 4d (3 levels), 5d (7 levels), and 6d (4 levels) configurations. The new levels have allowed us to identify more than 50% of the previously unidentified lines of HR 6000 in the wavelength region 3800-8000 Å. Tables listing the new energy levels are given in the paper; tables listing the spectral lines with log gf ≥ -1.5 that are transitions to the 4f energy levels are given in the Online Material. These new levels produce 18 000 lines throughout the spectrum from the ultraviolet to the infrared. Tables 6-9 are also available in electronic form 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/520/A57
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).
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.
Thompson, Andrew R; Donnison, Jenny; Warnock-Parkes, Emma; Turpin, Graham; Turner, James; Kerr, Ian B
2008-04-01
This study sought to explore community mental health teams' (CMHTs) experiences of receiving an innovative introductory level training in cognitive analytic therapy (CAT). CMHTs are important providers of care for people with mental health problems. Although CMHTs have many strengths, they have been widely criticized for failing to have a shared model underlying practice. Inter-professional training which develops shared therapeutic models from which to plan care delivery is, therefore, essential. We have been developing such a training based on the psychotherapeutic principles of CAT. Twelve community mental health staff (six mental health social workers and six community psychiatric nurses) were interviewed by an independent interviewer following the completion of the training programme. The interviews were analysed using a qualitative thematic analysis. The analysis revealed that the programme increased the participants' self-assessed therapeutic confidence and skill and fostered the development of a shared model within the team, although the training was also perceived as adding to workload. The results of this study suggest that whole-team CAT training may facilitate cohesion and also suggest that having some shared common language is important in enabling and supporting work with 'difficult' and 'complex' clients, for example, those with personality disorders. Further development of such training accompanied by rigorous evaluation should be undertaken. PMID:18307602
High-level ab initio potential energy surfaces and vibrational energies of H2CS
NASA Astrophysics Data System (ADS)
Yachmenev, Andrey; Yurchenko, Sergei N.; Ribeyre, Tristan; Thiel, Walter
2011-08-01
Six-dimensional (6D) potential energy surfaces (PESs) of H2CS have been generated ab initio using the recently proposed explicitly correlated (F12) singles and doubles coupled cluster method including a perturbational estimate of connected triple excitations, CCSD(T)-F12b [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] in conjunction with F12-optimized correlation consistent basis sets. Core-electron correlation, high-order correlation, scalar relativistic, and diagonal Born-Oppenheimer terms were included as additive high-level (HL) corrections. The resulting 6D PESs were represented by analytical functions which were used in variational calculations of the vibrational term values below 5000 cm-1. The best PESs obtained with and without the HL corrections, VQZ-F12* HL and VQZ-F12*, reproduce the fundamental vibrational wavenumbers with mean absolute deviations of 1.13 and 1.22 cm-1, respectively. A detailed analysis of the effects of the HL corrections shows how the VQZ-F12 results benefit from error cancellation. The present purely ab initio PESs will be useful as starting points for empirical refinements towards an accurate "spectroscopic" PES of H2CS.
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.
Temperature dependent energy levels of methylammonium lead iodide perovskite
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.
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.
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.
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
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…
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
Energy levels and radiative transition rates for Ba XLVIII
NASA Astrophysics Data System (ADS)
Khatri, Indu; Goyal, Arun; Aggarwal, Sunny; Singh, A. K.; Mohan, Man
2016-01-01
Energy levels and radiative rates are reported for transitions in F-like Ba XLVIII. Configuration interaction has been included among 27 configurations (generating 431 levels) over a wide energy range up to 618 Rydbergs, and the fully relativistic multi-configurational Dirac-Fock method adopted for the calculations. To assess the accuracy, calculations have also been performed with the flexible atomic code, FAC. Radiative rates, oscillator strengths and line strengths are reported for all electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions from the lowest 3 levels, although calculations have been performed for a much larger number of levels. We have made comparisons of our results with existing available results and a good agreement has been achieved. Additionally, lifetimes for all 431 levels are listed.
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.
NASA Astrophysics Data System (ADS)
Shi, De-Heng; Liu, Yu-Fang; Sun, Jin-Feng; Zhu, Zun-Lue; Yang, Xiang-Dong
2006-12-01
The reasonable dissociation limit of the second excited singlet state B1Π of 7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B1Π state are calculated using a symmetry-adapted-cluster configuration-interaction method in full active space. The whole potential energy curve for the B1Π state is obtained over the internuclear distance ranging from about 0.10 nm to 0.54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B1Π state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B1Π state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.
Global Sea Level Rise and the Earth's Energy Balance
NASA Astrophysics Data System (ADS)
Willis, J.; Hobbs, W. R.
2012-12-01
As the oceans warm due to human-caused climate change, they contribute to both global and regional sea level rise. But the uptake of heat by the ocean also reflects the net radiative imbalance of the planet due to human interference with the climate. Global sea level rise and its components therefore provide a constraint on the Earth's Energy Balance, and vice versa. We will present an assessment of the sea level and energy budgets and their implications for the magnitude of deep ocean warming and net radiative forcing over the past decade. Observations from satellite altimeters and the GRACE gravity mission will be compared with in situ observations of ocean warming. In addition, we will consider observations from the Clouds and the Earth's Radiant Energy System (CERES) instruments to assess the Earth's net radiation balance. Finally, a new estimate of bias corrections for the XBT observations will be assessed and presented.
NASA Technical Reports Server (NTRS)
Ivanenko, I. P.; Kanevsky, B. L.; Roganova, T. M.; Sizov, V. V.; Triphonova, S. V.
1985-01-01
Analytical and numerical methods of calculation of the energy and three dimensional EPS characteristics are reported. The angular and lateral functions of electrons in EPS have been obtained by the Landau and small angle approximations A and B and compared with earlier data. A numerical method of solution of cascade equations for the EPS distribution function moments has been constructed. Considering the equilibrium rms angle as an example, errors appearing when approximating the elementary process cross sections by their asymptotic expressions are analyzed.
Electronic energy levels of intermediates in the laboratory
NASA Astrophysics Data System (ADS)
Howard, I. A.; Horlick, G.
1980-12-01
Using the multiple scattering X-alpha method, electronic energy levels have been found self-consistently for the intermediates Ni(CO)(n), n = 1,2,3 in the formation of nickel tetracarbonyl via the Ni-CO surface reaction. Linear geometries have been assumed for NiCO and Ni(CO)2, and a trigonal planar conformation for Ni(CO)3, in accordance with previously published IR spectra. The intermediates were assumed to be in the gas phase, free of surface interaction. From the energy level structure found, all three of the intermediates were determined to be diamagnetic, as Ni(CO)4 is known to be.
Electronic energy levels of intermediates in the nickel carbonylation reaction
NASA Astrophysics Data System (ADS)
Howard, I. A.; Pratt, G. W.; Johnson, K. H.; Dresselhaus, G.
1981-03-01
Using the multiple scattering Xa method, electronic energy levels have been found self-consistently for the intermediates Ni(CO)n, n = 1,2,3 in the formation of nickel tetracarbonyl via the Ni-CO surface reaction. Linear geometries have been assumed for NiCO and Ni(CO)2, and a trigonal planar conformation for Ni(CO)3, in accordance with previously published IR spectra. The intermediates were assumed to be in the gas phase, free of surface interaction. From the energy level structure found, all three of the intermediates were determined to be diamagnetic, as Ni(CO)4 is known to be.
ERIC Educational Resources Information Center
Waern, Yvonne
It is suggested that a reader's idea structure will affect processing of incoming information. Two aspects of the idea structure are further developed--the truth value aspect and the analytic level aspect. The idea structure can be characterized by ideas consisting of propositions which are considered to be more or less true or false (beliefs), or…
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.
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
Thirty-seventh ORNL/DOE conference on analytical chemistry in energy technology: Abstracts of papers
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.
Twenty-ninth ORNL/DOE conference on analytical chemistry in energy technology. Abstracts of papers
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)
S-matrix calculations of energy levels of alkalilike ions
NASA Astrophysics Data System (ADS)
Sapirstein, Jonathan; Cheng, K. T.
2013-05-01
A recent S-matrix based QED calculation of energy levels of the lithium isoelectronic sequence is extended to the general case of a valence electron outside an arbitrary filled core. Formulas are presented that allow calculation of the energy levels of valence ns , np1 / 2 , np3 / 2 , nd3 / 2 , and nd5 / 2 states. Emphasis is placed on modifications of the lithiumlike formulas required because more than one core state is present, and a discussion of an unusual feature of the two-photon exchange contribution involving autoiononizing states is given. The method is illustrated with a calculation of energy levels of the sodium isoelectronic sequence, with results for 3s1 / 2 , 3p1 / 2 , and 3p3 / 2 energies tabulated for the range Z = 20 - 100 . A detailed breakdown of the calculation is given for Z = 74 . Comparison with experiment and other calculations is given, and prospects for extension of the method to ions with more complex electronic structure discussed. The work of JS was supported in part by NSF Grant No. PHY-1068065. The work of KTC was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Degeneracy of energy levels of pseudo-Gaussian oscillators
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.
Efficiencies of thermodynamics when temperature-dependent energy levels exist.
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
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).
Okazaki, Mitsuyo; Yamashita, Shizuya
2016-01-01
Recently, we developed an analytical method for determining the lipid levels and particle numbers in lipoprotein subclasses covering a wide size range from chylomicrons to small high density lipoproteins, by using gel permeation high-performance liquid chromatography (GP-HPLC). The challenges in analytical methods on lipoprotein subclasses have been addressed from 1980 by Hara and Okazaki using commercial TSK gel permeation columns. Later, the improvements in the hardware, separation and detection of lipoproteins, and the data processing software, using a Gaussian distribution approximation to calculate lipid levels of lipoprotein subclasses, have been extensively utilized in these analytical methods for over thirty years. In this review, we describe on the recent advances in analytical methods on lipoprotein subclasses based on various techniques, and the calculation of particle numbers from lipid levels by GPHPLC using the "spherical particle model". Free/ester ratio of cholesterol in particular lipoprotein subclass was accurately estimated from triglyceride, total cholesterol (free and esterified) and the size of the particle based on this model originally proposed by Shen and Kezdy. PMID:27041512
Spectrum and energy levels of kryptonlike ion Nb VI
Reader, J.; Ekberg, J.O.
1993-05-01
The spectrum of five-times ionized niobium, Nb, VI, was observed from 238 to 2700 {angstrom} with sliding spark discharges on 10.7-m normal- and grazing-incidence spectrographs. Experimental energies were determined for all levels of the 4s{sup 2}4p{sup 6}, 4s{sup 2}4p{sup 6}, 4s{sup 2}4p{sup 5}4d, 4f, 5s, 5p, 5g, 6s, and 4s4p{sup 6}4d configurations as well as some levels of 4p{sup 5}6g. A total of 291 lines were classified as transitions between 88 observed levels. A previous analysis of this spectrum was found to be totally erroneous. Large hyperfine splittings were found for several levels of the 4p{sup 5}5s and 5p configurations. The observed configurations were theoretically interpreted by means of Hartree-Fock calculations and least squares fits of the energy parameters to the observed levels. A revised value of the ionization energy was obtained from the 4p{sup 5}5g and 6g configurations.
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).
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.
Energy levels of double triangular graphene quantum dots
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.
NASA Astrophysics Data System (ADS)
Zou, Wenli; Filatov, Michael; Cremer, Dieter
2011-06-01
The analytical energy gradient of the normalized elimination of the small component (NESC) method is derived for the first time and implemented for the routine calculation of NESC geometries and other first order molecular properties. Essential for the derivation is the correct calculation of the transformation matrix U relating the small component to the pseudolarge component of the wavefunction. The exact form of {partial {U}}/{partial λ } is derived and its contribution to the analytical energy gradient is investigated. The influence of a finite nucleus model and that of the picture change is determined. Different ways of speeding up the calculation of the NESC gradient are tested. It is shown that first order properties can routinely be calculated in combination with Hartree-Fock, density functional theory (DFT), coupled cluster theory, or any electron correlation corrected quantum chemical method, provided the NESC Hamiltonian is determined in an efficient, but nevertheless accurate way. The general applicability of the analytical NESC gradient is demonstrated by benchmark calculations for NESC/CCSD (coupled cluster with all single and double excitation) and NESC/DFT involving up to 800 basis functions.
Levelized cost of energy for a Backward Bent Duct Buoy
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
Determination of the nuclear level density at high excitation energy
Chbihi, A.; Sobotka, L.G.; Nicolis, N.G.; Sarantites, D.G.; Stracener, D.W.; Majka, Z. ); Hensley, D.C.; Beene, J.R.; Halbert, M.L. )
1991-02-01
Evaporation simulations are presented to illustrate the problems associated with the determination of the nuclear level density constant at high excitation energy from evaporation spectra. The methods of using either the total (whole chain) spectra or the difference (from two different initial excitation energies) spectra are discussed. Data from the study of the reaction 701 MeV {sup 28}Si+{sup 100}Mo are presented and both methods are used to extract the level density constant. We find that in order to reproduce the slopes of the light particle spectra the level density constant must have a value near 1/10{ital A}-- 1 / 11 {ital A} for excited nuclei with statistical temperatures in the range of 3.5 to 5.5 MeV. This presumes that the only parameter adjustment required to treat the decay of highly exited nuclei is the level density constant. If this is so, the shapes of the evaporation spectra imply a reduction in the level density constant from the value required to explain the decay of less highly excited nuclei, a conclusion reached by others. However, the reduced level density constant leads to an overproduction of deuterons and tritons. This suggests that a more complicated set of parameter adjustments may be required to treat the decay of highly excited nuclei.
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.
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.
Gayley, K. G.; Mutel, R. L.; Jaeger, T. R.
2009-12-01
We derive analytic expressions and approximate them in closed form, for the effective detection aperture for Cerenkov radio emission from ultra-high-energy neutrinos striking the Moon. The resulting apertures are in good agreement with recent Monte Carlo simulations and support the conclusion of James and Protheroe that neutrino flux upper limits derived from the GLUE search were too low by an order of magnitude. We also use our analytic expressions to derive scaling laws for the aperture as a function of observational and lunar parameters. We find that at low frequencies downward-directed neutrinos always dominate, but at higher frequencies, the contribution from upward-directed neutrinos becomes increasingly important, especially at lower neutrino energies. Detecting neutrinos from Earth near the Greisen-Zatsepin-Kuz'min regime will likely require radio telescope arrays with extremely large collecting area (A{sub e} approx 10{sup 6} m{sup 2}) and hundreds of hours exposure time. Higher-energy neutrinos are most easily detected using lower frequencies. Lunar surface roughness is a decisive factor for obtaining detections at higher frequencies (nuapprox> 300 MHz) and higher energies (E approx> 10{sup 21} eV).
Core level binding energies of functionalized and defective graphene.
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. PMID:24605278
Core level binding energies of functionalized and defective graphene
Kaukonen, Markus; Havu, Paula; Ljungberg, Mathias P; Ayala, Paola; Kauppinen, Esko I
2014-01-01
Summary 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. PMID:24605278
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
Electron Energy Levels in the 1D-2D Transition
NASA Astrophysics Data System (ADS)
Pepper, Michael; Sanjeev, Kumar; Thomas, Kalarikad; Creeth, Graham; English, David; Ritchie, David; Griffiths, Jonathan; Farrer, Ian; Jones, Geraint
Using GaAs-AlGaAs heterostructures we have investigated the behaviour of electron energy levels with relaxation of the potential confining a 2D electron gas into a 1D configuration. In the ballistic regime of transport, when the conductance shows quantized plateaux, different types of behaviour are found according to the spins of interacting levels, whether a magnetic field is applied and lifting of the momentum degeneracy with a source-drain voltage. We have observed both crossing and anti-crossing of levels and have investigated the manner in which they can be mutually converted. In the presence of a magnetic field levels can cross and lock together as the confinement is altered in a way which is characteristic of parallel channels. The overall behaviour is discussed in terms of electron interactions and the wavefunction flexibility allowed by the increasing two dimensionality of the electron distribution as the confinement is weakened. Work supported by UK EPSRC.
Framework for State-Level Renewable Energy Market Potential Studies
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.
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
NASA Astrophysics Data System (ADS)
Yeh, Hund-Der; Chuang, Mo-Hsiung
2014-05-01
Tide-induced head fluctuation in a two-dimensional estuarine aquifer system is complicated and rather important in dealing with many groundwater management or remediation problems. The conceptual model of the aquifer system we considered is anisotropic, multi-layered with a bending estuarine bank, and subject to the tidal fluctuation effects from both the sea shore and estuarine river. The solution of the model describing the groundwater head distribution in such a coastal aquifer system is developed based on the method of separation of variables and a coordinate transformation applied to the river boundary at the bend with an angle of arbitrary degree to the line perpendicular to the sea shore. The solutions by Sun (Sun H. A two-dimensional analytical solution of groundwater response to tidal loading in an estuary, Water Resour. Res. 1997; 33:1429-35) as well as Tang and Jiao (Tang Z. and J. J. Jiao, A two-dimensional analytical solution for groundwater flow in a leaky confined aquifer system near open tidal water, Hydrological Processes, 2001; 15: 573-585) can be shown to be special cases of the present solution if the degree of the bending angle is zero. On the basis of the analytical solution, the groundwater head distribution in response to estuarine boundary is examined and the influences of anisotropy, leakage, hydraulic parameters, and bending angle on the groundwater head fluctuation are investigated and discussed.
Energy level offset analysis of lead atom in laser plasma
NASA Astrophysics Data System (ADS)
Zhou, X. M.; Chen, C. S.; Man, B. Y.; Guo, J.; Wang, J.
2009-08-01
The optical emission spectra of the plasma generated by a 1064 nm laser irradiation of lead target in air were recorded and analyzed. Temporal evolvement trait of spectral lines was investigated. The Stark width and line shift were measured at different delay time and laser energies. The electron densities were determined using Stark-broadening parameters of spectral lines. The atomic energy level offset in plasma surroundings was explored by analyzing the line shift. The experimental data of Stark widths and line shifts were analyzed using the regularity of the Stark parameters’ dependence on effective ionization potential. However an inverse experimental result was found compared with the theoretical calculation. In addition, the change of the Stark widths and line shifts with the delay time and laser energies was discussed.
Energy level modeling of lanthanide materials: review and uncertainty analysis.
Joos, Jonas J; Poelman, Dirk; Smet, Philippe F
2015-07-15
Energy level schemes are an essential tool for the description and interpretation of atomic spectra. During the last 40 years, several empirical methods and relationships were devised for constructing energy level schemes of lanthanide defects in wide band gap solids, culminating in the chemical shift model by Thiel and Dorenbos. This model allows us to calculate the electronic and optical properties of the considered materials. However, an unbiased assessment of the accuracy of the obtained values of the calculated parameters is still lacking to a large extent. In this paper, error margins for calculated electronic and optical properties are deduced. It is found that optical transitions can be predicted within an acceptable error margin, while the description of phenomena involving conduction band states is limited to qualitative interpretation due to the large error margins for physical observables such as thermal quenching temperature, corresponding to standard deviations in the range 0.3-0.5 eV for the relevant energy differences. As an example, the electronic structure of lanthanide doped calcium thiogallate (CaGa2S4) is determined, taking the experimental spectra of CaGa2S4:Ln(Q+) (Ln(Q+) = Ce(3+), Eu(2+), Tm(3+)) as input. Two different approaches to obtain the shape of the zig-zag curves connecting the 4f levels of the different lanthanides are explored and compared. PMID:26129935
Energy levels scheme simulation of divalent cobalt doped bismuth germanate
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.
A Detailed Level Kinetics Model of NO Vibrational Energy Distributions
NASA Technical Reports Server (NTRS)
Sharma, Surendra P.; Gilmore, John; Cavolowsky, John A. (Technical Monitor)
1996-01-01
Several contemporary problems have pointed to the desirability of a detailed level kinetics approach to modeling the distribution of vibrational energy in NO. Such a model is necessary when vibrational redistribution reactions are insufficient to maintain a Boltzmann distribution over the vibrational energy states. Recent calculations of the rate constant for the first reaction of the Zeldovich mechanism (N2 + O (goes to) NO + N) have suggested that the product NO is formed in high vibrational states. In shock layer flowfields, the product NO molecules may experience an insufficient number of collisions to establish a Boltzmann distribution over vibrational states, thus necessitating a level kinetics model. In other flows, such as expansions of high temperature air, fast, near-resonance vibrational energy exchanges with N2 and O2 may also require a level specific model for NO because of the relative rates of vibrational exchange and redistribution. The proposed report will integrate computational and experimental components to construct such a model for the NO molecule.
Examining the energy cost and intensity level of prenatal yoga
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
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.
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.
Analytical yield spectrum approach to electron energy degradation in earth's atmosphere
NASA Astrophysics Data System (ADS)
Haider, S. A.; Singhal, R. P.
1983-09-01
The analytical yield spectrum approach developed by Green et al. (1977) and Jackman and Green (1979) and extended by Singhal et al. (1980) and Singhal and Green (1981) is used to calculate the electron flux, excitation, and ionization profiles. The method, as applied in its full detail to the earth's atmosphere, is introduced, and the results it yields are compared with those obtained by Banks et al. (1974) and Mantas and Walker (1976). With regard to excitation, good agreement with the results of Mantas and Walker is found as far as the position of the peak is concerned. At low altitudes, the results obtained here show a gradual fall off of the excitation rate; this is in contrast to the sharp cutoff obtained by Mantas and Walker. A possible reason for this is that the present results are based on Monte Carlo studies in which the electrons are followed down to the lowest excitation threshold. This leads to more straggling. Another reason for the low altitude tail may involve the use of smooth analytical functions.
Energy levels and radiative rates for transitions in Ti VI
NASA Astrophysics Data System (ADS)
Aggarwal, Kanti; Keenan, Francis; Msezane, Alfred Z.
2012-06-01
Energies for 568 levels among the n=3+3p^64l+3s3p^54l configurations of Ti VI are calculated using the GRASP (General-purpose Relativistic Atomic Structure Program) code, which is based on the multi-configuration Dirac-Fock (MCDF) method. Additionally, radiative rates are calculated for all types of transitions, namely electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2). Lifetimes are also calculated for all the levels and extensive comparisons are made with the earlier available data as well as with other parallel calculations from the FAC (Flexible Atomic Code). Discrepancies for several levels with the earlier calculations of Mohan et al, (ADNDT 93 105 (2007)) are highlighted.
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.
Energy level control: toward an efficient hot electron transport
Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu
2014-01-01
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. PMID:25099864
Vintage-level energy and environmental performance of manufacturing establishments
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.
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.
Fermi level stabilization energy in group III-nitrides
Li, S.X.; Yu, K.M.; Wu, J.; Jones, R.E.; Walukiewicz, W.; AgerIII, J.W.; Shan, W.; Haller, E.E.; Lu, Hai; Schaff, William J.
2005-01-07
Energetic particle irradiation is used to systematically introduce point defects into In{sub 1-x}Ga{sub x}N alloys over the entire composition range. Three types of energetic particles (electrons, protons, and {sup 4}He{sup +}) are used to produce a displacement damage dose spanning five decades. In InN and In-rich InGaN the free electron concentration increases with increasing irradiation dose but saturates at a sufficiently high dose. The saturation is due to Fermi level pinning at the Fermi Stabilization Energy (E{sub FS}), which is located at 4.9 eV below the vacuum level. Electrochemical capacitance-voltage (ECV) measurements show that the pinning of the surface Fermi energy at E{sub FS} is also responsible for the surface electron accumulation in as-grown InN and In-rich InGaN alloys. The results are in agreement with the amphoteric defect model that predicts that the same type of native defects are responsible for the Fermi level pinning in both cases.
Fermi-level stabilization energy in group III nitrides
Li, S.X.; Jones, R.E.; Haller, E.E.; Yu, K.M.; Wu, J.; Walukiewicz, W.; Ager, J.W. III; Shan, W.; Lu Hai; Schaff, William J.
2005-04-15
Energetic particle irradiation is used to systematically introduce point defects into In{sub 1-x}Ga{sub x}N alloys over the entire composition range. Three types of energetic particles (electrons, protons, and {sup 4}He{sup +}) are used to produce a displacement damage dose spanning five decades. In InN and In-rich InGaN the free electron concentration increases with increasing irradiation dose but saturates at a sufficiently high dose. The saturation is due to Fermi level pinning at the Fermi stabilization energy (E{sub FS}), which is located at 4.9 eV below the vacuum level. Electrochemical capacitance-voltage (ECV) measurements show that the pinning of the surface Fermi energy at E{sub FS} is also responsible for the surface electron accumulation in as-grown InN and In-rich InGaN alloys. The results are in agreement with the amphoteric defect model that predicts that the same type of native defects are responsible for the Fermi level pinning in both cases.
NASA Astrophysics Data System (ADS)
Versluis, Louis; Ziegler, Tom
1988-01-01
An algorithm, based on numerical integration, has been proposed for the evaluation of analytical energy gradients within the Hartree-Fock-Slater (HFS) method. The utility of this algorithm in connection with molecular structure optimization is demonstrated by calculations on organics, main group molecules, and transition metal complexes. The structural parameters obtained from HFS calculations are in at least as good agreement with experiment as structures obtained from ab initio HF calculations. The time required to evaluate the energy gradient by numerical integration constitutes only a fraction (40%-25%) of the elapsed time in a full HFS-SCF calculation. The algorithm is also suitable for density functional methods with exchange-correlation potential different from that employed in the HFS method.
A new analytical potential energy surface for the singlet state of He{sub 2}H{sup +}
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.
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.
LeClair, Robert J.; Wang Yinkun; Zhao Peiying; Boileau, Michel; Wang, Lilie; Fleurot, Fabrice
2006-05-15
A CdZnTe detector (CZTD) can be very useful for measuring diagnostic x-ray spectra. The semiconductor detector does, however, exhibit poor hole transport properties and fluorescence generation upon atomic de-excitations. This article describes an analytic model to characterize these two phenomena that occur when a CZTD is exposed to diagnostic x rays. The analytical detector response functions compare well with those obtained via Monte Carlo calculations. The response functions were applied to 50, 80, and 110 kV x-ray spectra. Two 50 kV spectra were measured; one with no filtration and the other with 1.35 mm Al filtration. The unfiltered spectrum was numerically filtered with 1.35 mm of Al in order to see whether the recovered spectrum resembled the filtered spectrum actually measured. A deviation curve was obtained by subtracting one curve from the other on an energy bin by bin basis. The deviation pattern fluctuated around the zero line when corrections were applied to both spectra. Significant deviations from zero towards the lower energies were observed when the uncorrected spectra were used. Beside visual observations, the exposure obtained using the numerically attenuated unfiltered beam was compared to the exposure calculated with the actual filtered beam. The percent differences were 0.8% when corrections were applied and 25% for no corrections. The model can be used to correct diagnostic x-ray spectra measured with a CdZnTe detector.
NASA Astrophysics Data System (ADS)
Chesnaux, R.
2015-11-01
The impacts of sea-level rise due to climate change on seawater intrusion in sloping-shore coastal unconfined aquifers are investigated. The study provides four closed-form analytical solutions for: (1) assessing the change in water-table elevation of coastal aquifers resulting from sea-level rise; (2) calculating the magnitude of the change of the saltwater inland toe migration within coastal aquifers in a context of sea-level rise; (3) measuring the change of groundwater travel times through coastal aquifers in a context of sea-level rise, and (4) calculating the change in the quantity (changes of volume) of coastal fresh groundwater resources in a context of sea-level rise. The solutions apply to Dupuit-flow type conditions considering one-dimensional horizontal flow for homogenous and isotropic unconfined aquifers recharged by constant surface infiltration and discharging to the ocean, under steady-state conditions and assuming a sharp interface of the saltwater/freshwater transition zone. Examples are provided to illustrate how to apply the new solutions and conduct sensitivity analyses of the critical parameters involved in the equations. Taking into account the angle of the shore slope, these solutions constitute new analytical tools aiming to better measure the effects of land-surface inundation and anticipate changes in groundwater resources in coastal aquifers in a context of climate change.
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.
NASA Astrophysics Data System (ADS)
Ooi, B. L.; Gilbert, J. M.; Aziz, A. Rashid A.
2016-05-01
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.
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.
NASA Astrophysics Data System (ADS)
Schindlmayr, Arno
2013-02-01
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated numerically even for very simple systems. In this paper I describe a nontrivial model consisting of two electrons on the surface of a sphere, interacting with the normal long-range Coulomb potential, and show that the GW self-energy, in the absence of self-consistency, can in fact be derived completely analytically in this case. The resulting expression is subsequently used to analyze the convergence of the energy gap between the highest occupied and the lowest unoccupied quasiparticle orbital with respect to the total number of states included in the spectral summations. The asymptotic formula for the truncation error obtained in this way, whose dominant contribution is proportional to the cutoff energy to the power -3/2, may be adapted to extrapolate energy gaps in other systems.
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.
Energy level alignment in Au/pentacene/PTCDA trilayer stacks
NASA Astrophysics Data System (ADS)
Sehati, P.; Braun, S.; Fahlman, M.
2013-09-01
Ultraviolet photoelectron spectroscopy is used to investigate the energy level alignment and molecular orientation at the interfaces in Au/pentacene/PTCDA trilayer stacks. We deduced a standing orientation for pentacene grown on Au while we conclude a flat lying geometry for PTCDA grown onto pentacene. We propose that the rough surface of polycrystalline Au induces the standing geometry in pentacene. It is further shown that in situ deposition of PTCDA on pentacene can influence the orientation of the surface pentacene layer, flipping part of the surface pentacene molecules into a flat lying geometry, maximizing the orbital interaction across the pentacene-PTCDA heterojunction.
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.
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.
Delcey, Mickaël G; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
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 S0 and 0.11 Å for T1, 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. PMID:24811621
NASA Astrophysics Data System (ADS)
Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland; González, Leticia
2014-05-01
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 S0 and 0.11 Å for T1, 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.
NASA Technical Reports Server (NTRS)
King, H. F.; Komornicki, A.
1986-01-01
Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.
[An analytic method of wavelet energy value to evaluate the contraction intensity of uterus].
Yang, Jianping; Xiao, Kaixuan
2012-02-01
The data of uterine contraction pressure is the information source for extracting uterine contractions status. Because there is a variety of interference existing in contraction pressure data, commonly used methods such as uterine contraction intensity integration method can not obtain decent evaluation results. We used the bior 2.4 biorthogonal wavelet to decompose and reconstruct the pressure data in order to obtain the best denoising effect. Combining with the denoised results, we proposed an algorithm of the wavelet energy value. Based on the algorithm, we calculated the curve of wavelet energy value. It was proved that using the curve of wavelet energy value can better identify contractions waveform and evaluation contractions intensity. PMID:22404012
Public budgets for energy RD&D and the effects on energy intensity and pollution levels.
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
NASA Astrophysics Data System (ADS)
Zou, Wenli; Filatov, Michael; Cremer, Dieter
2015-06-01
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 Hg2 and Cn2, which are due to the admixture of more bonding character to the highest occupied spinors.
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.
Zou, Wenli; Filatov, Michael; Cremer, Dieter
2015-06-01
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 Hg2 and Cn2, which are due to the admixture of more bonding character to the highest occupied spinors. PMID:26049478
Lan, W G; Wong, M K; Chen, N; Sin, Y M
1995-04-01
The theory and methodology of a three-level orthogonal array design as a chemometric method for the optimization of analytical procedures were developed. In the theoretical section, firstly, the matrix of a three-level orthogonal array design is described and orthogonality is proved by a quadratic regression model. Next, the assignment of experiments in a three-level orthogonal array design and the use of the triangular table associated with the corresponding orthogonal array matrix are illustrated, followed by the data analysis strategy, in which significance of the different factor effects is quantitatively evaluated by the analysis of variance (ANOVA) technique and the percentage contribution method. Then, a quadratic regression equation representing the response surface is established to estimate each factor that has a significant influence. Finally, on the basis of the quadratic regression equation established, the derivative algorithm is used to find the optimum value for each variable considered. In the application section, microwave dissolution for the determination of selenium in biological samples by hydride generation atomic absorption spectrometry is employed, as a practical example, to demonstrate the application of the proposed three-level orthogonal array design in analytical chemistry. PMID:7771675
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.
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
NASA Astrophysics Data System (ADS)
Martyanov, Vladimir; Kocharovsky, Vladimir; Kocharovsky, Vitaly
We present analytical description of a self-consistent stationary boundary layer formed between the magnetized and nonmagnetized collisionless plasmas with arbitrary energy distribution of particles. Various spatial profiles of the current and respective particle distributions in the neutral current sheets are found on the basis of the self-consistency equation of the Grad-Shafranov type, which takes into account a homogeneous external magnetic field. The solutions are obtained due to development of the method of invariants of particle motion (Astron. Lett. 36, 396 (2010)) and provide, for the first time, a detailed description of various transition domains in the magnetospheres of stars and planets, in particular, boundary regions formed by an interaction of a solar wind with an interstellar medium or Earth magnetosphere. We restrict ourselves to the shearless magnetic field configurations and consider four special dependencies of particle distribution function on momentum parallel to current direction, which make it possible to detail the relations between the magnetic field profile, plasma density, and particle anisotropy gradient, including both thin and thick (with respect to a particle gyroradius) layers. Special attention is paid to the cases of an utmost sharp boundary between the magnetized and nonmagnetized plasmas and to the cases where there are sections of a boundary current sheet with magnetic field energy density exceeding kinetic energy density of plasma particles. The kinetic instabilities and reconnection phenomena are also discussed, especially the ones related to the Weibel instability in the weakly magnetized parts of the boundary layer. These analytical results are applied to the analysis of the spacecraft observations of the magnetized-nonmagnetized boundaries in cosmic plasma.
An analytical study of a lead-acid flow battery as an energy storage system
NASA Astrophysics Data System (ADS)
Bates, Alex; Mukerjee, Santanu; Lee, Sang C.; Lee, Dong-Ha; Park, Sam
2014-03-01
The most important issue with our current clean energy technology is the dependence on environmental conditions to produce power. To solve this problem a wide range of energy storage devices are being explored for grid-scale energy storage including soluble lead-acid flow batteries. Flow batteries offer a unique solution to grid-scale energy storage because of their electrolyte tanks which allow easy scaling of storage capacity. This study seeks to further understand the mechanisms of a soluble lead acid flow battery using simulations. The effects of varies changes to operating conditions and the system configuration can be explored through simulations. The simulations preformed are 2D and include the positive electrode, negative electrode, and the flow space between them. Simulations presented in this study show Pb(II) surface concentration, external electric potential, and PbO/PbO2 surface concentration on the positive electrode. Simulations have shown increasing cell temperature can increase external electric potential by as much as 0.2 V during charge. Simulations have also shown electrolyte velocity is an important aspect when investigating lead deposition onto the electrodes. Experimental work was performed to validate simulation results of current density and voltage. Good correlation was found between experimental work and simulation results.
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.
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
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.
Identifying Energy-Efficient Concurrency Levels using Machine Learning
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.
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
Assessing regional wind energy resources with biological indicators: A decision-analytic approach
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.
Xie, Wangshen; Song, Lingchun; Truhlar, Donald G.; Gao, Jiali
2008-01-01
A previous article proposed an electronic structure-based polarizable potential, called the explicit polarization (X-POL) potential, to treat many-body polarization and charge delocalization effects in polypeptides. Here, we present a variational version of the X-POL potential, in which the wave function of the entire molecular system is variationally optimized to yield the minimum total electronic energy. This allows the calculation of analytic gradients, a necessity for efficient molecular dynamics simulations. In this paper, the detailed derivations of the Fock matrix and analytic force are presented and discussed. The calculations involve a double self-consistent-field procedure in which the wave function of each fragment is self-consistently optimized in the presence of other fragments, and in addition the polarization of the entire system is self-consistently optimized. The variational X-POL potential has been implemented in the Chemistry at Harvard Molecular Mechanics (CHARMM) package and tested successfully for small model compounds. PMID:18570492
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.
NASA Astrophysics Data System (ADS)
Stübbe, Oliver
2015-03-01
Optical interconnects on printed circuit board level are a promising choice to support high bandwidth for short distance interconnects. These interconnects consists of highly multimode step index waveguides with rectangular core cross sections. Therefore ray tracing is an excellent method to determine the optical path parameters, e.g. optical power, ray path lengths and local ray directions. Based on these parameters the step response, the transient transfer function and the coupling behavior can be calculated. Classical ray tracing methods calculates the optical path parameters of each ray by successively computing internal reflections until a termination condition is reached. Therefore the computing time depends on the number of internal reflections. If the optical waveguide consists of cascaded straight and curved segments, e. g. point-to-point interconnects, one can use the analytic ray tracing method to determine the optical path parameters. The whole path parameters of each ray are determined by one analytical computation. The computing time depends on the number of segments. The analytic ray tracing method is unusable to determine ray path parameters of segments with varying core cross sections, e.g. tapers, crossings, splitters and combiners.
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.
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.%.
NASA Astrophysics Data System (ADS)
Chervanyov, A. I.; Heinrich, G.
2012-08-01
By applying the Edwards self-consistent field theory, we calculate the polymer density and free energy excesses caused by the presence of nanocolloids in the excluded volume polymer system. Using the obtained results, we have calculated the depletion potential U as a function of the separation between colloids, colloid radius, polymer volume fraction, and polymer gyration radius. Upon analyzing the obtained results against the known exact asymptotic small-separation limit and scaling relations, we propose an approximate expression for U that builds upon our exact result. This expression is shown to give excellent agreement with Monte Carlo simulations. Reliability of the derived analytical expression for the depletion potential and its relation to the previous theoretical and simulation work are thoroughly discussed.
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
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.
NASA Astrophysics Data System (ADS)
Maenhaut, W.; Thiessen, L.; Verduyn, G.
1990-04-01
The respirable immission levels of 11 paniculate elements (i.e. Si, S, K., Ca, Ti, Mn, Fe, Cu, Zn, Br, and Pb) for a cyclist in Brussels' traffic were assessed. To this end, a personal aerosol sampler (in which the respirable size fraction was collected on a Nuclepore filter) was carried on about 180 bicycle trips between a private home in a Brussels' suburb and an institute in the city center. All filter samples were analyzed by PIXE. The respirable immission levels of S, Pb and Zn were related to the results from stationary total aerosol collectors which are operated on a routine basis at various locations in the greater Brussels area. It was found that the cyclist's respirable immission levels can quite well be predicted from the stationary data for S, only to some extent for Pb, and not really for Zn. The 3- to 5-element data sets from the stationary samplers (with levels for S, Zn, and Pb, and occasionally also for Mn and Cu) were examined for interstation and interelement correlations. It appeared that the interelement correlations at each station were weaker than the interstation correlations for each element. The data set with concentrations of 11 elements in the bicycle trip samples was subjected to absolute principal components analysis in order to assess the dominant sources of the elements and to apportion the elemental concentrations to the sources. Four source types (components) were identified, i.e. a traffic component, a mixed road dust/soil dust/coal fly ash source, a sulfate component, and a component which was tentatively assigned to a mixture of industrial and incinerator emissions. The traffic source was responsible for most of the Pb and Br, but it was also the major source for Cu and Fe; Si, Ca and Ti originated predominantly from the mixed dust source; the sulfate component was responsible for most of the S; and the contributions from the industrial/incinerator emissions were least pronounced.
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.
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).
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.
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.
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.
Department of Energy pretreatment of high-level and low-level wastes
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.
DEVELOPMENT OF TECHNOLOGIES AND ANALYTICAL CAPABILITIES FOR VISION 21 ENERGY PLANTS
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.
A new semi-analytical treatment of the effect of supernovae on ULIRG spectral energy distributions
NASA Astrophysics Data System (ADS)
Jenner, Clare Elizabeth
This work presents a method for generating synthetic spectra of Ultra-Luminous Infrared Galaxies (ULIRGS) using AGN, HII region and supernovae source functions. The AGN element represents the far-infrared contribution to the ULIRG spectrum from an energetic central engine. It is modelled using a quasar source embedded in an axi-symmetric dusty torus. The radiative transfer of flux (RT) is then simulated and the AGN emergent spectral energy distributions (SEDs) generated. The HII region solution is then developed. A stellar evolutionary synthesis code is used to generate instantaneous burst (ISB) source functions which decay in time. The evolution of the gas and dust density in a spherically-symmetric, dense GMC, under the influence of a time-dependent ionizing source flux, is derived. Having irradiated the dust distribution with the source cluster SED, the RT is calculated and the HII region SEDs obtained. The impact of supernovae energy on a GMC already ionized by stellar flux is then considered. Using the standard pressure-driven expansion model of e.g., Weaver et al. (1977) the radial evolution of a superbubble expanding under the influence of a continuous super novae energy function is derived. The superbubble is modelled in both an adiabatic rapid expansion phase and in an isothermal momentum-conserving phase. As the superbubble expands, upstream gas is swept into a thin shell trapped on its surface and the gas density enhancement is modelled using simple shock physics. Having generated expressions for the evolution of the shell gas temperature, it is linked to the dust density via a temperature dependent condensation factor. Finally expressions are developed to quantify the evolution of the optical depth along a line of sight. It is found that the star formation efficiency (SFE) has a profound effect on the radial evolution of the optical depth distributions in GMCs generating marked differences in behaviour between and high and low SFEs. Low SFE models have
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. PMID:25833559
An analytical 1-D model for vertical momentum and energy flux through a fully developed wind farm
NASA Astrophysics Data System (ADS)
Markfort, Corey D.; Zhang, Wei; Porté-Agel, Fernando
2014-05-01
Wind farms capture momentum from the atmospheric boundary layer (ABL) both at the leading edge and from the atmosphere above. Momentum is advected into the wind farm and wake turbulence draws excess momentum in from between turbines until momentum is only available from above the wind farm. This distance can be described by the so-called drag development length scale, which arises from the canopy drag force term in the momentum equation. At this point the flow can be considered fully developed. The horizontally-averaged velocity profile for a fully developed wind farm flow exhibits a characteristic inflection point near the top of the wind farm, similar to that of sparse canopy-type flows (Markfort et al., JoT, 2012). The inflected vertical velocity profile is associated with the presence of a dominant characteristic turbulence scale, which may be responsible for a significant portion of the vertical momentum flux. We evaluate an analytical canopy-type flow model for wind farm-atmosphere interaction by testing it against wind-tunnel experimental data of flow through a model wind farm. The model is adapted to predict the mean flow, vertical momentum flux, and the mean kinetic energy flux as well as kinetic energy dissipation within the wind farm. This model is particularly useful for wind farm configuration optimization, considering wind turbine spacing and surface roughness and can also be useful to represent wind farms in regional scale atmospheric simulations.
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.
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.
Kinoshita, Kohnosuke; Arai, Kotaro; Kawaura, Kazuaki; Hiyoshi, Tetsuaki; Yamaguchi, Jun-ichi
2015-10-15
A bioanalytical strategy for the simple and accurate determination of endogenous substances in a variety of biological matrices using liquid chromatography-tandem mass spectrometry is described. The robust method described here uses two stable isotope-labeled compounds as a surrogate analyte and an internal standard to construct calibration curves with authentic matrices that can be applied to determine N-acetyl-l-aspartyl-l-glutamic acid (NAAG) levels in rat brain, plasma, and cerebrospinal fluid (CSF) using a simple extraction and with a short analysis time of 4min. The validated lower limits of quantification were 1.00nmol/g for brain and 0.0100nmol/mL for plasma and CSF. Using this method, regional differences in NAAG levels in the brain as well as plasma and CSF levels that were much lower than those in the brain were successfully confirmed in treatment-naïve rats. Moreover, after the rats were treated with the intraventricular administration of a NAAG peptidase inhibitor, the NAAG levels increased rapidly and dramatically in the CSF and slightly in the plasma in a time-dependent manner, while the brain levels were not affected. Thus, the procedure described here was easily applied to the determination of NAAG in different matrices in the same manner as that used for xenobiotics, and this method would also be easily applicable to the accurate measurement of endogenous substances in a variety of biological matrices. PMID:26386976
DEVELOPMENT OF TECHNOLOGIES AND ANALYTICAL CAPABILITIES FOR VISION 21 ENERGY PLANTS
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
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
THE HIGH-ENERGY IMPULSIVE GROUND-LEVEL ENHANCEMENT
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.
Energy levels and transition probability matrix elements of ruby for maser applications
NASA Technical Reports Server (NTRS)
Berwin, R. W.
1971-01-01
Program computes fine structure energy levels of ruby as a function of magnetic field. Included in program is matrix formulation, each row of which contains a magnetic field and four corresponding energy levels.
DEVELOPMENT OF TECHNOLOGIES AND ANALYTICAL CAPABILITIES FOR VISION 21 ENERGY PLANTS
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
NASA Astrophysics Data System (ADS)
Scuseria, Gustavo E.
1991-01-01
The analytic energy gradient for the singles and doubles coupled cluster method including a perturbative correction due to triple excitations [CCSD(T)] is formulated and computationally implemented. Encouraged by the recent success in reproducing the experimental equilibrium structure and vibrational frequencies of ozone, the new CCSD(T) gradient method is tested with two other ``difficult'' quantum chemistry problems: FOOF and Cr2. With the largest basis set employed in this work [triple zeta plus two sets of polarization functions (TZ2Pf)] at the CCSD(T) level of theory, the predictions for the O-O and O-F bond lengths in FOOF are 1.218 and 1.589 Å, respectively. These figures are in good agreement with the experimental values 1.216 and 1.575 Å. Based on CCSD calculations with even larger basis sets, it is concluded that the error of 0.014 Å in the O-F bond length at the TZ2Pf/CCSD(T) level of theory is due to the remaining basis set deficiency. On the other hand, the CCSD(T) prediction for the equilibrium bond length of Cr2 (1.604 Å), obtained with a large (10s8p3d2f1g) basis set capable of achieving the Hartree-Fock limit, is still 0.075 Å shorter than experiment, clearly indicating the importance of higher than connected triple excitations in a single-reference treatment of this particular problem.
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.
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.
NASA Astrophysics Data System (ADS)
Ensing, Erik; de Swart, Huib E.; Schuttelaars, Henk M.
2015-07-01
For well-mixed estuaries, key physical mechanisms are identified and quantified that cause changes in characteristics of the semi-diurnal sea surface elevation and lateral velocity due to modifications of the lateral bottom profile, channel deepening, and sea level rise. This is done by decomposing solutions of a new analytical model into components relating to different physical processes. The default geometry and parameter values are representative for the Ems estuary, with a converging width and a reflective landward boundary. The default Gaussian lateral bottom profile is modified to obtain profiles with the same cross-sectional area, but with a different skewness or steepness. Results show that a steeper lateral bottom profile leads to amplification of the sea surface elevation. The width convergence is shown to influence the resonance characteristics. Channel deepening and sea level rise result in amplification of the sea surface elevation until a resonance peak is reached. When flooding is incorporated, the amount of sea level rise at which maximum tidal amplification occurs is found to be about two times lower. When using a symmetric Gaussian bottom profile, the lateral tidal flow is determined by Coriolis deflection of longitudinal flow and lateral density gradients caused by differential salt advection. However, an additional lateral tidal flow component incorporating the effect of continuity related to sea level variations and longitudinal gradients in longitudinal flow is shown to become increasingly important for skewed lateral bottom profiles. Furthermore, the lateral flow due to the lateral density gradient is enhanced for bottom profiles with increased steepness.
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.
Okeechobee County Energy Education Activities--Middle School Level.
ERIC Educational Resources Information Center
Allen, Rodney F., Ed.
Over 60 energy education activities related to mathematics, science, social studies, and English comprise this manual for middle school teachers. Included are issues for discussion, puzzles, science investigations, story writing exercises, and energy cost calculation problems. Among the topics covered in these lessons are energy consumption…
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
Silva, Nathanael de Oliveira E; Ronsoni, Marcelo Fernando; Colombo, Bruno da Silveira; Corrêa, Carina Gabriela; Hatanaka, Simone Aiko; Canalli, Maria Heloisa Büsi da Silva; Schiavon, Leonardo de Lucca; Narciso-Schiavon, Janaína Luz
2016-04-01
Objective Thyroid disease affects 6.6% of the general population. The liver is fundamental in metabolizing thyroid hormones, and hepatocytes are often affected in thyroid disease. We aimed to compare clinical and laboratory parameters among thyroid disease patients with alanine aminotransferase (ALT) levels above vs. below the upper tertile. Subjects and methods A retrospective cross-sectional analytical study was conducted in the endocrinology clinic at Polydoro Ernani de São Thiago University Hospital. Patients with thyroid disease between August 2012 and January 2014 were included in the study. Clinical and laboratory parameters were collected from medical records. Results One hundred patients were included, of which 14.0% were male, with a mean age of 49.1 ± 14.4 years. ALT levels ranged from 9 to 90 U/L, and the ALT upper tertile was defined as 0,64 times the upper normal limit (xUNL). Patients with ALT levels above the upper tertile exhibited a higher proportion of systemic arterial hypertension (SAH), a higher mean abdominal circumference and a higher frequency of elevated TSH levels than did patients with ALT levels below the upper tertile. In multivariate analysis, ALT ≥ 0.64 (xUNL) was independently associated with abdominal circumference (odds ratio [OR] = 0.087, 95% confidence interval [CI] 0012-0167, P = 0.022). ALT (xUNL) correlated positively with total cholesterol (r = 0.213, P = 0.042). Conclusions In patients with thyroid diseases, it was observed that those with ALT above the upper tertile are associated with abdominal circumference and ALT levels correlate with total cholesterol. PMID:26331222
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.
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.
NASA Astrophysics Data System (ADS)
Tournus, F.; Bonet, E.
2011-05-01
We study a model system made of non-interacting monodomain ferromagnetic nanoparticles, considered as macrospins, with a randomly oriented uniaxial magnetic anisotropy. We derive a simple differential equation governing the magnetic moment evolution in an experimental magnetic susceptibility measurement, at low field and as a function of temperature, following the well-known Zero-Field Cooled/Field Cooled (ZFC/FC) protocol. Exact and approximate analytical solutions are obtained, together for the ZFC curve and the FC curve. The notion of blocking temperature is discussed and the influence of various parameters on the curves is investigated. A crossover temperature is defined and a comparison is made between our progressive crossover model (PCM) and the crude "two states" or abrupt transition model (ATM), where the particles are assumed to be either fully blocked or purely superparamagnetic. We consider here the case of a single magnetic anisotropy energy (MAE), which is a prerequisite before considering the more realistic and experimentally relevant case of an assembly of particles with a MAE distribution (cf. part II that follows).
Energy transfer and energy level decay processes in Tm{sup 3+}-doped tellurite glass
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.
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.
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
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
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.
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…
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.
ARRA-Multi-Level Energy Storage and Controls for Large-Scale Wind Energy Integration
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
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.
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.
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
ORECCL-Oak Ridge energy crop county level database
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.
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
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…
Training courses on ''alternative energy technologies'' for middle level workers
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..
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.
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.
How Does Energy Intake Influence the Levels of Certain Steroids?
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
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.
NASA Astrophysics Data System (ADS)
Eroglu, Damla; Ha, Seungbum; Gallagher, Kevin G.
2014-12-01
In valuing new active materials chemistries for advanced batteries, the theoretical specific energy is commonly used to motivate research and development. A packaging factor is then used to relate the theoretical specific energy to the pack-level specific energy. As this factor is typically assumed constant, higher theoretical specific energies are judged to result in higher pack-level specific energies. To test this implicit assumption, we calculated the fraction of the theoretical specific energy achieved on the pack level for hypothetical cell chemistries with various open-circuit voltages and theoretical specific energies using a peer-review bottom-up battery design model. The pack-level specific energy shows significant dependence on the open-circuit voltage and electrochemical impedance due to changes in the quantity of inactive materials required. At low-valued average open-circuit voltages, systems with dramatically different theoretical specific energies may result in battery packs similar in mass and volume. The fraction of the theoretical specific energy achieved on the pack level is higher for the lower theoretical specific energy systems mainly because the active materials mass dominates the pack mass. Finally, low-valued area-specific impedance is shown to be critical for chemistries of high theoretical specific energy and low open-circuit voltage to achieve higher pack-level specific energies.
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.
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)
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)
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)
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.
Energy levels and the de Broglie relationship for high school students
NASA Astrophysics Data System (ADS)
Gianino, Concetto
2008-07-01
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 are deduced using correspondence with circular uniform motion.
Energy levels of isoelectronic impurities by large scale LDA calculations
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.
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.
Devos, Christophe; David, Frank; Sandra, Pat
2012-10-26
According to recent directives of the European Union (EU), limits of quantification (LOQ) for the determination of tributyltin (TBT) in surface waters should be ca. 60 pg/L (ppq). This put very stringent requirements on analytical methodologies; definitely when they have to be applied in a routine environment. Stir bar sorptive extraction (SBSE), followed by thermal desorption (TD) and capillary gas chromatography-triple quadrupole mass spectrometry (GC-MS/MS) can provide accurate and precise data at the 2 ng/L level (ppt). For lower concentrations, matrix and reagent interferences together with contamination may provide too high TBT values. A two-dimensional heart-cut GC method was developed to fractionate TBT from interferences. The GC-GC-MS/MS method shows excellent linearity in the range 50 pg/L-4 ng/L, good repeatability (RSD<20% at 200 pg/L), and a limit of detection of 11 pg/L. The method performance is demonstrated with representative samples i.e. harbor water and waste water samples. PMID:22889600
Defect energy levels in Cd-based compounds
Castaldini, A.; Cavallini, A.; Fraboni, B.; Polenta, L.
1996-12-01
The influence of deep levels on the electrical and optical properties of semiconductors is widely acknowledged. We have utilized several complementary spectroscopic techniques to investigate the deep traps in undoped CdTe, CdTe:Cl and Cd{sub 0.8}Zn{sub 0.2}Te. The electrical activity of the defects has been studied by DLTS, PICTS and P-DLTS while their optical properties have been characterized by cathodoluminescence, CL. Various deep levels have been found and by critically comparing the results obtained with the different techniques in different samples, we were able to achieve a better understanding of the nature of the defects.
Learning Analytics: Readiness and Rewards
ERIC Educational Resources Information Center
Friesen, Norm
2013-01-01
This position paper introduces the relatively new field of learning analytics, first by considering the relevant meanings of both "learning" and "analytics," and then by looking at two main levels at which learning analytics can be or has been implemented in educational organizations. Although integrated turnkey systems or…
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.
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.
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
Energy levels and spectral lines of tungsten, W III through W LXXIV
NASA Astrophysics Data System (ADS)
Kramida, A. E.; Shirai, T.
2009-05-01
The energy levels and spectral lines of multiply ionized tungsten atoms, W 2+ through W 73+, have been compiled. Experimental data on spectral lines and energy levels exist for the spectra of W III through W VII, W XXVIII through W LI, W LIII, and W LV through LXV. For W VIII, the four lowest energy levels were derived from the series limits of W VII. For W LXIV (Na-like) and W LVI (K-like), we supplement experimental data on energy levels and wavelengths with predicted values found by accurate interpolations and extrapolations along the isoelectronic sequences. For W LXXIII (He-like) and W LXXIV (H-like), theoretical data on energy levels and line wavelengths are compiled. For W III, we include experimentally determined radiative transition probabilities where available. The ground state configurations and terms were determined for all stages of ionization. A value of ionization energy is included for each ion.
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.
Extreme Scale Visual Analytics
Steed, Chad A; Potok, Thomas E; Pullum, Laura L; Ramanathan, Arvind; Shipman, Galen M; Thornton, Peter 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.
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
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.
Quantum Monte Carlo : not just for energy levels.
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.
Rotation vibration energy level clustering in the XB1 ground electronic state of PH2
NASA Astrophysics Data System (ADS)
Yurchenko, S. N.; Thiel, W.; Jensen, Per; Bunker, P. R.
2006-10-01
We use previously determined potential energy surfaces for the Renner-coupled XB1 and AA1 electronic states of the phosphino (PH 2) free radical in a calculation of the energies and wavefunctions of highly excited rotational and vibrational energy levels of the X˜ state. We show how spin-orbit coupling, the Renner effect, rotational excitation, and vibrational excitation affect the clustered energy level patterns that occur. We consider both 4-fold rotational energy level clustering caused by centrifugal distortion, and vibrational energy level pairing caused by local mode behaviour. We also calculate ab initio dipole moment surfaces for the X˜ and A˜ states, and the X˜-A˜ transition moment surface, in order to obtain spectral intensities.
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…
Quantifying the Level of Cross-State Renewable Energy Transactions (Presentation)
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.
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
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.
ERIC Educational Resources Information Center
Pappas, Marjorie L.
1995-01-01
Discusses analytical searching, a process that enables searchers of electronic resources to develop a planned strategy by combining words or phrases with Boolean operators. Defines simple and complex searching, and describes search strategies developed with Boolean logic and truncation. Provides guidelines for teaching students analytical…
Effect of temperature-dependent energy-level shifts on a semiconductor's Peltier heat
Emin, D.
1984-11-15
The Peltier heat of a charge carrier in a semiconductor is calculated for the situation in which the electronic energy levels are temperature dependent. The temperature dependences of the electronic energy levels, generally observed optically, arise from their dependences on the vibrational energy of the lattice (e.g., as caused by thermal expansion). It has been suggested that these temperature dependences will typically have a major effect on the Peltier heat. The Peltier heat associated with a given energy level is a thermodynamic quantity; it is the product of the temperature and the change of the entropy of the system when a carrier is added in that level. As such, the energy levels cannot be treated as explicitly temperature dependent. The electron-lattice interaction causing the temperature dependence must be expressly considered. It is found that the carrier's interaction with the atomic vibrations lowers its electronic energy. However, the interaction of the carrier with the atomic vibrations also causes an infinitesimal lowering (approx.1/N) of each of the N vibrational frequencies. As a result, there is a finite carrier-induced increase in the average vibrational energy. Above the Debye temperature, this cancels the lowering of the carrier's electronic energy. Thus, the standard Peltier-heat formula, whose derivation generally ignores the temperature dependence of the electronic energy levels, is regained. This explains the apparent success of the standard formula in numerous analyses of electronic transport experiments.
ENERGY LEVELS AND SPECTRAL LINES OF SINGLY IONIZED MANGANESE (Mn II)
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.
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.
NASA Astrophysics Data System (ADS)
Whitney, K. G.; Chang, C. S.
2008-07-01
Analyses of the resonant multiphoton ionization of atoms require knowledge of ac Stark energy shifts and of multiphoton, bound-to-bound state, transition amplitudes. In this paper, we consider the three-photon photoionization of hydrogen atoms at frequencies that are at and surrounding the two-photon 1s to 2s resonance. AC energy shift sums of both the 1s and 2s states are calculated as a function of the laser frequency along with two-photon 1s → 2s resonant transition amplitude sums. These quantities are calculated using an extended version of a method, which has often been employed in a variety of ways, of calculating these sums by expressing them in terms of solutions to a variety of differential equations that are derived from the different sums being evaluated. We demonstrate how exact solutions are obtained to these differential equations, which lead to exact evaluations of the corresponding sums. A variety of different cases are analysed, some involving analytic continuation, some involving real number analysis and some involving complex number analysis. A dc Stark sum calculation of the 2s state is carried out to illustrate the case where analytic continuation, pole isolation and pole subtraction are required and where the calculation can be carried out analytically; the 2s state, ac Stark shift sum calculations involve a case where no analytic continuation is required, but where the solution to the differential equation produces complex numbers owing to the finite photoionization lifetime of the 2s state. Results from these calculations are then used to calculate three-photon ionization probabilities of relevance to an analysis of the multiphoton ionization data published by Kyrala and Nichols (1991 Phys. Rev. A 44, R1450).
Variational calculation of highly excited rovibrational energy levels of H2O2.
Polyansky, Oleg L; Kozin, Igor N; Ovsyannikov, Roman I; Małyszek, Paweł; Koput, Jacek; Tennyson, Jonathan; Yurchenko, Sergei N
2013-08-15
Results are presented for highly accurate ab initio variational calculation of the rotation-vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational nuclear-motion programs WARV4, which uses an exact kinetic energy operator, and TROVE, which uses a numerical expansion for the kinetic energy. The TROVE calculations are performed for levels with high values of rotational excitation, J up to 35. The purely ab initio calculations of the rovibrational energy levels reproduce the observed levels with a standard deviation of about 1 cm(-1), similar to that of the J = 0 calculation, because the discrepancy between theory and experiment for rotational energies within a given vibrational state is substantially determined by the error in the vibrational band origin. Minor adjustments are made to the ab initio equilibrium geometry and to the height of the torsional barrier. Using these and correcting the band origins using the error in J = 0 states lowers the standard deviation of the observed-calculated energies to only 0.002 cm(-1) for levels up to J = 10 and 0.02 cm(-1) for all experimentally known energy levels, which extend up to J = 35. PMID:23611762
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.
NASA Astrophysics Data System (ADS)
Ehara, Masahiro; Oyagi, Fumito; Abe, Yoko; Fukuda, Ryoichi; Nakatsuji, Hiroshi
2011-07-01
In this series of studies, we systematically apply the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction singles and doubles nonvariational method to calculate the equilibrium geometries and vibrational frequencies of excited and ionized states of molecules. The harmonic vibrational frequencies were calculated using the second derivatives numerically computed from the analytical first derivatives and the anharmonicity was evaluated from the three-dimensional potential energy surfaces around the local minima. In this paper, the method is applied to the low-lying valence singlet and triplet excited states of HAX-type molecules, HCF, HCCl, HSiF, HSiCl, HNO, HPO, and their deuterium isotopomers. The vibrational level emission spectra of HSiF and DSiF and absorption spectra of HSiCl and DSiCl were also simulated within the Franck-Condon approximation and agree well with the experimental spectra. The results show that the present method is useful and reliable for calculating these quantities and spectra. The change in geometry in the excited states was qualitatively interpreted in the light of the electrostatic force theory. The effect of perturbation selection with the localized molecular orbitals on the geometrical parameters and harmonic vibrational frequencies is also discussed.
Energy Efficiency Policy in the United States: Overview of Trends at Different Levels of Government
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.
Energy Efficiency Policy in the United States. Overview of Trends at Different Levels of Government
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.
Level densities of iron isotopes and low-energy enhancement of {gamma}-strength function
Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Hornish, M. J.; Massey, T. N.; Agvaanluvsan, U.; Algin, E.; Belgya, T.; Guttormsen, M.; Rekstad, J.; Siem, S.; Mitchell, G. E.; Schiller, A.
2006-03-13
The neutron spectrum from the 55Mn(d, n)56Fe reaction has been measured at Ed = 7 MeV. The level density of 56Fe obtained from neutron evaporation spectrum has been compared to the level density obtained from Oslo-type 57Fe(3He, {alpha}{gamma})56Fe experiment. The good agreement supports the recent results including the low-energy enhancement in the {gamma}-strength function for iron isotopes. The new level density function allowed us to investigate an excitation energy dependence of this enhancement, which is shown to increase with increasing excitation energy.
The effect of state-level funding on energy efficiency outcomes
NASA Astrophysics Data System (ADS)
Downs, Anna
Increasingly, states are formalizing energy efficiency policies. In 2010, states required utilities to budget $5.5 billion through ratepayer-funded energy efficiency programs, investing in both electricity and natural gas programs. However the size and spread of energy efficiency programs was strikingly different from state to state. This paper examines how far each dollar of state-level energy efficiency funding goes in producing efficiency gains. Many states have also pursued innovative policy actions to conserve electricity. Measures of policy effort are also included in this study, along with average electricity prices. The only variable that is consistently correlated with energy usage intensity across all models is electricity price. As politicians at local, state, and Federal levels continue to push for improved energy efficiency, the models in this paper provide a convincing impetus for focusing on strategies that raise energy prices.
Jiang, Weili; Lou, Bin; Wang, Jianqiang; Lv, Hongbin; Bian, Zuqiang; Huang, Chunhui
2011-11-21
A series of N^N,O^O-bridging ligands based on substituted 1-(pyridin-2-yl)-3-methyl-5-pyrazolone and their corresponding heteroleptic iridium(III) complexes as well as Ir-Eu bimetallic complexes were synthesized and fully characterized. The influence of the triplet energy levels of the bridging ligands on the energy transfer (ET) process from the Ir(III) complexes to Eu(III) ions in solution was investigated at 77 K in Ir(III)/Eu(III) dyads. Photophysical experiment results show the bridging ligands play an important role in the ET process. Only when the triplet energy level of the bridging ligand was lower than the triplet metal-to-ligand charge transfer ((3)MLCT) energy level of the Ir moiety, was pure emission from the Eu(III) ion observed, implying complete ET took place from the Ir moiety to the Eu(III) ion. PMID:21931913
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.
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...
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…
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…
NEW Fe I LEVEL ENERGIES AND LINE IDENTIFICATIONS FROM STELLAR SPECTRA
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.
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}
Bozkaya, Uğur; 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. PMID:27155621
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.
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.
A Simple Approach for the Calculation of Energy Levels of Light Atoms
ERIC Educational Resources Information Center
Woodyard, Jack R., Sr.
1972-01-01
Describes a method for direct calculation of energy levels by using elementary techniques. Describes the limitations of the approach but also claims that with a minimum amount of labor a student can get greater understanding of atomic physics problems. (PS)
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.
Experimental Energy Levels and Partition Function of the 12C2 Molecule
NASA Astrophysics Data System (ADS)
Furtenbacher, Tibor; Szabó, István; Császár, Attila G.; Bernath, Peter F.; Yurchenko, Sergei N.; Tennyson, Jonathan
2016-06-01
The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12C2, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the {{a}}{}3{{{\\Pi }}}{{u}} state, corresponding to the J = 2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm‑1. This well-determined energy difference should facilitate observations of singlet–triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin–orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12C2 up to 4000 K.
The Relationship between Great Lakes Water Levels, Wave Energies, and Shoreline Damage.
NASA Astrophysics Data System (ADS)
Meadows, G. A.; Meadows, L. A.; Wood, W. L.; Hubertz, J. M.; Perlin, M.
1997-04-01
The latter half of the twentieth century can be characterized as a period of rising water levels on the Great Lakes, with record high levels in 1974 and 1986. Concurrent with these periods of high water level are reported periods of high shoreline damage and property loss. Water levels of the Great Lakes are determined by precipitation, evaporation, river outflow, and groundwater inflow, while wave energy is primarily a function of wind speed, duration, and fetch. A comparison between a recently completed long-term (1956-87) wave climate hindcast and historical lake levels for the Great Lakes shows a strong correlation between periods of high wave energy and high lake levels. Statistical comparison of these two time series indicates an approximately constant correlation from +24 months to -6 months, around a zero lag/lead. The causational link between increasing lake levels and more intense wind-generated waves appears to be related to significant changes in the climatology of Great Lake's basin cyclones. Support for this conclusion is provided by an apparent interdecadal climate change reflected by a marked shift in track lines of extratropical cyclones passing over the Great Lakes and by a parallel decrease in lake levels and wave energies in the time period from 1976 to 1978. Finally and perhaps most importantly, it is shown that periods of reported high shoreline damage and property loss correlate more directly to periods of high wave energy than to periods of peak water level.
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.
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.
Chemical control over the energy-level alignment in a two-terminal junction
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
Chemical control over the energy-level alignment in a two-terminal junction.
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
NASA Astrophysics Data System (ADS)
Brancati, Renato; Strano, Salvatore; Timpone, Francesco
2011-10-01
When in use, a tire dissipates energy according to various mechanisms: rolling resistance, viscosity, hysteresis, friction energy, etc. This dissipation of energy contributes to influencing tire temperature, contact conditions and the resulting friction coefficient. This research project deals with viscoelastic and hysteretic mechanisms, and presents an explicit expression of the energy dissipated by tire-road interactions caused by these mechanisms. It is based on the Dahl model with regard to the hysteretic force together with a spring and a frequency variable damping coefficient with regard to the viscoelastic one. The energy expression found in this way can be used in tire thermal models to determine one of the heat flows needed to estimate the contact temperature and to find out the actual friction coefficient to be used in real time tire-road interaction models. Experimental tests were carried out, for longitudinal interaction only, in order to evaluate the effectiveness of the proposed expression by identifying the parameters and validating the results.
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.
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).
The true cost of renewables: An analytic response to the coal industry`s attack on renewable energy
Swezey, B G; Wan, Yih-huei
1995-10-01
In April 1995, the Center for Energy and Economic Development (CEED), an umbrella organization of pro-coal interests, released a report entitled Energy Choices in a Competitive Era: The Role of Renewable and Traditional Energy Resources in America`s Electric Generation Mix. The report purports to show that a very modest growth in the use of renewable energy in the U.S. power sector would entail unaffordable costs for the nation`s electricity ratepayers. The National Renewable Energy Laboratory (NREL) was commissioned by the U.S. Department of Energy (DOE) to review the assumptions contained in the report, which was prepared for CEED by Resource Data International, Inc. (RDI). The NREL analysis finds that the conclusions of the CEED/RDI study are based on faulty data and assumptions regarding the comparative economics of coal and renewable energy development. After correcting these errors, NREL finds that a modest growth path of renewable resource development would essentially cost the nation little more than projected electricity market costs for coal-fired generation, even before considering the environmental benefits that would accompany this development.
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.
Sawakuchi, Gabriel O; Yukihara, Eduardo G
2012-01-21
The objective of this work is to test analytical models to calculate the luminescence efficiency of Al(2)O(3):C optically stimulated luminescence detectors (OSLDs) exposed to heavy charged particles with energies relevant to space dosimetry and particle therapy. We used the track structure model to obtain an analytical expression for the relative luminescence efficiency based on the average radial dose distribution produced by the heavy charged particle. We compared the relative luminescence efficiency calculated using seven different radial dose distribution models, including a modified model introduced in this work, with experimental data. The results obtained using the modified radial dose distribution function agreed within 20% with experimental data from Al(2)O(3):C OSLDs relative luminescence efficiency for particles with atomic number ranging from 1 to 54 and linear energy transfer in water from 0.2 up to 1368 keV µm(-1). In spite of the significant improvement over other radial dose distribution models, understanding of the underlying physical processes associated with these radial dose distribution models remain elusive and may represent a limitation of the track structure model. PMID:22173080
NASA Astrophysics Data System (ADS)
Liu, Jie; Liang, WanZhen
2013-01-01
This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011), 10.1063/1.3605504; J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)], 10.1063/1.3659312 on analytical excited-state Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with a conductor-like polarizable continuum model (CPCM). The formalism, implementation, and application of analytical first and second energy derivatives of TDDFT/CPCM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of excitation energies, excited-state geometries, and harmonic vibrational frequencies for a number of benchmark systems. The calculated results are in good agreement with the corresponding experimental data or other theoretical calculations, indicating the reliability of the current computer implementation of the developed algorithms. Then we made some preliminary applications to calculate the resonant Raman spectrum of 4-hydroxybenzylidene-2,3-dimethyl-imidazolinone in ethanol solution and the infrared spectra of ground and excited states of 9-fluorenone in methanol solution.
Ndong, Mamadou; Nauts, André; Joubert-Doriol, Loïc; Meyer, Hans-Dieter; Gatti, Fabien; Lauvergnat, David
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. PMID:24289344
EFFECTS OF VARYING DIETARY PROTEIN AND ENERGY LEVELS ON THE PRODUCTION OF LACTATING DAIRY COWS
Technology Transfer Automated Retrieval System (TEKTRAN)
Forty-five multiparous and 18 primiparous Holstein cows averaging 41 kg/d of milk were fed three levels of crude protein (CP), each at three levels of neutral detergent fiber (NDF), to identify optimal dietary CP and energy. Cows were blocked by lactation and days in milk into seven groups of nine a...
Technology Transfer Automated Retrieval System (TEKTRAN)
Twenty-four lactating and 13 nonlactating Alpine goats were used to determine effects of stage of lactation and dietary concentrate level on energy utilization. Diets 60 or 20% concentrate (60%C and 20%C, respectively) were consumed ad libitum by lactating animals and at a level of intake near main...
WAVELENGTHS, ENERGY LEVELS, LIFETIMES, AND WEIGHTED OSCILLATOR STRENGTHS FOR THE S VIII SPECTRUM
Pagan, C. J. B.; Cavalcanti, G. H.; Trigueiros, A. G.; Jupen, C.
2011-10-01
The weighted oscillator strengths (gf) and lifetimes for S VIII presented in this work were obtained by a multiconfigurational Hartree-Fock relativistic approach. In this calculation, the electrostatic energy parameters were optimized by a least-squares procedure in order to improve the adjustment to experimental energy levels. The values for gf and lifetimes were then calculated on the basis of these adjusted parameters. New classifications are proposed for energy levels belonging to the 4s and 4d configurations and lines related to them.
Calculating splittings between energy levels of different symmetry using path-integral methods.
Mátyus, Edit; Althorpe, Stuart C
2016-03-21
It is well known that path-integral methods can be used to calculate the energy splitting between the ground and the first excited state. Here we show that this approach can be generalized to give the splitting patterns between all the lowest energy levels from different symmetry blocks that lie below the first-excited totally symmetric state. We demonstrate this property numerically for some two-dimensional models. The approach is likely to be useful for computing rovibrational energy levels and tunnelling splittings in floppy molecules and gas-phase clusters. PMID:27004864
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.
Energy Levels and Half-Lives of Gallium Isotopes Obtained by Photo-Nuclear Reaction
NASA Astrophysics Data System (ADS)
Dulger, F.; Akkoyun, S.; Bayram, T.; Dapo, H.; Boztosun, I.
2015-04-01
We have run an experiment to determine the energy levels and half-lives of Gallium nucleus by using the photonuclear reactions with end-point energy of 18 MeV bremsstrahlung photons, produced by a clinical linear accelerator. As a result of 71Ga(y,n)70Ga and 69Ga(Y,n)68Ga photonuclear reactions, the energy levels and half-lives of 70Ga and 68Ga nuclei have been determined. The results are in good agreement with the literature values.
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.
Levelized Cost of Energy Analysis of Marine and Hydrokinetic Reference Models: Preprint
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.
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.
Energy levels of odd-even nuclei using broken pair model
Hamammu, I. M.; Haq, S.; Eldahomi, J. M.
2012-09-06
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.
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.
Optical Energy Levels Scheme for Co2+ doped in K(Mg,Zn)F3 Fluoroperovskites
NASA Astrophysics Data System (ADS)
Barb, A. M.; Gruia, A. S.; Avram, C. N.
2016-02-01
The aim of this paper is to model the crystal field parameters and simulate the fine structure of optical energy levels scheme of Co2+:K(Mg,Zn)F3 systems. The crystal field parameters were modeled in the frame of an Exchange Charge Model of the crystal field theory, taking into account the effects of the covalent bond formation between the Co2+ and F- ions. The obtained parameters were used for simulating the fine structure of the system energy levels scheme, by diagonalization of the full Hamiltonian matrix, in the base of 100 wave functions of Co2+ ion. For resolving some discrepancies, the electron-phonon interaction in 4T2g excited state is investigated in the frame of the Ham theory, with the Jahn-Teller stabilization energy calculation. The comparison of the calculated energy levels with experimental data gives a good agreement, which confirms the model and used method.
Wave energy level and geographic setting correlate with Florida beach water quality.
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
Progress in Identifying Fe I Level Energies and Lines from Stellar Spectra
NASA Astrophysics Data System (ADS)
Peterson, Ruth
2015-08-01
The spectrum of the Fe I atom is critical to many areas of astrophysics and beyond, the vital input necessary to characterize the spectral absorption and emission of the atomic and molecular systems that pervade stars, stellar nebulae, exploding supernovae, and the interstellar and intergalactic medium, from the local environment to the highest redshifts. Yet measurements of the energies of its high-lying levels remain seriously incomplete, despite extensive efforts incorporating both laboratory sources and the solar spectrum. Peterson & Kurucz (2015, ApJS, 216, 1) reported the first results from a new approach, one which uses the spectra of sharp-lined stars of near-solar temperature to identify level energies. By matching predicted to observed stellar line wavelengths and strengths transition by transition, the upper energies of 66 Fe I levels were established. Many new levels are at higher energies than can be determined in the laboratory, including several that lie above the Fe I ionization energy. However, many more unidentified levels remain, especially those levels whose strongest lines fall in wavelength regions where stellar data is marginal or missing. Here we update the progress in this effort, and outline where new data are most urgently required and why.
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.
Zone Level Occupant-Responsive Building Energy Systems at the GSA
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.
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.
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.
Baxter, Suzanne Domel; Smith, Albert F.; Hardin, James W.; Nichols, Michele D.
2008-01-01
Objective Validation-study data are used to illustrate that conclusions about children’s reporting accuracy for energy and macronutrients over multiple interviews (ie, time) depend on the analytic approach for comparing reported and reference information—conventional, which disregards accuracy of reported items and amounts, or reporting-error-sensitive, which classifies reported items as matches (eaten) or intrusions (not eaten), and amounts as corresponding or overreported. Subjects and design Children were observed eating school meals on one day (n = 12), or two (n = 13) or three (n = 79) nonconsecutive days separated by ≥25 days, and interviewed in the morning after each observation day about intake the previous day. Reference (observed) and reported information were transformed to energy and macronutrients (protein, carbohydrate, fat), and compared. Main outcome measures For energy and each macronutrient: report rates (reported/reference), correspondence rates (genuine accuracy measures), inflation ratios (error measures). Statistical analyses Mixed-model analyses. Results Using the conventional approach for analyzing energy and macronutrients, report rates did not vary systematically over interviews (Ps > .61). Using the reporting-error-sensitive approach for analyzing energy and macronutrients, correspondence rates increased over interviews (Ps < .04), indicating that reporting accuracy improved over time; inflation ratios decreased, although not significantly, over interviews, also suggesting that reporting accuracy improved over time. Correspondence rates were lower than report rates, indicating that reporting accuracy was worse than implied by conventional measures. Conclusions When analyzed using the reporting-error-sensitive approach, children’s dietary reporting accuracy for energy and macronutrients improved over time, but the conventional approach masked improvements and overestimated accuracy. Applications The reporting
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.
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.
Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2.
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
Enhanced cardiovascular function and energy level by a novel chromium (III)-supplement.
Thirunavukkarasu, Mahesh; Penumathsa, Sureshvarma; Juhasz, Bela; Zhan, Lijun; Bagchi, Manashi; Yasmin, Taharat; Shara, Michael A; Thatte, Hemant S; Bagchi, Debasis; Maulik, Nilanjana
2006-01-01
The impetus for the novel Energy Formula (EF) which combines the niacin-bound chromium (III) (0.45%) (NBC), standardized extract of Withania somnifera extracts (10.71%), caffeine (22.76%), D-ribose (10.71%) and selected amino acids such as phenylalanine, taurine and glutamine (55.37%) was based on the knowledge of the cardioprotective potentials of the Withania somnifera extract, caffeine and D-ribose as well as their abilities to increase energy levels and the abilities of amino acids to increase the muscle mass and energy levels. The effect of oral supplementation of EF on the safety, myocardial energy levels and cardioprotective ability were investigated in an ischemic-reperfused myocardium model in both male and female Sprague-Dawley rats over 90 days trial period. At the completion of 90 days, the EF-treated male and female rats gained 9.4% and 3.1% less body weights, respectively, as compared to their corresponding control groups. No significant difference was found in the levels of lipid peroxidation and activities of hepatic Aspartate transaminase, Alanine transaminase and Alkaline phosphatase in EF treatment when compared with control animals. The male and female rat hearts were subjected to 30 min of global ischemia followed by 2 h of reperfusion at 30 and 90 days of EF treatment. Cardiovascular functions including heart rate, coronary flow, aortic flow, dp/dt(max), left ventricular developed pressure (LVDP) and infarct size were monitored. The levels of myocardial adenosine triphosphate (ATP), creatine phosphate (CP), phospho-adenosine monophosphate kinase (p-AMPK) levels, were analyzed at the end of 30 and 90 days of treatment. Significant improvement was observed in all parameters in the EF treatment groups as compared to their corresponding controls. Thus the niacin-bound chromium (III) based energy formula is safe and effective supplement to boost energy levels and cardioprotection. PMID:17012764
Energy level realignment in weakly interacting donor-acceptor binary molecular networks.
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
NASA Astrophysics Data System (ADS)
Braun, M.; Tuffentsammer, W.; Wachtel, H.; Wolf, H. C.
1999-04-01
Excitonic inter-layer energy transfer is proved in a system consisting of bimolecular layers of organic dyes (benzyl, naphthyl, or anthryl) in lead chloride perovskites. By a systematic variation of the dye molecules we place the inorganic exciton band of lead chloride energetically beneath, above or between the singlet and triplet levels of the dye. Therefore we observe emission from that exciton band, the molecular singlet or triplet level due to energy transfer between the inorganic and organic layers. In the case of the layered perovskite (C 6H 5-CH 2-NH 3) 2PbCl 4 we succeeded in energetically matching the inorganic exciton band with the molecular triplet level.
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
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.
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.
NASA Astrophysics Data System (ADS)
Liu, Xuan-Zuo; Tian, Dong-Ping; Chong, Bo
2016-06-01
Liu et al. [Phys. Rev. Lett. 90(17), 170404 (2003)] proved that the characters of transition probabilities in the adiabatic limit should be entirely determined by the topology of energy levels and the stability of fixed points in the classical Hamiltonian system, according to the adiabatic theorem. In the special case of nonlinear Landau-Zener model, we simplify their results to be that the properties of transition probabilities in the adiabatic limit should just be determined by the attributes of fixed points. It is because the topology of energy levels is governed by the behavior and symmetries of fixed points, and intuitively this fact is represented as a correspondence between energy levels and evolution curves of the fixed points which can be quantitatively described as the same complexity numbers.
Level densities of iron isotopes and lower-energy enhancement of y-strength function
Voinov, A V; Grimes, S M; Agvaanluvsan, U; Algin, E; Belgya, T; Brune, C R; Guttormsen, M; Hornish, M J; Massey, T N; Mitchell, G; Rekstad, J; Schiller, A; Siem, S
2005-08-30
The neutron spectrum from the {sup 55}Mn(d,n){sup 56}Fe reaction has been measured at E{sub d} = 7 MeV. The level density of {sup 56}Fe obtained from neutron evaporation spectrum has been compared to the level density from Oslo-type {sup 57}Fe({sup 3}He, a{gamma}){sup 56}Fe experiment [1]. The good agreement supports the recent results [1, 8] including an availability of a low-energy enhancement in the {gamma}-strength function for iron isotopes. The new level density function allowed us to investigate an excitation energy dependence of this enhancement, which is shown to increase with increasing excitation energy.
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.
Free energy calculations using dual-level Born-Oppenheimer molecular dynamics
NASA Astrophysics Data System (ADS)
Retegan, Marius; Martins-Costa, Marilia; Ruiz-López, Manuel F.
2010-08-01
We describe an efficient and accurate method to compute free energy changes in complex chemical systems that cannot be described through classical molecular dynamics simulations, examples of which are chemical and photochemical reactions in solution, enzymes, interfaces, etc. It is based on the use of dual-level Born-Oppenheimer molecular dynamics simulations. A low-level quantum mechanical method is employed to calculate the potential of mean force through the umbrella sampling technique. Then, a high-level quantum mechanical method is used to estimate a free energy correction on selected points of the reaction coordinate using perturbation theory. The precision of the results is comparable to that of ab initio molecular dynamics methods such as the Car-Parrinello approach but the computational cost is much lower, roughly by two to three orders of magnitude. The method is illustrated by discussing the association free energy of simple organometallic compounds, although the field of application is very broad.
Effect of a metallic gate on the energy levels of a shallow donor
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.
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.
Energy levels in helium and neon atoms by an electron-impact method
NASA Astrophysics Data System (ADS)
Taylor, N.; Bartle, K. D.; Mills, D.; Beard, D. S.
1981-03-01
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. Singlet-triplet energy differences may be resolved, and the spectra of helium and neon may be used to illustrate the applicability of Russell-Saunders and other, ''intermediate,'' coupling schemes.
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
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
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
Energy levels, radiative rates, and lifetimes for transitions in W LVIII
NASA Astrophysics Data System (ADS)
Aggarwal, Kanti M.; Keenan, Francis P.
2014-11-01
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 3s23p5, 3s3p6, 3s23p43d, 3s23p33d2, 3s3p43d2, 3s23p23d3, and 3p63d 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.
Energy levels, radiative rates, and lifetimes for transitions in W LVIII
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.
Energy level modification in lead sulfide quantum dot thin films through ligand exchange.
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. PMID:24824726
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.
Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane.
Li, Jun; Guo, Hua
2016-05-19
A full-dimensional potential energy surface is developed for dioxirane based on a high-fidelity fit of ∼46,000 ab initio points at the CCSD(T)-F12a/AVTZ level. The ro-vibrational levels of dioxirane were computed using the MULTIMODE method on this potential energy surface, and the agreement with the available experimental microwave spectrum is quite satisfactory. In addition, dipole moment surfaces have been constructed from ab initio data, and they allow the prediction of the infrared (IR) spectrum. PMID:26422048
NASA Technical Reports Server (NTRS)
Rendell, Alistair P.; Lee, Timothy J.
1991-01-01
The analytic energy gradient for the single and double excitation coupled-cluster (CCSD) wave function has been reformulated and implemented in a new set of programs. The reformulated set of gradient equations have a smaller computational cost than any previously published. The iterative solution of the linear equations and the construction of the effective density matrices are fully vectorized, being based on matrix multiplications. The new method has been used to investigate the Cl2O2 molecule, which has recently been postulated as an important intermediate in the destruction of ozone in the stratosphere. In addition to reporting computational timings, the CCSD equilibrium geometries, harmonic vibrational frequencies, infrared intensities, and relative energetics of three isomers of Cl2O2 are presented.
Intranasal Insulin Suppresses Food Intake via Enhancement of Brain Energy Levels in Humans
Jauch-Chara, Kamila; Friedrich, Alexia; Rezmer, Magdalena; Melchert, Uwe H.; G. Scholand-Engler, Harald; Hallschmid, Manfred; Oltmanns, Kerstin M.
2012-01-01
Cerebral insulin exerts anorexic effects in humans and animals. The underlying mechanisms, however, are not clear. Because insulin physiologically facilitates glucose uptake by most tissues of the body and thereby fosters intracellular energy supply, we hypothesized that intranasal insulin reduces food consumption via enhancement of the neuroenergetic level. In a double-blind, placebo–controlled, within-subject comparison, 15 healthy men (BMI 22.2 ± 0.37 kg/m2) aged 22–28 years were intranasally administered insulin (40 IU) or placebo after an overnight fast. Cerebral energy metabolism was assessed by 31P magnetic resonance spectroscopy. At 100 min after spray administration, participants consumed ad libitum from a test buffet. Our data show that intranasal insulin increases brain energy (i.e., adenosine triphosphate and phosphocreatine levels). Cerebral energy content correlates inversely with subsequent calorie intake in the control condition. Moreover, the neuroenergetic rise upon insulin administration correlates with the consecutive reduction in free-choice calorie consumption. Brain energy levels may therefore constitute a predictive value for food intake. Given that the brain synchronizes food intake behavior in dependence of its current energetic status, a future challenge in obesity treatment may be to therapeutically influence cerebral energy homeostasis. Intranasal insulin, after optimizing its application schema, seems a promising option in this regard. PMID:22586589
Energy levels and radiative transition rates for Ge XXXI, As XXXII, and Se XXXIII
Aggarwal, Sunny Singh, J.; Jha, A.K.S.; Mohan, Man
2014-07-15
Fine-structure energies of the 67 levels belonging to the 1s{sup 2}, 1s 2l, 1s3l, 1s4l, 1s5l, and 1s6l configurations of Ge XXXI, As XXXII, and Se XXXIII have been calculated using the General-Purpose Relativistic Atomic Structure Package. In addition, radiative rates, oscillator strengths, transition wavelengths, and line strengths have been calculated for all electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among these levels. Lifetimes are also presented for all excited levels of these three ions. We have compared our results with the results available in the literature and the accuracy of the data is assessed. We predict new energy levels, oscillator strengths, and transition probabilities where no other theoretical or experimental results are available, which will form the basis for future experimental work.
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. PMID:27117350
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
Energy Use and Power Levels in New Monitors and Personal Computers
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
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 .
Electronic energy levels of nanorings with impurities and Aharonov-Bohm effects
NASA Astrophysics Data System (ADS)
Ramírez, S.
2011-10-01
By modeling impurities along a nanoring as general potential forms the Schrödinger equation for ballistic electrons is shown to separate in cylindrical coordinates. We find an analytical eigenvalue equation for N delta-function-barrier impurities in the presence of magnetic flux. Previous calculations of the electronic states of a one-dimensional (1D) and two-dimensional (2D) nanoring for only one or two impurities modeled by equal square barriers is explicitly extended to three and four different or equal impurities modeled as delta-barrier, square-barrier, or delta-well potential forms. This is shown to be generalizable to any number N. Effects on the energy spectra due to magnetic flux and different kinds and numbers of impurities are compared in 1D and 2D nanorings.
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, Kalpha (K-L2,3)-Kbeta (K-M2,3); Lalpha (L3-M4,5)-Lbeta (L2-M4)-Lgamma (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. PMID:17481333
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.
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.
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.
Influence of climatic and geographical conditions on the level of energy consumption
NASA Astrophysics Data System (ADS)
Klimenko, V. V.
2012-03-01
It is shown that the consumption of electricity in modern postindustrial society is highly dependent on fundamental climatic and geographical characteristics, i.e., the average annual air temperature and the effective territory. According to this conception, the world market will be saturated by electric energy at the level of 60 trillion of kWh not earlier than at the end of the current century, which is three times above the present level.
Liu, Yongsheng; Hong, Ziruo; Chen, Qi; Chen, Huajun; Chang, Wei-Hsuan; Yang, Yang Michael; Song, Tze-Bin; Yang, Yang
2016-01-20
Conjugated small-molecule hole-transport materials (HTMs) with tunable energy levels are designed and synthesized for efficient perovskite solar cells. A champion device with efficiency of 16.2% is demonstrated using a dopant-free DERDTS-TBDT HTM, while the DORDTS-DFBT-HTM-based device shows an inferior performance of 6.2% due to its low hole mobility and unmatched HOMO level with the valence band of perovskite film. PMID:26588665
Resonance lines and energy levels of Cs III, Ba IV, and La V
NASA Technical Reports Server (NTRS)
Epstein, G. L.; Reader, J.
1976-01-01
Spectra of Cs III, Ba IV, and La V were photographed in a low-voltage sliding spark on a 10.7 m normal-incidence vacuum spectrograph. These ions are isoelectronic with neutral iodine and display a halogen-like energy level structure. Detailed isoelectronic comparisons, level transition diagrams, and tabular data on the transitions of the ions and percentage compositions of Cs III configurations are presented.
Greenberg, Harris R.; Blink, James A.; Fratoni, Massimiliano; Sutton, Mark; Ross, Amber D.
2012-07-01
A combination of transient heat transfer analytical solutions for a finite line source, a series of point sources, and a series of parallel infinite line sources were combined with a quasi-steady-state multi-layered cylindrical solution to simulate the temperature response of a deep geologic radioactive waste repository with multi-layered natural and engineered barriers. This evaluation was performed to provide information to scientists and decision makers to compare candidate geologic media for a repository (crystalline rock [granite], clay, salt, and deep borehole), and to provide input for the future evaluation of the trade-off between pre-emplacement surface storage time, waste package size, and repository footprint. This approach was selected in favor of the finite element solution typically used to analyze the temperature response because it allowed rapid comparison of a large number of alternative disposal options and design configurations. More than 100 combinations of waste form, geologic environment, repository design configuration, and surface storage times were analyzed and compared. The analytical solution approach used to analyze the repository temperature response allowed rapid comparison of a large number of alternative disposal options and design configurations. More than 100 combinations of waste form, geologic environment, repository design configuration, and surface storage times were analyzed and compared. This approach allowed investigation of the sensitivity of the results to combinations of parameters that show that there is much flexibility to be gained in terms of spent fuel management options by varying a few key parameters. This initial analysis used representative design concepts and thermal constraints based on international design concepts, and it also included waste forms representing future fuel cycles with high burnup fuels. Unlike repository designs with large open tunnels and pre-closure ventilation, all of the disposal concepts
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.
Energy levels and transition probabilities in the neutron-rich lanthanide nucleus sup 156 Sm
Hellstroem, M.; Fogelberg, B.; Spanier, L.; Mach, H. )
1990-05-01
The decay of {sup 156}Pm has been studied resulting in the first detailed information on the excited states of {sup 156}Sm. About 25 levels were found, of which two were {gamma}-decaying isomers. The expected low-lying quadrupole vibrational levels could not be identified. The observed decay rates for {beta} and {gamma} transitions have enabled the classification of some levels, including the {beta}-decaying ground state of {sup 156}Pm, in terms of specific two-quasiparticle states. The total beta-decay energy of {sup 156}Pm was obtained as 5.155(35) MeV.
Energy spectrum and Landau levels in bilayer graphene with spin-orbit interaction
NASA Astrophysics Data System (ADS)
Mireles, Francisco; Schliemann, John
2012-09-01
We present a theoretical study of the band structure and Landau levels in bilayer graphene at low energies in the presence of a transverse magnetic field and Rashba spin-orbit interaction in the regime of negligible trigonal distortion. Within an effective low-energy approach the (Löwdin partitioning theory), we derive an effective Hamiltonian for bilayer graphene that incorporates the influence of the Zeeman effect, the Rashba spin-orbit interaction and, inclusively, the role of the intrinsic spin-orbit interaction on the same footing. Particular attention is paid to the energy spectrum and Landau levels. Our modeling unveils the strong influence of the Rashba coupling λR in the spin splitting of the electron and hole bands. Graphene bilayers with weak Rashba spin-orbit interaction show a spin splitting linear in momentum and proportional to λR, but scaling inversely proportional to the interlayer hopping energy γ1. However, at robust spin-orbit coupling λR, the energy spectrum shows a strong warping behavior near the Dirac points. We find that the bias-induced gap in bilayer graphene decreases with increasing Rashba coupling, a behavior resembling a topological insulator transition. We further predict an unexpected asymmetric spin splitting and crossings of the Landau levels due to the interplay between the Rashba interaction and the external bias voltage. Our results are of relevance for interpreting magnetotransport and infrared cyclotron resonance measurements, including situations of comparatively weak spin-orbit coupling.
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)
Effects of level of feeding on energy utilization by Angora goats
Technology Transfer Automated Retrieval System (TEKTRAN)
Twelve mature Angora does were used in a replicated 3 × 3 Latin square to determine effects of feeding level on energy utilization. Fiber growth was determined in the first 4 wk of 6-wk periods, preceded by 14 or 18 d of adaptation. Metabolizability and gas exchange measures occurred in wk 4, foll...
24 CFR 990.185 - Utilities expense level: Incentives for energy conservation/rate reduction.
Code of Federal Regulations, 2012 CFR
2012-04-01
... 24 Housing and Urban Development 4 2012-04-01 2012-04-01 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 AND INDIAN HOUSING, DEPARTMENT OF HOUSING...
Prospective Physics Teachers' Level of Understanding Energy, Power and Force Concepts
ERIC Educational Resources Information Center
Saglam-Arslan, Aysegul; Kurnaz, Mehmet Altan
2009-01-01
The aim of this study is to determine prospective physics teachers' level of understanding of the concepts of energy and the related concepts of force and power. The study was carried out with the participation of 56 physics education department students at a university in Karadeniz region. All participants had previously taken an introductory…
Improved Experimental and Theoretical Energy Levels of Carbon I from Solar Infrared Spectra
NASA Technical Reports Server (NTRS)
Chang, Edward S.; Geller, Murray
1997-01-01
We have improved the energy levels in neutral carbon using high resolution infrared solar spectra. The main source is the ATMOS spectrum measured by the Fourier transaform spectroscopy technique from 600 to 4800 cm-1, supplemented by the MARK IV balloon data, covering from 4700 to 5700 cm-1.
Peculiarities of collisional excitation transfer with excited screened energy levels of atoms
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.
Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom
NASA Astrophysics Data System (ADS)
Tian Yi, Zhang; Neng Wu, Zheng
2009-08-01
Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases.
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…
Energy levels, radiative rates and electron impact excitation rates for transitions in C III
NASA Astrophysics Data System (ADS)
Aggarwal, Kanti M.; Keenan, Francis P.
2015-06-01
We report energy levels, radiative rates (A-values) and lifetimes for the astrophysically important Be-like ion C III. For the calculations, 166 levels belonging to the n ≤ 5 configurations are considered and the GRASP (General-purpose Relativistic Atomic Structure Package) is adopted. Einstein A-coefficients are provided for all E1, E2, M1 and M2 transitions, while lifetimes are compared with available measurements as well as theoretical results, and no large discrepancies noted. Our energy levels are assessed to be accurate to better than 1 per cent for a majority of levels, and A-values to better than 20 per cent for most transitions. Collision strengths are also calculated, for which the Dirac Atomic R-matrix Code (DARC) is used. A wide energy range, up to 21 Ryd, is considered and resonances resolved in a fine energy mesh in the thresholds region. The collision strengths are subsequently averaged over a Maxwellian velocity distribution to determine effective collision strengths up to a temperature of 8.0 × 105 K, sufficient for most astrophysical applications. Our data are compared with the recent R-matrix calculations of Fernández-Menchero et al., and significant differences (up to over an order of magnitude) are noted for several transitions over the complete temperature range of the results.
Source and level of dietary energy influence responses to an endotoxin challenge in beef steers.
Technology Transfer Automated Retrieval System (TEKTRAN)
Twenty-four Angus x Hereford crossbred steers (250 ± 2.7 SE kg initial BW) were used in a completely random design with a 3 x 2 arrangement of treatments to determine the effects of level and source of dietary energy and antibiotic administration on performance and immune function. Steers were allot...
Ueda, Shin-ya; Yoshikawa, Takahiro; Katsura, Yoshihiro; Usui, Tatsuya; Nakao, Hayato; Fujimoto, Shigeo
2009-04-01
We examined whether changes in gut hormone levels due to a single bout of aerobic exercise differ between obese young males and normal controls, and attempted to determine the involvement of hormonal changes during exercise in the regulation of energy balance (EB) in these obese subjects. Seven obese and seven age-matched subjects of normal weight participated in exercise and rest sessions. Subjects consumed a standardized breakfast that was followed by constant cycling exercise at 50% VO(2max) or rest for 60 min. At lunch, a test meal was presented, and energy intake (EI) and relative energy intake (REI) were calculated. Blood samples were obtained at 30 min intervals during both sessions for measurement of glucose, insulin, glucagon, ghrelin, peptide YY (PYY), and glucagon-like peptide-1 (GLP-1). Plasma levels of PYY and GLP-1 were increased by exercise, whereas plasma ghrelin levels were unaffected by exercise. The areas under the curve (AUC) of the time courses of PYY and GLP-1 levels did not significantly differ between the two groups. In contrast, EI and REI were decreased by exercise in both groups, and energy deficit was significantly larger in obese subjects than in normal controls. The present findings suggest that short-term EB during a single exercise session might be regulated not by increased amounts of these gut hormones per se. PMID:19158129
NASA Astrophysics Data System (ADS)
Gobbi, M.; Pietrobon, L.; Atxabal, A.; Bedoya-Pinto, A.; Sun, X.; Golmar, F.; Llopis, R.; Casanova, F.; Hueso, L. E.
2014-06-01
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.
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.
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.
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
First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces
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
First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces
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 the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.
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. PMID:22541009
A pediatric correlational study of stride interval dynamics, energy expenditure and activity level.
Ellis, Denine; Sejdic, Ervin; Zabjek, Karl; Chau, Tom
2014-08-01
The strength of time-dependent correlations known as stride interval (SI) dynamics has been proposed as an indicator of neurologically healthy gait. Most recently, it has been hypothesized that these dynamics may be necessary for gait efficiency although the supporting evidence to date is scant. The current study examines over-ground SI dynamics, and their relationship with the cost of walking and physical activity levels in neurologically healthy children aged nine to 15 years. Twenty participants completed a single experimental session consisting of three phases: 10 min resting, 15 min walking and 10 min recovery. The scaling exponent (α) was used to characterize SI dynamics while net energy cost was measured using a portable metabolic cart, and physical activity levels were determined based on a 7-day recall questionnaire. No significant linear relationships were found between a and the net energy cost measures (r < .07; p > .25) or between α and physical activity levels (r = .01, p = .62). However, there was a marked reduction in the variance of α as activity levels increased. Over-ground stride dynamics do not appear to directly reflect energy conservation of gait in neurologically healthy youth. However, the reduction in the variance of α with increasing physical activity suggests a potential exercise-moderated convergence toward a level of stride interval persistence for able-bodied youth reported in the literature. This latter finding warrants further investigation. PMID:24722770
On-Site Renewable Energy and Green Buildings: A System-Level Analysis.
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
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
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.
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.
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.
Critically Evaluated Energy Levels and Spectral Lines of Singly Ionized Indium (In II)
Kramida, A
2013-01-01
A comprehensive list of the best measured wavelengths in the In II spectrum has been compiled. Uncertainties of the wavelength measurements have been analyzed, and existing inconsistencies have been resolved. An optimized set of fine-structure energy levels that fits all observed wavelengths has been derived. Uncertainties of the energy level values have been reduced by an order of magnitude. An improved value of the ionization limit of In II has been determined by fitting quantum-defect and polarization formulas for several series of levels. Intensities of lines observed by different authors have been analyzed and converted to a uniform scale. A set of recommended values of radiative transition rates has been critically compiled, and uncertainties of these rates have been estimated. The hyperfine structure interval in the 5s 2S ground state of In III has been determined from the measurements of the 5sng and 5snh series in In II. PMID:26401424
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots
NASA Astrophysics Data System (ADS)
da Costa, D. R.; Zarenia, M.; Chaves, Andrey; Farias, G. A.; Peeters, F. M.
2016-02-01
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry.
NASA Astrophysics Data System (ADS)
nabili, sara; shahbazi majd, nafiseh
2013-04-01
any specified level were estimated by three several method including the strain energy in which is the areas of hysteresis loops, the arias intensity and the kinetic energy computed from the acceleration time histories at its corresponding level. Finally, the dependency of the demand energy to the soil and seismological parameters was shown by means of several diagrams.
Ishida, Mayumi; Toyota, Kazuo; Ehara, Masahiro; Frisch, Michael J; Nakatsuji, Hiroshi
2004-02-01
A method of calculating analytical energy gradients of the singlet and triplet excited states, ionized states, electron-attached states, and high-spin states from quartet to septet states by the symmetry-adapted-cluster configuration-interaction general-R method is developed and implemented. This method is a powerful tool in the studies of geometries, dynamics, and properties of the states of molecules in which not only one-electron processes but also two- and multielectron processes are involved. The performance of the present method was confirmed by calculating the geometries and the spectroscopic constants of the diatomic and polyatomic molecules in various electronic states involving the ground state and the one- to three-electron excited states. The accurate descriptions were obtained for the equilibrium geometries, vibrational frequencies, and adiabatic excitation energies, which show the potential usefulness of the present method. The particularly interesting applications were to the C' 1Ag state of acetylene, the A 2Deltau and B 2Sigmau+ states of CNC and the 4B1 and a 4Piu states of N3 radical. PMID:15268403
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.
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
Aziz, Najib; Fahey, John L; Detels, Roger; Butch, Anthony W
2003-07-01
C-reactive protein (CRP) is an acute-phase reactant whose levels increase in response to a variety of inflammatory stimuli. Elevated levels in serum are observed after trauma, tissue necrosis, infection, surgery, and myocardial infarction and are associated with an increased risk of cardiovascular disease. CRP levels are also elevated in noninflammatory states, such as obesity, sleep disturbances, depression, chronic fatigue, aging, and physical inactivity. In this study, the performance of a highly sensitive CRP enzyme immunoassay was evaluated, along with common laboratory variables (specimen type, processing time, and storage conditions) that may influence measured blood concentrations of CRP. The measurement range of the assay was from 0.4 to 50 microg/liter. Total imprecision (coefficient of variation) ranged from 8.1 to 11.4%. CRP levels obtained with the enzyme immunoassay were highly correlated with those obtained with an automated immunonephelometric assay. Comparable results were obtained for plasma (heparin and EDTA treated) and serum samples, and levels were unaffected by delays in sample processing and storage temperature. CRP levels were also unaffected by up to seven freeze-thaw cycles. The median CRP concentration in healthy adults was determined to be 0.94 mg/liter, with a 95% working reference interval of 0 to 6.9 mg/liter. In view of these data, we recommend that serial serum or plasma samples for CRP should be stored at 4 degrees C for short periods of time or at -70 degrees C for longer periods and tested within the same run to minimize interassay variability. PMID:12853400
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.
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.
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
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
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.
Evaluation of Affordable Prototype Houses at Two Levels of Energy Efficiency
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.
Energy-level structure of the hydrogen atom confined by a penetrable cylindrical cavity
NASA Astrophysics Data System (ADS)
Cabrera-Trujillo, R.; Méndez-Fragoso, R.; Cruz, S. A.
2016-01-01
The bound-state energy spectrum and its evolution for a hydrogen atom located along the axis of a standard cylindrical confining cavity with either impenetrable or penetrable confining boundaries are obtained by solving the stationary Schrödinger equation using a finite differences approach. New results are first presented for a nuclear-centered position for the penetrable case as the barrier height and cavity size change. Special attention is then given to the energy-level dependence on the nuclear position along the cylinder axis, where proper identification for the evolution of states from the nuclear-centered position (centered states) up to the cylinder cap (cap states) is proposed, while the corresponding state evolution for intermediate nuclear positions (intermediate states) remains consistent with node conservation and symmetry. It is found that in general the energy levels evolve with an increasing value as the nuclear position is shifted from the central position up to a cylinder cap. As the barrier height (and cavity size) are reduced, a progressive extinction of bound states appears in the order cap states, intermediate states and centered states. Finally, a predominance of cavity-size over barrier-height effects on the energy level shift is found.
Energy levels distribution in supersaturated silicon with titanium for photovoltaic applications
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.
ERIC Educational Resources Information Center
Liu, Phil D.; Chung, Kevin K. H.; McBride-Chang, Catherine; Tong, Xiuhong
2010-01-01
Among 30 Hong Kong Chinese fourth graders, sensitivities to character and word constructions were examined in judgment tasks at each level. There were three conditions across both tasks: the real condition, consisting of either actual two-character compound Chinese words or real Chinese compound characters; the reversed condition, with either the…
Deep-ocean contribution to sea level and energy budget not detectable over the past decade
NASA Astrophysics Data System (ADS)
Llovel, W.; Willis, J. K.; Landerer, F. W.; Fukumori, I.
2014-11-01
As the dominant reservoir of heat uptake in the climate system, the world's oceans provide a critical measure of global climate change. Here, we infer deep-ocean warming in the context of global sea-level rise and Earth's energy budget between January 2005 and December 2013. Direct measurements of ocean warming above 2,000 m depth explain about 32% of the observed annual rate of global mean sea-level rise. Over the entire water column, independent estimates of ocean warming yield a contribution of 0.77 +/- 0.28 mm yr-1 in sea-level rise and agree with the upper-ocean estimate to within the estimated uncertainties. Accounting for additional possible systematic uncertainties, the deep ocean (below 2,000 m) contributes -0.13 +/- 0.72 mm yr-1 to global sea-level rise and -0.08 +/- 0.43 W m-2 to Earth's energy balance. The net warming of the ocean implies an energy imbalance for the Earth of 0.64 +/- 0.44 W m-2 from 2005 to 2013.
Deep Ocean Contribution to Sea Level and Energy Budget Not Detectable over the Past Decade
NASA Astrophysics Data System (ADS)
Llovel, W.; Willis, J. K.; Landerer, F. W.; Fukumori, I.
2014-12-01
As the dominant reservoir of heat uptake in the climate system, the world's oceans provide a critical measure of global climate change. Here, we infer deep ocean warming in the context of global sea level rise and Earth's energy budget between January 2005 and December 2013 based on satellite altimetry, GRACE and Argo floats. Direct measurements of ocean warming above 2000m depth explain 0.9 +/- 0.15 mm/yr of the observed 2.78 +/- 0.32 mm/yr rate of global mean sea level rise. Over the entire water column, independent estimates of ocean warming yield a contribution of 0.77+/-0.28 mm/yr in sea level rise and agree with the upper ocean estimate to within the estimated uncertainties. Accounting for additional possible systematic uncertainties, the deep ocean (below 2000m) contributes -0.13 +/- 0.72 mm/yr to global sea level rise and -0.08 +/- 0.43 W/m2 to Earth's energy balance. The net warming of the ocean implies an energy imbalance for the Earth of 0.64 ± 0.44 W/m2 from 2005 to 2013.
NASA Astrophysics Data System (ADS)
Ochoa, Maicol A.; Bruch, Anton; Nitzan, Abraham
2016-07-01
We study the energy distribution in the extended resonant level model at equilibrium. Previous investigations [Phys. Rev. B 89, 161306 (2014), 10.1103/PhysRevB.89.161306; Phys. Rev. B 93, 115318 (2016), 10.1103/PhysRevB.93.115318] have found, for a resonant electronic level interacting with a thermal free-electron wide-band bath, that the expectation value for the energy of the interacting subsystem can be correctly calculated by considering a symmetric splitting of the interaction Hamiltonian between the subsystem and the bath. However, the general implications of this approach were questioned [Phys. Rev. B 92, 235440 (2015), 10.1103/PhysRevB.92.235440]. Here, we show that, already at equilibrium, such splitting fails to describe the energy fluctuations, as measured here by the second and third central moments (namely, width and skewness) of the energy distribution. Furthermore, we find that when the wide-band approximation does not hold, no splitting of the system-bath interaction can describe the system thermodynamics. We conclude that in general no proper division subsystem of the Hamiltonian of the composite system can account for the energy distribution of the subsystem. This also implies that the thermodynamic effects due to local changes in the subsystem cannot in general be described by such splitting.
A spectral-Lagrangian Boltzmann solver for a multi-energy level gas
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.
NASA Astrophysics Data System (ADS)
Pavlyuchko, A. I.; Yurchenko, S. N.; Tennyson, Jonathan
2015-07-01
A procedure for calculation of rotational-vibrational states of medium-sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalising a Hamiltonian matrix, which is partitioned into two sub-blocks. The first, smaller sub-block includes matrix elements with the largest contribution to the energy levels targeted in the calculations. The second, larger sub-block comprises those basis states which have little effect on these energy levels. Numerical perturbation theory, implemented as a Jacobi rotation, is used to compute the contributions from the matrix elements of the second sub-block. Only the first sub-block needs to be stored in memory and diagonalised. Calculations of the vibrational-rotational energy levels also employ a partitioning of the Hamiltonian matrix into sub-blocks, each of which corresponds either to a single vibrational state or a set of resonating vibrational states, with all associated rotational levels. Physically, this partitioning is efficient when the Coriolis coupling between different vibrational states is small. Numerical perturbation theory is used to include the cross-contributions from different vibrational states. Separate individual sub-blocks are then diagonalised, replacing the diagonalisation of a large Hamiltonian matrix with a number of small matrix diagonalisations. Numerical examples show that the proposed hybrid variational-perturbation method greatly speeds up the variational procedure without significant loss of precision for both vibrational-rotational energy levels and transition intensities. The hybrid scheme can be used for accurate nuclear motion calculations on molecules with up to 15 atoms on currently available computers.
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
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.
De Lange, W J; Stafford, W H L; Forsyth, G G; Le Maitre, D C
2012-05-30
Invasive alien plants (IAPs) impose significant social costs on the population of the Agulhas Plain region in South Africa due to their adverse impacts on ecosystem goods and services (decreased water supply and increased fire risk). While the cost of clearing IAPs is considerable, this paper assesses opportunities to reduce some of the social and environmental burdens (e.g. disruptions of ecosystems which have negative impacts on livelihoods) by using IAP biomass to produce bio-energy. However, such an initiative could increase financial dependency on these plants and is thus considered to be a major risk factor which could create adverse incentives to illegally grow these plants. A participatory decision-making process with active stakeholder participation is a key element in managing such an initiative. We used a multi-stakeholder engagement process and the analytical hierarchy process to define and weigh suitable criteria for the assessment of different "IAP biomass to bio-energy" technology scenarios on the Agulhas Plain. Feasible scenarios were constructed by means of an expert panel which were then ranked according to stakeholder preference. The six criteria were: minimising impacts on natural resources; job creation; certainty of benefits to local people in the study area; development of skills for life; technology performance and cost efficiency. This ranking was largely determined by the preference for resource efficiency in terms of minimising impacts on natural ecosystems and the localisation of benefits. The smaller, modular technologies were consequently preferred since these realise direct local benefits while developing local skills and capacity in their manufacture, sales and maintenance. The rankings as obtained in this study are context-bound, which implies that the findings only have limited application to areas with similar biophysical and socio-economic characteristics. However, the method itself is fully generalisable, and the same
A Methodology to Measure Synergy Among Energy-Efficiency Programs at the Program Participant Level
Tonn, B.E.
2003-11-14
This paper presents a methodology designed to measure synergy among energy-efficiency programs at the program participant level (e.g., households, firms). Three different definitions of synergy are provided: strong, moderate, and weak. Data to measure synergy can be collected through simple survey questions. Straightforward mathematical techniques can be used to estimate the three types of synergy and explore relative synergistic impacts of different subsets of programs. Empirical research is needed to test the concepts and methods and to establish quantitative expectations about synergistic relationships among programs. The market for new energy-efficient motors is the context used to illustrate all the concepts and methods in this paper.
Microwave energy for post-calcination treatment of high-level nuclear wastes
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.
NASA Astrophysics Data System (ADS)
Lü, W.; Tokuhiro, Y.; Umezu, I.; Sugimura, A.; Nagasaki, Y.
2006-10-01
Fluorescent resonance energy transfer between the poly(ethylene glycol)-b-poly(2-(N ,N-dimethylamino)ethyl methacrylate) stabilized CdS quantum dots (QDs) and texas-red streptavidin was observed. We propose a four-state model to explain photoluminescence (PL) process of CdS QDs and suggest that there are two emission processes originated from shallow and deep trap energy levels corresponding to fast and slow components of PL decay, respectively. Energy transfer mechanism was discussed based on Dexter theory [J. Chem. Phys. 21, 863 (1953)] and the proposed four-state model. It is found that the energy transfer efficiency of deep energy level is higher than that of shallow energy level. The calculated distance between QD and texas red with the parameters of shallow energy level is the same with that of deep level, which indicates that the proposed model is reasonable for explaining the PL dynamics of CdS QDs.
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.
NASA Astrophysics Data System (ADS)
Nikitin, A. V.; Rey, M.; Tyuterev, Vl. G.
2015-03-01
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 AB4 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)-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 CH4 molecule is demonstrated.
A Weak, Positive Feedback Between Sea Level and the Earth's Planetary Energy Budget
NASA Astrophysics Data System (ADS)
Marzeion, B.; Levermann, A.
2014-12-01
Increases in global mean temperature lead to increasing sea level mostly by loss of land ice mass and thermal expansion of the ocean. On millennial timescales, a warming of 5 K leads to flooding of about 1.6 % of Earth's current land surface, when taking into account the spatial distribution of relative sea-level rise caused by mass redistribution and isostatic rebound (Marzeion & Levermann, 2014). While there is great seasonal and spatial variability, the planetary albedo over the ocean is generally slightly lower than over land. We use millennial-scale, spatially explicit projections of relative sea-level rise, and the observed spatio-temporal distribution of planetary albedo and incident shortwave radiation, to determine the strength of the feedback between sea-level rise and the planetary energy budget. We find that the feedback is positive, but very weak. While the spatial pattern of sea-level rise is varying strongly with temperature, we find that the strength of the feedback is relatively independent of the temperature change, and around 0.8±0.1 %; i.e., an external forcing of 1 W/m2 will result in 1.008 W/m2 change of the energy balance.
Du, H; Shi, G; Huang, M; Jin, C
2000-06-01
Single-colour and two-colour multiphoton resonant ionization spectra of uranium atom were studied extensively with a Nd:YAG laser-pumped dye laser atomic beam apparatus time-of-flight mass spectrometer in our laboratory. The energy locations of high-lying odd-parity levels in the region 33,003-34,264 cm-1, measured by a two-colour three-step ionization technique, were reported here. The angular momentum quantum number J was uniquely assigned for these levels by using angular momentum selection rules. PMID:12958925
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.
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.
Level Energies, Oscillator Strengths and Lifetimes for Transitions in Pb IV
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.
Detection of high-frequency energy level changes in speech and singing.
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
Detection of high-frequency energy level changes in speech and singing
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
NASA Astrophysics Data System (ADS)
Lin, Chun-Hua; Cho, Sheng-Lung; Lin, Shiuan-Huei; Chi, Sien; Hsu, Ken-Yuh
2014-11-01
We investigate a two-wavelength method for recording a persistent hologram in a doped photopolymer. The recording method is based on two separated optical excitations of the four-energy-level system of the doped element, one at λ=325 nm as the sensitizing wavelength and the other at λ=647 nm as the writing wavelength, allowing for an experimental demonstration of nondestructive readout in phenanthrenequinone-doped poly(methyl methacrylate). Further, a four-energy-level rate equations model is proposed for describing the dynamics of hologram recording. The model successfully explains our experimental finding and further provides a general method to investigate such a two-wavelength holographic recording in photopolymer.
Spectrum and energy levels of the sodiumlike ion Sr/sup 27+/
Reader, J.
1986-06-01
The spectrum of Sr/sup 27+/ was observed with a laser-produced plasma and a 2.2-m grazing-incidence spectrograph in the region 12--160 A-circle. From the identification of 37 lines, a system of 27 energy levels of the type 2p-italic/sup 6/n-italicl-italic was determined. The level system includes the configurations n-italics-italic(n-italic = 3-5), n-italicp-italic(n-italic = 3-6), n-italicd-italic(n-italic = 3-7), n-italicf-italic(n-italic = 4-6), and 5g-italic. The ionization energy is determined as 11 188200 +- 1000 cm/sup -1/ (1387.16 +- 0.12 eV).
The program LOPT for least-squares optimization of energy levels
NASA Astrophysics Data System (ADS)
Kramida, A. E.
2011-02-01
The article describes a program that solves the least-squares optimization problem for finding the energy levels of a quantum-mechanical system based on a set of measured energy separations or wavelengths of transitions between those energy levels, as well as determining the Ritz wavelengths of transitions and their uncertainties. The energy levels are determined by solving the matrix equation of the problem, and the uncertainties of the Ritz wavenumbers are determined from the covariance matrix of the problem. Program summaryProgram title: LOPT Catalogue identifier: AEHM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 19 254 No. of bytes in distributed program, including test data, etc.: 427 839 Distribution format: tar.gz Programming language: Perl v.5 Computer: PC, Mac, Unix workstations Operating system: MS Windows (XP, Vista, 7), Mac OS X, Linux, Unix (AIX) RAM: 3 Mwords or more Word size: 32 or 64 Classification: 2.2 Nature of problem: The least-squares energy-level optimization problem, i.e., finding a set of energy level values that best fits the given set of transition intervals. Solution method: The solution of the least-squares problem is found by solving the corresponding linear matrix equation, where the matrix is constructed using a new method with variable substitution. Restrictions: A practical limitation on the size of the problem N is imposed by the execution time, which scales as N and depends on the computer. Unusual features: Properly rounds the resulting data and formats the output in a format suitable for viewing with spreadsheet editing software. Estimates numerical errors resulting from the limited machine precision. Running time: 1 s for N=100, or 60 s for N=400 on a typical PC.
Interfacial energy level bending in a crystalline p/p-type organic heterostructure
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.
Energy levels, radiative rates, and lifetimes for transitions in W XL
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.
Calculations of energy levels and lifetimes of low-lying states of barium and radium
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.
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.
Organic semiconductor density of states controls the energy level alignment at electrode interfaces
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
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.